PC-Compounds ::= { { id { id cid 12314096 }, 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 }, element { o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 10, 12, 8, 28, 9, 29, 12, 14, 11, 30, 13, 31, 14, 9, 10, 21, 11, 22, 13, 23, 12, 24, 25, 26, 27, 15, 16, 17, 18, 32, 19, 33, 20, 34, 20, 35, 36 }, 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, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 9, bottom 10, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 3, top 8, bottom 11, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 8, bottom 13, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 5, top 12, bottom 9, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 4, bottom 11, below 25, parity clockwise, 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 }, conformers { { x { { 12824, 10, -4 }, { 4879, 10, -3 }, { 37203, 10, -4 }, { -5933, 10, -4 }, { 11071, 10, -4 }, { 21938, 10, -4 }, { -10752, 10, -4 }, { 35187, 10, -4 }, { 30514, 10, -4 }, { 26604, 10, -4 }, { 15397, 10, -4 }, { 79, 10, -2 }, { 30318, 10, -4 }, { -14135, 10, -4 }, { -28191, 10, -4 }, { -36681, 10, -4 }, { -32326, 10, -4 }, { -49885, 10, -4 }, { -45532, 10, -4 }, { -5431, 10, -3 }, { 34743, 10, -4 }, { 33477, 10, -4 }, { 27772, 10, -4 }, { 12849, 10, -4 }, { 8859, 10, -4 }, { 28781, 10, -4 }, { 40713, 10, -4 }, { 49272, 10, -4 }, { 46766, 10, -4 }, { 13253, 10, -4 }, { 12732, 10, -4 }, { -33343, 10, -4 }, { -25734, 10, -4 }, { -5672, 10, -3 }, { -4899, 10, -3 }, { -64593, 10, -4 } }, y { { -8127, 10, -4 }, { -1284, 10, -4 }, { 2461, 10, -3 }, { 5369, 10, -4 }, { 27293, 10, -4 }, { -33965, 10, -4 }, { -15039, 10, -4 }, { 834, 10, -4 }, { 1433, 10, -3 }, { -10544, 10, -4 }, { 1599, 10, -3 }, { 3674, 10, -4 }, { -23979, 10, -4 }, { -4785, 10, -4 }, { -1807, 10, -4 }, { -1229, 10, -3 }, { 11349, 10, -4 }, { -9494, 10, -4 }, { 14144, 10, -4 }, { 3721, 10, -4 }, { 983, 10, -4 }, { 15571, 10, -4 }, { -11393, 10, -4 }, { 18023, 10, -4 }, { 2801, 10, -4 }, { -23955, 10, -4 }, { -26666, 10, -4 }, { -1504, 10, -4 }, { 23197, 10, -4 }, { 25685, 10, -4 }, { -31449, 10, -4 }, { -22618, 10, -4 }, { 19635, 10, -4 }, { -17607, 10, -4 }, { 24432, 10, -4 }, { 5898, 10, -4 } }, z { { 1828, 10, -4 }, { 825, 10, -4 }, { 6377, 10, -4 }, { -1397, 10, -4 }, { -6965, 10, -4 }, { -399, 10, -4 }, { -10895, 10, -4 }, { 4509, 10, -4 }, { -945, 10, -4 }, { -1068, 10, -4 }, { 603, 10, -4 }, { -4476, 10, -4 }, { 5128, 10, -4 }, { -5189, 10, -4 }, { -1446, 10, -4 }, { 1461, 10, -4 }, { -984, 10, -4 }, { 4979, 10, -4 }, { 2537, 10, -4 }, { 5519, 10, -4 }, { 15469, 10, -4 }, { -11434, 10, -4 }, { -11959, 10, -4 }, { 11072, 10, -4 }, { -15387, 10, -4 }, { 1597, 10, -3 }, { 3045, 10, -4 }, { -8885, 10, -4 }, { 5304, 10, -4 }, { -16304, 10, -4 }, { 1473, 10, -4 }, { 111, 10, -3 }, { -339, 10, -3 }, { 7308, 10, -4 }, { 2927, 10, -4 }, { 8254, 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 "00BBE5F000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 562683, 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 { 60917, 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 { "10493431 412 18268143348153786760", "10616163 171 18339644572081322279", "11089746 13 17632286895765573528", "12107183 9 17836370346079636233", "12236239 1 17988925578172125418", "12251169 10 18410576197581874199", "12507560 40 18335137588209107013", "12553582 1 18338503145999268246", "12670546 56 18272082842486730277", "12892183 10 18409733988897058309", "13140716 1 18338225094269364866", "13167823 11 18342737433960283055", "13533116 47 18409168801508717307", "13583140 156 18335130991133975047", "13675066 3 18341893017393076401", "13785724 45 17623863322690563679", "14178342 30 18053362573382982162", "14252887 29 18186522089875595642", "14341114 176 18410865330569682691", "14790565 3 18191874637635996028", "14866123 147 16898209738681851683", "15196674 1 18411699915371380945", "15256400 18 18339362942522361369", "15442244 35 18267586810338677057", "15536298 74 18412546517754687653", "17492 89 18410858759323311691", "1813 80 16877666742600930781", "19784866 9 18342455967288449744", "20233049 118 17490150815718819712", "20645477 70 18411699855120558679", "20739085 24 18260546753762003860", "21065198 48 18413390934595895657", "21065198 57 18409168779864633873", "21065199 12 18335423474101198553", "21267235 1 18411427202027435054", "21421861 104 17969778567217926362", "2255824 54 18262522618795203228", "23402539 116 17704348884050904525", "23557571 272 17167856435567293005", "23559900 14 18339077090762739347", "239999 70 18272660034636361230", "33824 294 18408321094912178954", "3421961 26 18337952269040718906", "3545911 37 18409732863578898361", "42 15 18334014999510909957", "4214541 1 18409730651807936497", "474 4 18190460647943163172", "5104073 3 18410017611578905467", "633830 44 18199747119362671324", "7097593 13 18410853274375157583", "7364860 26 18411981355998688390", "77779 3 18409731759777370265", "8272917 22 18412268315516916718", "9709674 26 18334020518676254627" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37051, 10, -2 }, { 1074, 10, -2 }, { 269, 10, -2 }, { 76, 10, -2 }, { 775, 10, -2 }, { 6, 10, -1 }, { -3, 10, -2 }, { -34, 10, -2 }, { 242, 10, -2 }, { -284, 10, -2 }, { 2, 10, -2 }, { 8, 10, -2 }, { 2, 10, -2 }, { -6, 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 { 779356, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2056, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 25, 46, 40, 48, 21, 36, 55, 29, 35, 13, 51, 54, 7, 12, 53, 41, 38, 31, 45, 44, 49, 3, 32, 24, 4, 19, 17, 18, 50, 28, 10, 39, 20, 30, 34, 5, 43, 15, 16, 8, 22, 23, 37, 33, 26, 52, 11, 47, 27, 2, 42, 6, 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 { "29", "1 -0.56", "10 0.28", "11 0.28", "12 0.56", "13 0.28", "14 0.63", "15 0.09", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.68", "20 -0.15", "28 0.4", "29 0.4", "3 -0.68", "30 0.4", "31 0.4", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.43", "5 -0.68", "6 -0.68", "7 -0.57", "8 0.28", "9 0.28" } }, { 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 { 52, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "6 1 8 9 10 11 12 rings", "6 15 16 17 18 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }