PC-Compounds ::= { { id { id cid 91497 }, 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 { o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19 }, aid2 { 17, 18, 3, 4, 7, 20, 5, 8, 9, 6, 10, 11, 6, 12, 13, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 14, 36, 15, 37, 15, 16, 17, 18, 19, 38, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 4, bottom 7, below 20, parity any, type tetrahedral }, tetrahedral { center 16, above 14, top 18, bottom 19, below 38, parity any, type tetrahedral } }, 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 { { 40443, 10, -4 }, { -28983, 10, -4 }, { -19722, 10, -4 }, { -21936, 10, -4 }, { -6243, 10, -4 }, { -7476, 10, -4 }, { -43574, 10, -4 }, { -22854, 10, -4 }, { -20283, 10, -4 }, { -26095, 10, -4 }, { -24398, 10, -4 }, { 6306, 10, -4 }, { 3828, 10, -4 }, { 17869, 10, -4 }, { 16527, 10, -4 }, { 31736, 10, -4 }, { 28723, 10, -4 }, { 425, 10, -2 }, { 33631, 10, -4 }, { -29165, 10, -4 }, { -44691, 10, -4 }, { -4796, 10, -3 }, { -49502, 10, -4 }, { -15511, 10, -4 }, { -32707, 10, -4 }, { -22629, 10, -4 }, { -13632, 10, -4 }, { -1723, 10, -3 }, { -30423, 10, -4 }, { -24597, 10, -4 }, { -36627, 10, -4 }, { -20202, 10, -4 }, { -35082, 10, -4 }, { -20753, 10, -4 }, { -19278, 10, -4 }, { 7023, 10, -4 }, { 2871, 10, -4 }, { 33156, 10, -4 }, { 27141, 10, -4 }, { 30549, 10, -4 }, { 42533, 10, -4 }, { 52432, 10, -4 }, { 31255, 10, -4 }, { 27266, 10, -4 }, { 43985, 10, -4 } }, y { { -1209, 10, -3 }, { 1587, 10, -4 }, { 13096, 10, -4 }, { -12065, 10, -4 }, { 6219, 10, -4 }, { -7669, 10, -4 }, { 2503, 10, -4 }, { 17883, 10, -4 }, { 25156, 10, -4 }, { -18526, 10, -4 }, { -22105, 10, -4 }, { 12174, 10, -4 }, { -15742, 10, -4 }, { 4213, 10, -4 }, { -9846, 10, -4 }, { 10324, 10, -4 }, { -18703, 10, -4 }, { 272, 10, -4 }, { 23321, 10, -4 }, { 2515, 10, -4 }, { 1701, 10, -4 }, { 12039, 10, -4 }, { -5489, 10, -4 }, { 25308, 10, -4 }, { 22635, 10, -4 }, { 9739, 10, -4 }, { 33222, 10, -4 }, { 22412, 10, -4 }, { 29268, 10, -4 }, { -11861, 10, -4 }, { -21529, 10, -4 }, { -2756, 10, -3 }, { -2427, 10, -3 }, { -18284, 10, -4 }, { -31622, 10, -4 }, { 22941, 10, -4 }, { -26539, 10, -4 }, { 12421, 10, -4 }, { -27414, 10, -4 }, { -22277, 10, -4 }, { -1414, 10, -4 }, { 3969, 10, -4 }, { 21937, 10, -4 }, { 31352, 10, -4 }, { 26828, 10, -4 } }, z { { 469, 10, -3 }, { -461, 10, -3 }, { 7, 10, -2 }, { -1389, 10, -4 }, { 375, 10, -4 }, { -739, 10, -4 }, { -164, 10, -4 }, { 14953, 10, -4 }, { -8836, 10, -4 }, { 11909, 10, -4 }, { -12782, 10, -4 }, { 1317, 10, -4 }, { -827, 10, -4 }, { 923, 10, -4 }, { 139, 10, -4 }, { 2206, 10, -4 }, { -97, 10, -4 }, { -2104, 10, -4 }, { -5666, 10, -4 }, { -15592, 10, -4 }, { 10688, 10, -4 }, { -3279, 10, -4 }, { -4734, 10, -4 }, { 18312, 10, -4 }, { 15502, 10, -4 }, { 22244, 10, -4 }, { -5542, 10, -4 }, { -19001, 10, -4 }, { -9372, 10, -4 }, { 20445, 10, -4 }, { 11776, 10, -4 }, { 13908, 10, -4 }, { -13865, 10, -4 }, { -2239, 10, -3 }, { -10951, 10, -4 }, { 2463, 10, -4 }, { -1537, 10, -4 }, { 12896, 10, -4 }, { 635, 10, -3 }, { -103, 10, -2 }, { -12953, 10, -4 }, { 672, 10, -4 }, { -16274, 10, -4 }, { -1822, 10, -4 }, { -4937, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0001656900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 706901, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30544, 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 { "10062212 137 18411971477531969410", "10411042 1 15887997822022184466", "10608611 8 18408881824177617012", "10616163 171 18341896324417947062", "10967382 1 18410854347905744452", "11132069 177 18342733052729358480", "11578080 2 17201335585718086969", "12173636 292 17845374345420626641", "12251169 10 18411700941831336178", "12403814 3 18334014969604628297", "12553582 1 18124875917486219542", "13027679 85 18056480775833064777", "13140716 1 18411421670373256856", "13221675 6 18408604738367332562", "13224815 77 18334862752977262896", "13583140 156 17459192880369972393", "14144814 61 18410011001186451216", "14223421 5 18335984254774329864", "14614273 12 18335699412612045565", "14787075 74 17174903450387514370", "14790565 3 17759822724332540877", "15196674 1 18411135882864356183", "15442244 35 18267020566440667370", "15536298 74 18342737425470185356", "16945 1 18190750734402739595", "17492 89 18410854378156132238", "17802600 8 18410005507775774836", "18186145 218 18270404884695333308", "19050596 39 18408884061908104930", "200 152 18131061649961124463", "20510252 161 18340208616823356939", "21267235 1 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17831294279131443480" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38514, 10, -2 }, { 729, 10, -2 }, { 265, 10, -2 }, { 98, 10, -2 }, { 384, 10, -2 }, { 33, 10, -2 }, { 1, 10, -1 }, { 13, 10, -2 }, { -6, 10, -2 }, { -37, 10, -2 }, { -27, 10, -2 }, { -69, 10, -2 }, { 3, 10, -2 }, { -44, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 824462, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2179, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 4, 1, 3, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.56", "12 -0.15", "13 -0.15", "14 -0.14", "15 -0.14", "16 0.14", "17 0.42", "18 0.28", "3 0.14", "36 0.15", "37 0.15", "4 0.14", "5 -0.14", "6 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 14, 10, -1 } }, { 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 { "6", "1 1 acceptor", "3 3 8 9 hydrophobe", "3 4 10 11 hydrophobe", "5 2 3 4 5 6 rings", "6 1 14 15 16 17 18 rings", "6 5 6 12 13 14 15 rings" } } }, count { heavy-atom 19, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }