diff --git a/data/atoms.nodes b/data/atoms.nodes index 868949a..9bb6a2e 100644 --- a/data/atoms.nodes +++ b/data/atoms.nodes @@ -1,89 +1,19 @@ Identifier Score Symbol URL -1 0 C12 about:blank -2 0 C11 about:blank -3 0 O4 about:blank -4 0 O3 about:blank -5 0 C10 about:blank -6 0 C13 about:blank -7 0 O5 about:blank -8 0 C14 about:blank -9 0 H17 about:blank -10 0 C15 about:blank -11 0 C16 about:blank -12 0 H20 about:blank -13 0 O6 about:blank -14 0 H1 about:blank -15 0 C17 about:blank -16 0 C19 about:blank -17 0 O7 about:blank -18 0 C18 about:blank -19 0 C9 about:blank -20 0 C8 about:blank -21 0 H10 about:blank -22 0 O2 about:blank -23 0 C7 about:blank -24 0 O1 about:blank -25 0 C6AR about:blank -26 0 C1AR about:blank -27 0 H5 about:blank -28 0 C2ARa about:blank -29 0 H6 about:blank -30 0 C3ARa about:blank -31 0 H7 about:blank -32 0 C4AR about:blank -33 0 H8 about:blank -34 0 C5AR about:blank -35 0 H9 about:blank -36 0 C29 about:blank -37 0 O10 about:blank -38 0 H2 about:blank -39 0 C30 about:blank -40 0 C26 about:blank -41 0 C23 about:blank -42 0 C28 about:blank -43 0 C24 about:blank -44 0 C25 about:blank -45 0 C31 about:blank -46 0 H39 about:blank -47 0 O11 about:blank -48 0 C32 about:blank -49 0 O12 about:blank -50 0 C33 about:blank -51 0 H40 about:blank -52 0 O13 about:blank -53 0 H3 about:blank -54 0 C34 about:blank -55 0 H41 about:blank -56 0 C35ARb about:blank -57 0 C40AR about:blank -58 0 H46 about:blank -59 0 N1 about:blank -60 0 H4 about:blank -61 0 C41 about:blank -62 0 O14 about:blank -63 0 C42ARa about:blank -64 0 C43AR about:blank -65 0 H47 about:blank -66 0 C47ARa about:blank -67 0 H51 about:blank -68 0 C46AR about:blank -69 0 H50 about:blank -70 0 C45AR about:blank -71 0 H49 about:blank -72 0 C44AR about:blank -73 0 H48 about:blank -74 0 C36ARb about:blank -75 0 H42 about:blank -76 0 C37AR about:blank -77 0 H43 about:blank -78 0 C38AR about:blank -79 0 H44 about:blank -80 0 C39AR about:blank -81 0 H45 about:blank -82 0 C20 about:blank -83 0 H24 about:blank -84 0 O8 about:blank -85 0 C21 about:blank -86 0 O9 about:blank -87 0 C22 about:blank -88 0 C27 about:blank \ No newline at end of file +1 0 O3 about:blank +2 0 C2 about:blank +3 0 O1 about:blank +4 0 C4 about:blank +5 0 H12 about:blank +6 0 H13 about:blank +7 0 C5 about:blank +8 0 H14 about:blank +9 0 H15 about:blank +10 0 C6 about:blank +11 0 H7 about:blank +12 0 C11 about:blank +13 0 H16 about:blank +14 0 H17 about:blank +15 0 H18 about:blank +16 0 C8 about:blank +17 0 O9 about:blank +18 0 O10 about:blank \ No newline at end of file diff --git a/data/bonds.links b/data/bonds.links index 0fa4022..05ce8ee 100644 --- a/data/bonds.links +++ b/data/bonds.links @@ -2,93 +2,16 @@ 2 3 2 4 4 5 -5 6 -5 8 -5 19 -6 7 +4 6 +4 7 7 8 -8 9 -8 10 +7 9 +7 10 10 11 -11 12 -11 13 -11 15 -13 14 -15 16 -15 18 -15 19 +10 12 +10 16 +12 13 +12 14 +12 15 16 17 -16 82 -19 20 -20 21 -20 22 -20 36 -22 23 -23 24 -23 25 -25 26 -25 34 -26 27 -26 28 -28 29 -28 30 -30 31 -30 32 -32 33 -32 34 -34 35 -36 37 -36 39 -36 40 -37 38 -39 45 -40 41 -40 42 -40 88 -41 43 -41 82 -43 44 -43 45 -45 46 -45 47 -47 48 -48 49 -48 50 -50 51 -50 52 -50 54 -52 53 -54 55 -54 56 -54 59 -56 57 -56 74 -57 58 -57 80 -59 60 -59 61 -61 62 -61 63 -63 64 -63 66 -64 65 -64 72 -66 67 -66 68 -68 69 -68 70 -70 71 -70 72 -72 73 -74 75 -74 76 -76 77 -76 78 -78 79 -78 80 -80 81 -82 83 -82 84 -84 85 -85 86 -85 87 \ No newline at end of file +16 18 \ No newline at end of file diff --git a/data/modules.links b/data/modules.links index cb24ba1..7943c78 100644 --- a/data/modules.links +++ b/data/modules.links @@ -15,74 +15,4 @@ small 14 small 15 small 16 small 17 -small 18 -small 19 -small 20 -small 21 -small 22 -small 23 -small 24 -small 25 -small 26 -small 27 -small 28 -small 29 -small 30 -small 31 -small 32 -small 33 -small 34 -small 35 -small 36 -small 37 -small 38 -small 39 -small 40 -small 41 -small 42 -small 43 -small 44 -small 45 -small 46 -small 47 -small 48 -small 49 -small 50 -small 51 -small 52 -small 53 -small 54 -small 55 -small 56 -small 57 -small 58 -small 59 -small 60 -small 61 -small 62 -small 63 -small 64 -small 65 -small 66 -small 67 -small 68 -small 69 -small 70 -small 71 -small 72 -small 73 -small 74 -small 75 -small 76 -small 77 -small 78 -small 79 -small 80 -small 81 -small 82 -small 83 -small 84 -small 85 -small 86 -small 87 -small 88 \ No newline at end of file +small 18 \ No newline at end of file diff --git a/data/partitions.annotations b/data/partitions.annotations index 6cdb4eb..077f66f 100644 --- a/data/partitions.annotations +++ b/data/partitions.annotations @@ -1,209 +1,17 @@ Identifier Category Score Symbol URL -type_(CH3) type 0 CH3 about:blank +type_(OM) type 0 OM about:blank resnr_(1) resnr 0 1 about:blank -resid_(_JDN) resid 0 _JDN about:blank -atom_(C12) atom 0 C12 about:blank -cgnr_(1) cgnr 0 1 about:blank -charge_(0.096) charge 0 0.096 about:blank -mass_(15.0350) mass 0 15.0350 about:blank +resid_(RKEY) resid 0 RKEY about:blank +atom_(O3) atom 0 O3 about:blank type_(C) type 0 C about:blank +atom_(C2) atom 0 C2 about:blank +atom_(O1) atom 0 O1 about:blank +atom_(C4) atom 0 C4 about:blank +core_&_shell_(c&s) core_&_shell 0 c&s about:blank +atom_(C5) atom 0 C5 about:blank +atom_(C6) atom 0 C6 about:blank +core_(s) core 0 s about:blank atom_(C11) atom 0 C11 about:blank -charge_(0.266) charge 0 0.266 about:blank -mass_(12.0110) mass 0 12.0110 about:blank -type_(O) type 0 O about:blank -atom_(O4) atom 0 O4 about:blank -charge_(-0.362) charge 0 -0.362 about:blank -mass_(15.9994) mass 0 15.9994 about:blank -total_charge_(0.000) total_charge 0 0.000 about:blank -type_(OE) type 0 OE about:blank -atom_(O3) atom 0 O3 about:blank -cgnr_(2) cgnr 0 2 about:blank -charge_(-0.222) charge 0 -0.222 about:blank -atom_(C10) atom 0 C10 about:blank -charge_(0.068) charge 0 0.068 about:blank -type_(CH2r) type 0 CH2r about:blank -atom_(C13) atom 0 C13 about:blank -charge_(0.154) charge 0 0.154 about:blank -mass_(14.0270) mass 0 14.0270 about:blank -atom_(O5) atom 0 O5 about:blank -cgnr_(3) cgnr 0 3 about:blank -charge_(-0.242) charge 0 -0.242 about:blank -atom_(C14) atom 0 C14 about:blank -charge_(0.023) charge 0 0.023 about:blank -type_(HC) type 0 HC about:blank -atom_(H17) atom 0 H17 about:blank -charge_(0.102) charge 0 0.102 about:blank -mass_(1.0080) mass 0 1.0080 about:blank -atom_(C15) atom 0 C15 about:blank -charge_(-0.026) charge 0 -0.026 about:blank -total_charge_(-0.143) total_charge 0 -0.143 about:blank -atom_(C16) atom 0 C16 about:blank -cgnr_(4) cgnr 0 4 about:blank -charge_(0.100) charge 0 0.100 about:blank -atom_(H20) atom 0 H20 about:blank -charge_(0.030) charge 0 0.030 about:blank -type_(OA) type 0 OA about:blank -atom_(O6) atom 0 O6 about:blank -charge_(-0.302) charge 0 -0.302 about:blank -type_(HS14) type 0 HS14 about:blank -atom_(H1) atom 0 H1 about:blank -charge_(0.172) charge 0 0.172 about:blank -atom_(C17) atom 0 C17 about:blank -cgnr_(5) cgnr 0 5 about:blank -charge_(-0.088) charge 0 -0.088 about:blank -atom_(C19) atom 0 C19 about:blank -charge_(0.305) charge 0 0.305 about:blank -atom_(O7) atom 0 O7 about:blank -charge_(-0.278) charge 0 -0.278 about:blank -atom_(C18) atom 0 C18 about:blank -charge_(0.061) charge 0 0.061 about:blank -total_charge_(-0.000) total_charge 0 -0.000 about:blank -type_(CH1) type 0 CH1 about:blank -atom_(C9) atom 0 C9 about:blank -cgnr_(6) cgnr 0 6 about:blank -charge_(-0.006) charge 0 -0.006 about:blank -mass_(13.0190) mass 0 13.0190 about:blank atom_(C8) atom 0 C8 about:blank -charge_(0.029) charge 0 0.029 about:blank -atom_(H10) atom 0 H10 about:blank -charge_(0.235) charge 0 0.235 about:blank -atom_(O2) atom 0 O2 about:blank -charge_(-0.258) charge 0 -0.258 about:blank -atom_(C7) atom 0 C7 about:blank -cgnr_(7) cgnr 0 7 about:blank -charge_(0.431) charge 0 0.431 about:blank -atom_(O1) atom 0 O1 about:blank -charge_(-0.367) charge 0 -0.367 about:blank -atom_(C6AR) atom 0 C6AR about:blank -charge_(-0.135) charge 0 -0.135 about:blank -atom_(C1AR) atom 0 C1AR about:blank -charge_(-0.048) charge 0 -0.048 about:blank -atom_(H5) atom 0 H5 about:blank -charge_(0.119) charge 0 0.119 about:blank -atom_(C2ARa) atom 0 C2ARa about:blank -cgnr_(8) cgnr 0 8 about:blank -charge_(-0.114) charge 0 -0.114 about:blank -atom_(H6) atom 0 H6 about:blank -charge_(0.111) charge 0 0.111 about:blank -atom_(C3ARa) atom 0 C3ARa about:blank -charge_(-0.069) charge 0 -0.069 about:blank -atom_(H7) atom 0 H7 about:blank -charge_(0.072) charge 0 0.072 about:blank -atom_(C4AR) atom 0 C4AR about:blank -cgnr_(9) cgnr 0 9 about:blank -atom_(H8) atom 0 H8 about:blank -atom_(C5AR) atom 0 C5AR about:blank -atom_(H9) atom 0 H9 about:blank -total_charge_(0.068) total_charge 0 0.068 about:blank -atom_(C29) atom 0 C29 about:blank -cgnr_(10) cgnr 0 10 about:blank -charge_(0.118) charge 0 0.118 about:blank -atom_(O10) atom 0 O10 about:blank -charge_(-0.301) charge 0 -0.301 about:blank -atom_(H2) atom 0 H2 about:blank -charge_(0.185) charge 0 0.185 about:blank -atom_(C30) atom 0 C30 about:blank -charge_(-0.002) charge 0 -0.002 about:blank -atom_(C26) atom 0 C26 about:blank -cgnr_(11) cgnr 0 11 about:blank -charge_(0.071) charge 0 0.071 about:blank -atom_(C23) atom 0 C23 about:blank -charge_(-0.121) charge 0 -0.121 about:blank -atom_(C28) atom 0 C28 about:blank -charge_(0.050) charge 0 0.050 about:blank -atom_(C24) atom 0 C24 about:blank -cgnr_(12) cgnr 0 12 about:blank -charge_(-0.119) charge 0 -0.119 about:blank -atom_(C25) atom 0 C25 about:blank -atom_(C31) atom 0 C31 about:blank -cgnr_(13) cgnr 0 13 about:blank -atom_(H39) atom 0 H39 about:blank -charge_(0.099) charge 0 0.099 about:blank -atom_(O11) atom 0 O11 about:blank -charge_(-0.253) charge 0 -0.253 about:blank -atom_(C32) atom 0 C32 about:blank -cgnr_(14) cgnr 0 14 about:blank -charge_(0.292) charge 0 0.292 about:blank -atom_(O12) atom 0 O12 about:blank -charge_(-0.356) charge 0 -0.356 about:blank -atom_(C33) atom 0 C33 about:blank -charge_(0.078) charge 0 0.078 about:blank -atom_(H40) atom 0 H40 about:blank -charge_(0.075) charge 0 0.075 about:blank -atom_(O13) atom 0 O13 about:blank -charge_(-0.305) charge 0 -0.305 about:blank -atom_(H3) atom 0 H3 about:blank -charge_(0.216) charge 0 0.216 about:blank -atom_(C34) atom 0 C34 about:blank -cgnr_(15) cgnr 0 15 about:blank -charge_(-0.019) charge 0 -0.019 about:blank -atom_(H41) atom 0 H41 about:blank -charge_(0.116) charge 0 0.116 about:blank -atom_(C35ARb) atom 0 C35ARb about:blank -charge_(-0.117) charge 0 -0.117 about:blank -atom_(C40AR) atom 0 C40AR about:blank -atom_(H46) atom 0 H46 about:blank -charge_(0.108) charge 0 0.108 about:blank -type_(N) type 0 N about:blank -atom_(N1) atom 0 N1 about:blank -cgnr_(16) cgnr 0 16 about:blank -charge_(-0.030) charge 0 -0.030 about:blank -mass_(14.0067) mass 0 14.0067 about:blank -atom_(H4) atom 0 H4 about:blank -charge_(0.097) charge 0 0.097 about:blank -atom_(C41) atom 0 C41 about:blank -charge_(0.309) charge 0 0.309 about:blank -atom_(O14) atom 0 O14 about:blank -charge_(-0.376) charge 0 -0.376 about:blank -atom_(C42ARa) atom 0 C42ARa about:blank -cgnr_(17) cgnr 0 17 about:blank -charge_(-0.053) charge 0 -0.053 about:blank -atom_(C43AR) atom 0 C43AR about:blank -charge_(-0.064) charge 0 -0.064 about:blank -atom_(H47) atom 0 H47 about:blank -charge_(0.117) charge 0 0.117 about:blank -atom_(C47ARa) atom 0 C47ARa about:blank -cgnr_(18) cgnr 0 18 about:blank -atom_(H51) atom 0 H51 about:blank -atom_(C46AR) atom 0 C46AR about:blank -charge_(-0.116) charge 0 -0.116 about:blank -atom_(H50) atom 0 H50 about:blank -charge_(0.107) charge 0 0.107 about:blank -total_charge_(0.044) total_charge 0 0.044 about:blank -atom_(C45AR) atom 0 C45AR about:blank -cgnr_(19) cgnr 0 19 about:blank -charge_(-0.090) charge 0 -0.090 about:blank -atom_(H49) atom 0 H49 about:blank -atom_(C44AR) atom 0 C44AR about:blank -atom_(H48) atom 0 H48 about:blank -atom_(C36ARb) atom 0 C36ARb about:blank -cgnr_(20) cgnr 0 20 about:blank -atom_(H42) atom 0 H42 about:blank -atom_(C37AR) atom 0 C37AR about:blank -charge_(-0.096) charge 0 -0.096 about:blank -atom_(H43) atom 0 H43 about:blank -total_charge_(0.031) total_charge 0 0.031 about:blank -atom_(C38AR) atom 0 C38AR about:blank -cgnr_(21) cgnr 0 21 about:blank -charge_(-0.087) charge 0 -0.087 about:blank -atom_(H44) atom 0 H44 about:blank -charge_(0.076) charge 0 0.076 about:blank -atom_(C39AR) atom 0 C39AR about:blank -atom_(H45) atom 0 H45 about:blank -atom_(C20) atom 0 C20 about:blank -cgnr_(22) cgnr 0 22 about:blank -charge_(0.056) charge 0 0.056 about:blank -atom_(H24) atom 0 H24 about:blank -charge_(0.081) charge 0 0.081 about:blank -atom_(O8) atom 0 O8 about:blank -charge_(-0.206) charge 0 -0.206 about:blank -atom_(C21) atom 0 C21 about:blank -charge_(0.390) charge 0 0.390 about:blank atom_(O9) atom 0 O9 about:blank -charge_(-0.321) charge 0 -0.321 about:blank -atom_(C22) atom 0 C22 about:blank -cgnr_(23) cgnr 0 23 about:blank -charge_(-0.000) charge 0 -0.000 about:blank -atom_(C27) atom 0 C27 about:blank -cgnr_(24) cgnr 0 24 about:blank -charge_(0.000) charge 0 0.000 about:blank \ No newline at end of file +atom_(O10) atom 0 O10 about:blank \ No newline at end of file diff --git a/data/partitions.links b/data/partitions.links index 3ae4b1b..01f9e97 100644 --- a/data/partitions.links +++ b/data/partitions.links @@ -1,89 +1,19 @@ -1 resnr_(1) resid_(_JDN) atom_(C12) cgnr_(1) charge_(0.096) mass_(15.0350) -2 resnr_(1) resid_(_JDN) atom_(C11) cgnr_(1) charge_(0.266) mass_(12.0110) -3 resnr_(1) resid_(_JDN) atom_(O4) cgnr_(1) charge_(-0.362) mass_(15.9994) total_charge_(0.000) -4 resnr_(1) resid_(_JDN) atom_(O3) cgnr_(2) charge_(-0.222) mass_(15.9994) -5 resnr_(1) resid_(_JDN) atom_(C10) cgnr_(2) charge_(0.068) mass_(12.0110) -6 resnr_(1) resid_(_JDN) atom_(C13) cgnr_(2) charge_(0.154) mass_(14.0270) total_charge_(0.000) -7 resnr_(1) resid_(_JDN) atom_(O5) cgnr_(3) charge_(-0.242) mass_(15.9994) -8 resnr_(1) resid_(_JDN) atom_(C14) cgnr_(3) charge_(0.023) mass_(12.0110) -9 resnr_(1) resid_(_JDN) atom_(H17) cgnr_(3) charge_(0.102) mass_(1.0080) -10 resnr_(1) resid_(_JDN) atom_(C15) cgnr_(3) charge_(-0.026) mass_(14.0270) total_charge_(-0.143) -11 resnr_(1) resid_(_JDN) atom_(C16) cgnr_(4) charge_(0.100) mass_(12.0110) -12 resnr_(1) resid_(_JDN) atom_(H20) cgnr_(4) charge_(0.030) mass_(1.0080) -13 resnr_(1) resid_(_JDN) atom_(O6) cgnr_(4) charge_(-0.302) mass_(15.9994) -14 resnr_(1) resid_(_JDN) atom_(H1) cgnr_(4) charge_(0.172) mass_(1.0080) total_charge_(0.000) -15 resnr_(1) resid_(_JDN) atom_(C17) cgnr_(5) charge_(-0.088) mass_(12.0110) -16 resnr_(1) resid_(_JDN) atom_(C19) cgnr_(5) charge_(0.305) mass_(12.0110) -17 resnr_(1) resid_(_JDN) atom_(O7) cgnr_(5) charge_(-0.278) mass_(15.9994) -18 resnr_(1) resid_(_JDN) atom_(C18) cgnr_(5) charge_(0.061) mass_(15.0350) total_charge_(-0.000) -19 resnr_(1) resid_(_JDN) atom_(C9) cgnr_(6) charge_(-0.006) mass_(13.0190) -20 resnr_(1) resid_(_JDN) atom_(C8) cgnr_(6) charge_(0.029) mass_(12.0110) -21 resnr_(1) resid_(_JDN) atom_(H10) cgnr_(6) charge_(0.235) mass_(1.0080) -22 resnr_(1) resid_(_JDN) atom_(O2) cgnr_(6) charge_(-0.258) mass_(15.9994) total_charge_(0.000) -23 resnr_(1) resid_(_JDN) atom_(C7) cgnr_(7) charge_(0.431) mass_(12.0110) -24 resnr_(1) resid_(_JDN) atom_(O1) cgnr_(7) charge_(-0.367) mass_(15.9994) -25 resnr_(1) resid_(_JDN) atom_(C6AR) cgnr_(7) charge_(-0.135) mass_(12.0110) -26 resnr_(1) resid_(_JDN) atom_(C1AR) cgnr_(7) charge_(-0.048) mass_(12.0110) -27 resnr_(1) resid_(_JDN) atom_(H5) cgnr_(7) charge_(0.119) mass_(1.0080) total_charge_(-0.000) -28 resnr_(1) resid_(_JDN) atom_(C2ARa) cgnr_(8) charge_(-0.114) mass_(12.0110) -29 resnr_(1) resid_(_JDN) atom_(H6) cgnr_(8) charge_(0.111) mass_(1.0080) -30 resnr_(1) resid_(_JDN) atom_(C3ARa) cgnr_(8) charge_(-0.069) mass_(12.0110) -31 resnr_(1) resid_(_JDN) atom_(H7) cgnr_(8) charge_(0.072) mass_(1.0080) total_charge_(-0.000) -32 resnr_(1) resid_(_JDN) atom_(C4AR) cgnr_(9) charge_(-0.114) mass_(12.0110) -33 resnr_(1) resid_(_JDN) atom_(H8) cgnr_(9) charge_(0.111) mass_(1.0080) -34 resnr_(1) resid_(_JDN) atom_(C5AR) cgnr_(9) charge_(-0.048) mass_(12.0110) -35 resnr_(1) resid_(_JDN) atom_(H9) cgnr_(9) charge_(0.119) mass_(1.0080) total_charge_(0.068) -36 resnr_(1) resid_(_JDN) atom_(C29) cgnr_(10) charge_(0.118) mass_(12.0110) -37 resnr_(1) resid_(_JDN) atom_(O10) cgnr_(10) charge_(-0.301) mass_(15.9994) -38 resnr_(1) resid_(_JDN) atom_(H2) cgnr_(10) charge_(0.185) mass_(1.0080) -39 resnr_(1) resid_(_JDN) atom_(C30) cgnr_(10) charge_(-0.002) mass_(14.0270) total_charge_(0.000) -40 resnr_(1) resid_(_JDN) atom_(C26) cgnr_(11) charge_(0.071) mass_(12.0110) -41 resnr_(1) resid_(_JDN) atom_(C23) cgnr_(11) charge_(-0.121) mass_(12.0110) -42 resnr_(1) resid_(_JDN) atom_(C28) cgnr_(11) charge_(0.050) mass_(15.0350) total_charge_(0.000) -43 resnr_(1) resid_(_JDN) atom_(C24) cgnr_(12) charge_(-0.119) mass_(12.0110) -44 resnr_(1) resid_(_JDN) atom_(C25) cgnr_(12) charge_(0.119) mass_(15.0350) total_charge_(0.000) -45 resnr_(1) resid_(_JDN) atom_(C31) cgnr_(13) charge_(0.154) mass_(12.0110) -46 resnr_(1) resid_(_JDN) atom_(H39) cgnr_(13) charge_(0.099) mass_(1.0080) -47 resnr_(1) resid_(_JDN) atom_(O11) cgnr_(13) charge_(-0.253) mass_(15.9994) total_charge_(0.000) -48 resnr_(1) resid_(_JDN) atom_(C32) cgnr_(14) charge_(0.292) mass_(12.0110) -49 resnr_(1) resid_(_JDN) atom_(O12) cgnr_(14) charge_(-0.356) mass_(15.9994) -50 resnr_(1) resid_(_JDN) atom_(C33) cgnr_(14) charge_(0.078) mass_(12.0110) -51 resnr_(1) resid_(_JDN) atom_(H40) cgnr_(14) charge_(0.075) mass_(1.0080) -52 resnr_(1) resid_(_JDN) atom_(O13) cgnr_(14) charge_(-0.305) mass_(15.9994) -53 resnr_(1) resid_(_JDN) atom_(H3) cgnr_(14) charge_(0.216) mass_(1.0080) total_charge_(0.000) -54 resnr_(1) resid_(_JDN) atom_(C34) cgnr_(15) charge_(-0.019) mass_(12.0110) -55 resnr_(1) resid_(_JDN) atom_(H41) cgnr_(15) charge_(0.116) mass_(1.0080) -56 resnr_(1) resid_(_JDN) atom_(C35ARb) cgnr_(15) charge_(-0.117) mass_(12.0110) -57 resnr_(1) resid_(_JDN) atom_(C40AR) cgnr_(15) charge_(-0.088) mass_(12.0110) -58 resnr_(1) resid_(_JDN) atom_(H46) cgnr_(15) charge_(0.108) mass_(1.0080) total_charge_(0.000) -59 resnr_(1) resid_(_JDN) atom_(N1) cgnr_(16) charge_(-0.030) mass_(14.0067) -60 resnr_(1) resid_(_JDN) atom_(H4) cgnr_(16) charge_(0.097) mass_(1.0080) -61 resnr_(1) resid_(_JDN) atom_(C41) cgnr_(16) charge_(0.309) mass_(12.0110) -62 resnr_(1) resid_(_JDN) atom_(O14) cgnr_(16) charge_(-0.376) mass_(15.9994) total_charge_(0.000) -63 resnr_(1) resid_(_JDN) atom_(C42ARa) cgnr_(17) charge_(-0.053) mass_(12.0110) -64 resnr_(1) resid_(_JDN) atom_(C43AR) cgnr_(17) charge_(-0.064) mass_(12.0110) -65 resnr_(1) resid_(_JDN) atom_(H47) cgnr_(17) charge_(0.117) mass_(1.0080) total_charge_(0.000) -66 resnr_(1) resid_(_JDN) atom_(C47ARa) cgnr_(18) charge_(-0.064) mass_(12.0110) -67 resnr_(1) resid_(_JDN) atom_(H51) cgnr_(18) charge_(0.117) mass_(1.0080) -68 resnr_(1) resid_(_JDN) atom_(C46AR) cgnr_(18) charge_(-0.116) mass_(12.0110) -69 resnr_(1) resid_(_JDN) atom_(H50) cgnr_(18) charge_(0.107) mass_(1.0080) total_charge_(0.044) -70 resnr_(1) resid_(_JDN) atom_(C45AR) cgnr_(19) charge_(-0.090) mass_(12.0110) -71 resnr_(1) resid_(_JDN) atom_(H49) cgnr_(19) charge_(0.099) mass_(1.0080) -72 resnr_(1) resid_(_JDN) atom_(C44AR) cgnr_(19) charge_(-0.116) mass_(12.0110) -73 resnr_(1) resid_(_JDN) atom_(H48) cgnr_(19) charge_(0.107) mass_(1.0080) total_charge_(0.000) -74 resnr_(1) resid_(_JDN) atom_(C36ARb) cgnr_(20) charge_(-0.088) mass_(12.0110) -75 resnr_(1) resid_(_JDN) atom_(H42) cgnr_(20) charge_(0.108) mass_(1.0080) -76 resnr_(1) resid_(_JDN) atom_(C37AR) cgnr_(20) charge_(-0.096) mass_(12.0110) -77 resnr_(1) resid_(_JDN) atom_(H43) cgnr_(20) charge_(0.107) mass_(1.0080) total_charge_(0.031) -78 resnr_(1) resid_(_JDN) atom_(C38AR) cgnr_(21) charge_(-0.087) mass_(12.0110) -79 resnr_(1) resid_(_JDN) atom_(H44) cgnr_(21) charge_(0.076) mass_(1.0080) -80 resnr_(1) resid_(_JDN) atom_(C39AR) cgnr_(21) charge_(-0.096) mass_(12.0110) -81 resnr_(1) resid_(_JDN) atom_(H45) cgnr_(21) charge_(0.107) mass_(1.0080) total_charge_(0.000) -82 resnr_(1) resid_(_JDN) atom_(C20) cgnr_(22) charge_(0.056) mass_(12.0110) -83 resnr_(1) resid_(_JDN) atom_(H24) cgnr_(22) charge_(0.081) mass_(1.0080) -84 resnr_(1) resid_(_JDN) atom_(O8) cgnr_(22) charge_(-0.206) mass_(15.9994) -85 resnr_(1) resid_(_JDN) atom_(C21) cgnr_(22) charge_(0.390) mass_(12.0110) -86 resnr_(1) resid_(_JDN) atom_(O9) cgnr_(22) charge_(-0.321) mass_(15.9994) total_charge_(0.000) -87 resnr_(1) resid_(_JDN) atom_(C22) cgnr_(23) charge_(-0.000) mass_(15.0350) total_charge_(-0.000) -88 resnr_(1) resid_(_JDN) atom_(C27) cgnr_(24) charge_(0.000) mass_(15.0350) total_charge_(0.000) \ No newline at end of file +1 resnr_(1) resid_(RKEY) atom_(O3) +2 resnr_(1) resid_(RKEY) atom_(C2) +3 resnr_(1) resid_(RKEY) atom_(O1) +4 resnr_(1) resid_(RKEY) atom_(C4) core_&_shell_(c&s) + + +7 resnr_(1) resid_(RKEY) atom_(C5) core_&_shell_(c&s) + + +10 resnr_(1) resid_(RKEY) atom_(C6) core_&_shell_(c&s) core_(s) + +12 resnr_(1) resid_(RKEY) atom_(C11) core_&_shell_(c&s) core_(s) + + + +16 resnr_(1) resid_(RKEY) atom_(C8) core_&_shell_(c&s) core_(s) +17 resnr_(1) resid_(RKEY) atom_(O9) core_&_shell_(c&s) core_(s) +18 resnr_(1) resid_(RKEY) atom_(O10) core_&_shell_(c&s) core_(s) \ No newline at end of file diff --git a/examines.jar b/examines.jar index b185c42..1ba4587 100644 Binary files a/examines.jar and b/examines.jar differ