PC-Compounds ::= { { id { id cid 62824 }, 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 }, element { o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14 }, aid2 { 10, 7, 8, 10, 5, 8, 12, 8, 15, 15, 15, 27, 28, 9, 16, 17, 13, 18, 19, 11, 12, 14, 20, 21, 22, 23, 24, 25, 26 }, order { double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 27065, 10, -4 }, { 7632, 10, -4 }, { -12904, 10, -4 }, { -14662, 10, -4 }, { -26162, 10, -4 }, { -37839, 10, -4 }, { 14544, 10, -4 }, { -6193, 10, -4 }, { 18656, 10, -4 }, { 14823, 10, -4 }, { 7066, 10, -4 }, { -624, 10, -3 }, { 26083, 10, -4 }, { 1474, 10, -3 }, { -26611, 10, -4 }, { 8073, 10, -4 }, { 23456, 10, -4 }, { 25059, 10, -4 }, { 9803, 10, -4 }, { -12342, 10, -4 }, { 19806, 10, -4 }, { 35202, 10, -4 }, { 28931, 10, -4 }, { 8184, 10, -4 }, { 20067, 10, -4 }, { 22049, 10, -4 }, { -47046, 10, -4 }, { -37573, 10, -4 } }, y { { -9994, 10, -4 }, { 278, 10, -3 }, { -9031, 10, -4 }, { 12718, 10, -4 }, { -6424, 10, -4 }, { 1434, 10, -3 }, { 15265, 10, -4 }, { 2697, 10, -4 }, { 22278, 10, -4 }, { -9202, 10, -4 }, { -21774, 10, -4 }, { -21048, 10, -4 }, { 35239, 10, -4 }, { -34541, 10, -4 }, { 6698, 10, -4 }, { 21673, 10, -4 }, { 1303, 10, -3 }, { 15696, 10, -4 }, { 24463, 10, -4 }, { -29728, 10, -4 }, { 42182, 10, -4 }, { 33348, 10, -4 }, { 40118, 10, -4 }, { -4302, 10, -3 }, { -36834, 10, -4 }, { -3375, 10, -3 }, { 1044, 10, -3 }, { 24327, 10, -4 } }, z { { 3278, 10, -4 }, { 3335, 10, -4 }, { -1094, 10, -4 }, { 2542, 10, -4 }, { -2149, 10, -4 }, { 179, 10, -4 }, { 6332, 10, -4 }, { 1741, 10, -4 }, { -659, 10, -3 }, { 2031, 10, -4 }, { -1069, 10, -4 }, { -2458, 10, -4 }, { -3735, 10, -4 }, { -2458, 10, -4 }, { 115, 10, -4 }, { 12436, 10, -4 }, { 12316, 10, -4 }, { -12585, 10, -4 }, { -12681, 10, -4 }, { -4688, 10, -4 }, { 1941, 10, -4 }, { 2018, 10, -4 }, { -1311, 10, -3 }, { -4708, 10, -4 }, { 6828, 10, -4 }, { -10572, 10, -4 }, { -1564, 10, -4 }, { 1968, 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 "0000F56800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 185084, 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 { 30575, 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 { "1 1 18410575093342820900", "10967382 1 18267583502986888859", "12173636 292 18050848024391839565", "13140716 1 18411416249760506483", "13380536 305 18410864243478804452", "14614273 12 17684351137804229580", "14648413 74 18335986385067624401", "14790565 3 17472711698725924497", "15042514 8 17400081271587728330", "15490181 8 18338227266927061771", "16945 1 18339362968017709179", "17134986 127 18336267950022909708", "17990270 104 18338233748190993083", "193761 8 18339078323207642386", "20510252 161 17621045686367395400", "20511035 2 18272357715814130130", "21501502 16 18339920523676693083", "21524375 3 18043804514349807800", "22802520 49 17335359597792583420", "2334 1 18195523920431830963", "23419403 2 14748486608781526271", "23552423 10 18412541003238277663", "241688 4 17619069434459533258", "2748010 2 18266178516173899279", "3071541 12 18411705356862674044", "3071541 158 18264488373465149924", "53812653 8 17905042904118185848", "7364860 26 18411702058391133204", "81228 2 17187294460932057058", "90316 7 17829580913338975370" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27792, 10, -2 }, { 432, 10, -2 }, { 397, 10, -2 }, { 69, 10, -2 }, { 246, 10, -2 }, { 247, 10, -2 }, { 1, 10, -2 }, { -457, 10, -2 }, { 54, 10, -2 }, { -62, 10, -2 }, { 31, 10, -2 }, { 2, 10, -1 }, { -3, 10, -2 }, { -45, 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 { 585026, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1572, 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 { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.57", "10 0.62", "11 -0.12", "12 -0.18", "14 0.14", "15 0.6", "2 -0.42", "20 0.15", "27 0.4", "28 0.4", "3 0.6", "4 -0.57", "5 -0.71", "6 -0.88", "7 0.3", "8 0.25" } }, { 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 { 2, 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 { "6", "1 1 acceptor", "1 13 hydrophobe", "1 6 donor", "4 4 5 6 15 cation", "5 3 4 5 8 15 rings", "6 2 3 8 10 11 12 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 2 } } }