PC-Compounds ::= { { id { id cid 69153691 }, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, element { br, o, o, o, o, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24 }, aid2 { 12, 7, 8, 9, 20, 19, 24, 23, 45, 9, 10, 12, 10, 13, 11, 25, 26, 27, 28, 29, 15, 16, 14, 14, 30, 31, 17, 32, 18, 33, 19, 34, 19, 35, 21, 36, 37, 22, 38, 23, 39, 40, 41, 42, 43, 44 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 21, ltop 20, lbottom 38, right 22, rtop 23, rbottom 39, parity any, type planar } }, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { -38833, 10, -4 }, { 16009, 10, -4 }, { -39142, 10, -4 }, { 7476, 10, -3 }, { -85486, 10, -4 }, { -19518, 10, -4 }, { 3625, 10, -4 }, { 26233, 10, -4 }, { -30453, 10, -4 }, { -6827, 10, -4 }, { 39119, 10, -4 }, { -21756, 10, -4 }, { 1387, 10, -4 }, { -11303, 10, -4 }, { 49138, 10, -4 }, { 41077, 10, -4 }, { 61117, 10, -4 }, { 53056, 10, -4 }, { 63076, 10, -4 }, { -4973, 10, -3 }, { -5844, 10, -3 }, { -71477, 10, -4 }, { -80209, 10, -4 }, { 84576, 10, -4 }, { 23755, 10, -4 }, { 27652, 10, -4 }, { -35953, 10, -4 }, { -26216, 10, -4 }, { -4962, 10, -4 }, { 9006, 10, -4 }, { -1287, 10, -3 }, { 47738, 10, -4 }, { 33334, 10, -4 }, { 68469, 10, -4 }, { 54524, 10, -4 }, { -55398, 10, -4 }, { -45611, 10, -4 }, { -53746, 10, -4 }, { -76183, 10, -4 }, { -74736, 10, -4 }, { -88524, 10, -4 }, { 80994, 10, -4 }, { 88069, 10, -4 }, { 9321, 10, -3 }, { -91278, 10, -4 } }, y { { 29134, 10, -4 }, { 3732, 10, -4 }, { -3972, 10, -4 }, { -17984, 10, -4 }, { -12575, 10, -4 }, { 9472, 10, -4 }, { 9367, 10, -4 }, { 10054, 10, -4 }, { 3026, 10, -4 }, { 3695, 10, -4 }, { 2608, 10, -4 }, { 20923, 10, -4 }, { 2082, 10, -3 }, { 26597, 10, -4 }, { 7984, 10, -4 }, { -9688, 10, -4 }, { 1067, 10, -4 }, { -16606, 10, -4 }, { -11228, 10, -4 }, { -103, 10, -2 }, { -17436, 10, -4 }, { -14787, 10, -4 }, { -21992, 10, -4 }, { -11909, 10, -4 }, { 9886, 10, -4 }, { 20442, 10, -4 }, { 10515, 10, -4 }, { -4054, 10, -4 }, { -5245, 10, -4 }, { 25746, 10, -4 }, { 35515, 10, -4 }, { 17542, 10, -4 }, { -13973, 10, -4 }, { 5812, 10, -4 }, { -26181, 10, -4 }, { -28, 10, -2 }, { -17598, 10, -4 }, { -25222, 10, -4 }, { -7035, 10, -4 }, { -29654, 10, -4 }, { -26755, 10, -4 }, { -10897, 10, -4 }, { -2388, 10, -4 }, { -18638, 10, -4 }, { -17479, 10, -4 } }, z { { 1075, 10, -4 }, { -775, 10, -4 }, { -6562, 10, -4 }, { -334, 10, -4 }, { 16874, 10, -4 }, { -7365, 10, -4 }, { -432, 10, -4 }, { 6915, 10, -4 }, { -15369, 10, -4 }, { -7722, 10, -4 }, { 4996, 10, -4 }, { 279, 10, -4 }, { 7212, 10, -4 }, { 7567, 10, -4 }, { -3084, 10, -4 }, { 11285, 10, -4 }, { -4872, 10, -4 }, { 9496, 10, -4 }, { 1418, 10, -4 }, { -13612, 10, -4 }, { -3797, 10, -4 }, { -2107, 10, -4 }, { 7637, 10, -4 }, { -8723, 10, -4 }, { 17612, 10, -4 }, { 3662, 10, -4 }, { -21194, 10, -4 }, { -22608, 10, -4 }, { -13623, 10, -4 }, { 13151, 10, -4 }, { 13585, 10, -4 }, { -8064, 10, -4 }, { 17593, 10, -4 }, { -1128, 10, -3 }, { 14418, 10, -4 }, { -19253, 10, -4 }, { -20677, 10, -4 }, { 2165, 10, -4 }, { -8103, 10, -4 }, { 1322, 10, -3 }, { 2349, 10, -4 }, { -19024, 10, -4 }, { -4587, 10, -4 }, { -8989, 10, -4 }, { 22954, 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 "041F339B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 708673, 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 { 40597, 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 { "10554248 39 11025782194199058904", "11103572 155 17969216738704818699", "11961588 58 8142094160939169357", "12166972 35 18186800292483411828", "12236239 1 18339077091554192460", "12592606 108 18341044229657575231", "12760667 363 18341044194785659543", "13530399 1 11167356450698092794", "13533116 47 18338231690854406332", "13668630 136 18333726901816110934", "13673619 4 18260823830786811301", "13690498 29 18187354429432713621", "14123256 34 18412259549467436599", "14347424 109 17203324571734574257", "14428016 545 18273501161627436025", "15142383 8 12031790271302466854", "17134984 74 17385999581574041010", "18335252 98 18411979200468600272", "195137 95 13254810014467590091", "20157964 124 8718561531059208512", "21150785 3 15936407844801482254", "21267235 1 18413388739535362988", "21585481 151 17917995018256162159", "22288116 15 13262403293540012803", "23522609 53 18126593264650399065", "23559900 14 17845915365772422208", "23569943 247 17761211008978118162", "246663 6 18409167722738722487", "2838139 119 10879997952215482003", "312425 54 14908176477864531758", "4107672 100 17531796975654508133", "439807 62 18335417963162558295", "465052 167 18201434801033703796", "5104073 3 17917418826860220440", "5283384 27 10447936066277566483", "54039377 194 18410013242869612943", "5470011 282 17749389282455052734", "54728670 133 15194732194801947969", "6327066 14 8862949377134279497", "636775 8 18411142433365157998", "9995097 26 17894353301844330166", "999808 66 18186803613041685843" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47637, 10, -2 }, { 2473, 10, -2 }, { 283, 10, -2 }, { 119, 10, -2 }, { 27, 10, -2 }, { 119, 10, -2 }, { 1, 10, -2 }, { -2437, 10, -2 }, { 206, 10, -2 }, { -401, 10, -2 }, { 64, 10, -2 }, { -1, 10, 0 }, { -27, 10, -2 }, { 53, 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 { 975856, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2804, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 11, 2, 10, 13, 26, 14, 23, 27, 17, 24, 22, 21, 6, 19, 3, 12, 18, 5, 25, 4, 15, 8, 7, 16, 20, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.11", "10 -0.15", "11 -0.14", "12 0.11", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 0.42", "21 -0.29", "22 -0.29", "23 0.42", "24 0.28", "29 0.15", "3 -0.56", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "38 0.15", "39 0.15", "4 -0.36", "45 0.4", "5 -0.68", "6 -0.14", "7 0.08", "8 0.42", "9 0.42" } }, { 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 { 9, 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 { "8", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "6 11 15 16 17 18 19 rings", "6 6 7 10 12 13 14 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }