PC-Compounds ::= { { id { id cid 68715979 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 }, element { o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15 }, aid2 { 4, 10, 7, 13, 13, 5, 6, 8, 11, 7, 16, 9, 9, 17, 18, 12, 19, 20, 14, 21, 22, 23, 24, 15, 25, 26, 27, 28, 29 }, order { single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 }, conformers { { x { { 19547, 10, -4 }, { -26063, 10, -4 }, { -27783, 10, -4 }, { 10245, 10, -4 }, { 13972, 10, -4 }, { -3209, 10, -4 }, { -12935, 10, -4 }, { 4245, 10, -4 }, { -9207, 10, -4 }, { 18351, 10, -4 }, { 27952, 10, -4 }, { 32109, 10, -4 }, { -32759, 10, -4 }, { 32627, 10, -4 }, { -47091, 10, -4 }, { -6202, 10, -4 }, { 6786, 10, -4 }, { -16733, 10, -4 }, { 13889, 10, -4 }, { 11948, 10, -4 }, { 35265, 10, -4 }, { 36799, 10, -4 }, { 38669, 10, -4 }, { 31548, 10, -4 }, { 43317, 10, -4 }, { 26152, 10, -4 }, { -52021, 10, -4 }, { -52231, 10, -4 }, { -47591, 10, -4 } }, y { { 12651, 10, -4 }, { -981, 10, -4 }, { 4355, 10, -4 }, { 279, 10, -3 }, { -10207, 10, -4 }, { 589, 10, -3 }, { -4005, 10, -4 }, { -20102, 10, -4 }, { -17002, 10, -4 }, { 23997, 10, -4 }, { -13694, 10, -4 }, { 29838, 10, -4 }, { 3245, 10, -4 }, { -23097, 10, -4 }, { 6322, 10, -4 }, { 15968, 10, -4 }, { -30368, 10, -4 }, { -24765, 10, -4 }, { 21218, 10, -4 }, { 3145, 10, -3 }, { -8028, 10, -4 }, { 32682, 10, -4 }, { 22434, 10, -4 }, { 38654, 10, -4 }, { -24794, 10, -4 }, { -29093, 10, -4 }, { -2635, 10, -4 }, { 9482, 10, -4 }, { 14443, 10, -4 } }, z { { 6544, 10, -4 }, { 757, 10, -3 }, { -15157, 10, -4 }, { 507, 10, -3 }, { 1637, 10, -4 }, { 7064, 10, -4 }, { 5627, 10, -4 }, { 197, 10, -4 }, { 2194, 10, -4 }, { -2006, 10, -4 }, { -5, 10, -2 }, { -4405, 10, -4 }, { -4032, 10, -4 }, { -8947, 10, -4 }, { -857, 10, -4 }, { 9836, 10, -4 }, { -2311, 10, -4 }, { 1098, 10, -4 }, { -11637, 10, -4 }, { 2836, 10, -4 }, { 5222, 10, -4 }, { 5072, 10, -4 }, { -9103, 10, -4 }, { -10851, 10, -4 }, { -9748, 10, -4 }, { -15243, 10, -4 }, { 3001, 10, -4 }, { -9979, 10, -4 }, { 6436, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041885CB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 495042, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 20297, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10756046 5 18271526519251524814", "11471102 20 18339640045079660635", "12138202 78 18409167692911204676", "12173636 292 17546166762915232004", "13380535 21 18266750262220271579", "13380536 305 18408885113843010450", "14115302 16 17274528859335356783", "14181834 199 18336256920952516702", "14250199 8 18412825759496149453", "14508225 48 18052545361840411230", "14614273 12 17905050600704939522", "14648413 74 18336551611385594994", "14911166 2 18339084774259161454", "15219456 202 18334018332363288467", "15342168 16 18262238936548492621", "16945 1 18337955580059532114", "17041 50 18336263423079445446", "17134986 127 18192998338276496132", "1813 80 17771922544858228406", "18186145 218 18337100177762307179", "18785283 64 18261965123144221056", "19422 9 17917423229670689855", "20233049 118 17969218932763031134", "20473742 2 18408037403478993190", "20645477 70 18413386527864835655", "20671657 1 18411984680055449237", "20671657 53 18197219148466469286", "21501502 16 18267294511907438227", "21524375 3 17901942264417195728", "221490 88 18410862096312271779", "2255824 54 18411696556506540971", "23114952 82 18408887334504503204", "23175994 123 18192440675153425086", "23402539 116 17983295924526083070", "23419403 2 17609822778193585256", "23526113 38 17970356922781682187", "23557571 272 17459201835867037449", "23559900 14 18341615898204696562", "23598291 2 18131340904682473021", "25 1 18338796835403987176", "2748010 2 18338524156483434138", "3060560 45 18269546152986857391", "3071541 12 18411426115564375992", "3071541 158 18335988584238514366", "3250762 1 18191601949813953506", "58734987 36 18338798888551186014", "6049 1 17968111831991119497", "633830 44 18335129874658586591", "7364860 26 18341617035853617160", "81228 2 17836376947491927138", "9999458 23 18334296435880654215" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29109, 10, -2 }, { 653, 10, -2 }, { 287, 10, -2 }, { 93, 10, -2 }, { 577, 10, -2 }, { 123, 10, -2 }, { 16, 10, -2 }, { 164, 10, -2 }, { 164, 10, -2 }, { -425, 10, -2 }, { 52, 10, -2 }, { 22, 10, -2 }, { 1, 10, -2 }, { 41, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 595765, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1677, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 102, 62, 54, 86, 114, 83, 100, 84, 34, 116, 88, 98, 79, 82, 96, 73, 37, 32, 93, 94, 26, 57, 50, 103, 111, 42, 51, 23, 75, 70, 106, 56, 15, 65, 44, 59, 14, 61, 112, 10, 113, 89, 19, 27, 107, 31, 115, 63, 49, 68, 90, 110, 33, 7, 8, 4, 101, 71, 69, 80, 53, 40, 11, 58, 97, 21, 30, 46, 99, 36, 48, 47, 22, 108, 109, 92, 16, 25, 52, 45, 85, 13, 91, 17, 2, 87, 64, 20, 105, 117, 60, 12, 66, 78, 28, 5, 6, 9, 81, 39, 74, 76, 43, 72, 24, 95, 29, 104, 35, 55, 18, 3, 41, 77, 67, 38 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.36", "10 0.28", "11 -0.18", "13 0.66", "14 -0.3", "15 0.06", "16 0.15", "17 0.15", "18 0.15", "2 -0.23", "21 0.15", "25 0.15", "26 0.15", "3 -0.57", "4 0.08", "5 0.03", "6 -0.15", "7 0.08", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 1 acceptor", "1 14 hydrophobe", "1 3 acceptor", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 15, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }