PC-Compounds ::= { { id { id cid 51572814 }, 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, 46, 47, 48, 49, 50, 51, 52 }, element { s, o, o, o, o, n, n, c, c, c, c, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 8, 12, 13, 22, 11, 18, 26, 29, 10, 11, 14, 18, 23, 42, 9, 13, 31, 11, 32, 33, 12, 15, 16, 17, 18, 34, 35, 19, 36, 20, 37, 21, 38, 20, 39, 40, 22, 41, 43, 24, 25, 27, 44, 28, 45, 27, 28, 46, 47, 30, 48, 49, 50, 51, 52 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 13, bottom 9, below 31, parity counterclockwise, 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, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -42757, 10, -4 }, { -5196, 10, -3 }, { -20807, 10, -4 }, { 9709, 10, -4 }, { 74719, 10, -4 }, { -13354, 10, -4 }, { 21526, 10, -4 }, { -43758, 10, -4 }, { -30306, 10, -4 }, { -14794, 10, -4 }, { -21299, 10, -4 }, { -2738, 10, -3 }, { -5437, 10, -3 }, { -2361, 10, -4 }, { -324, 10, -3 }, { -28123, 10, -4 }, { -66382, 10, -4 }, { 10163, 10, -4 }, { -4116, 10, -4 }, { -16552, 10, -4 }, { -71693, 10, -4 }, { -62548, 10, -4 }, { 3505, 10, -3 }, { 45272, 10, -4 }, { 3816, 10, -3 }, { 6171, 10, -3 }, { 58602, 10, -4 }, { 5149, 10, -3 }, { 77654, 10, -4 }, { 91745, 10, -4 }, { -47313, 10, -4 }, { -24758, 10, -4 }, { -31898, 10, -4 }, { -4961, 10, -4 }, { -763, 10, -4 }, { 6746, 10, -4 }, { -37738, 10, -4 }, { -7078, 10, -3 }, { 4935, 10, -4 }, { -17258, 10, -4 }, { -81018, 10, -4 }, { 20179, 10, -4 }, { -6212, 10, -3 }, { 42987, 10, -4 }, { 30809, 10, -4 }, { 66522, 10, -4 }, { 5349, 10, -3 }, { 76825, 10, -4 }, { 709, 10, -2 }, { 94375, 10, -4 }, { 92769, 10, -4 }, { 9895, 10, -3 } }, y { { -13404, 10, -4 }, { 17627, 10, -4 }, { 20688, 10, -4 }, { 9545, 10, -4 }, { 7985, 10, -4 }, { -1246, 10, -4 }, { 2798, 10, -4 }, { -1293, 10, -4 }, { 4861, 10, -4 }, { -15246, 10, -4 }, { 8837, 10, -4 }, { -21558, 10, -4 }, { 9235, 10, -4 }, { 2725, 10, -4 }, { -23127, 10, -4 }, { -35302, 10, -4 }, { 12274, 10, -4 }, { 5507, 10, -4 }, { -36754, 10, -4 }, { -42825, 10, -4 }, { 23238, 10, -4 }, { 26115, 10, -4 }, { 4119, 10, -4 }, { 938, 10, -4 }, { 8599, 10, -4 }, { 672, 10, -3 }, { 2237, 10, -4 }, { 9901, 10, -4 }, { 6084, 10, -4 }, { 721, 10, -4 }, { -6962, 10, -4 }, { -2003, 10, -4 }, { 13814, 10, -4 }, { 11977, 10, -4 }, { -5011, 10, -4 }, { -18956, 10, -4 }, { -40365, 10, -4 }, { 7234, 10, -4 }, { -42603, 10, -4 }, { -53437, 10, -4 }, { 28397, 10, -4 }, { -474, 10, -4 }, { 33494, 10, -4 }, { -2567, 10, -4 }, { 11311, 10, -4 }, { -257, 10, -4 }, { 13686, 10, -4 }, { 15687, 10, -4 }, { -1213, 10, -4 }, { -759, 10, -4 }, { -8819, 10, -4 }, { 7631, 10, -4 } }, z { { 5352, 10, -4 }, { 4856, 10, -4 }, { 276, 10, -3 }, { -5928, 10, -4 }, { -2324, 10, -4 }, { 4962, 10, -4 }, { 13222, 10, -4 }, { -8318, 10, -4 }, { -1226, 10, -3 }, { 211, 10, -3 }, { -666, 10, -4 }, { 1184, 10, -4 }, { -5558, 10, -4 }, { 13759, 10, -4 }, { 514, 10, -4 }, { -1637, 10, -4 }, { -11532, 10, -4 }, { 5647, 10, -4 }, { -2379, 10, -4 }, { -3527, 10, -4 }, { -4327, 10, -4 }, { 5538, 10, -4 }, { 9266, 10, -4 }, { 18208, 10, -4 }, { -3572, 10, -4 }, { 1476, 10, -4 }, { 14316, 10, -4 }, { -7467, 10, -4 }, { -16157, 10, -4 }, { -17518, 10, -4 }, { -17027, 10, -4 }, { -1879, 10, -3 }, { -18424, 10, -4 }, { 19028, 10, -4 }, { 21358, 10, -4 }, { 1126, 10, -4 }, { -2223, 10, -4 }, { -20019, 10, -4 }, { -3739, 10, -4 }, { -5716, 10, -4 }, { -6101, 10, -4 }, { 22763, 10, -4 }, { 13415, 10, -4 }, { 28241, 10, -4 }, { -11017, 10, -4 }, { 21323, 10, -4 }, { -17448, 10, -4 }, { -21366, 10, -4 }, { -20799, 10, -4 }, { -2803, 10, -3 }, { -12241, 10, -4 }, { -13018, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0312F04E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1024697, 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 { 45683, 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 { "10050765 1 18122340443815278784", "10165383 225 18410573964668683885", "10369192 42 18333727988595973933", "10411042 1 17833548282459114323", "105312 117 18411695504682678207", "10835480 77 18130783525555368408", "10906281 52 18338233757287044307", "12236239 1 17821722853916573544", "12293681 160 17775279435852227379", "12516196 113 9007051396598091977", "12597179 24 18272931605181305567", "12643181 29 18342176683504851406", "13383668 90 17418087724677226317", "13540713 4 17843392140788228616", "13757389 114 18410291432813267349", "14790565 3 18340199701167933409", "14840074 17 17894906313433280813", "15183329 4 18260823804478969620", "15230672 131 18410011018894737426", "15276724 80 17385716989737164892", "15297060 5 18342460331038461227", "15439362 3 18194965145951713751", "1577012 14 17748823034256638184", "15927050 60 18342166761725034495", "16990366 60 10087049983095309389", "16992610 120 18410300189645039388", "1768 4 14346084161510347036", "17980427 23 17603868918882850511", "20505436 4 17894909624879531178", "20554085 129 17987215790720983507", "20721686 146 17313937499580249349", "21315764 119 18412553111262814350", "21360443 120 18336266752043330483", "21781055 127 18129380393729589266", "23559900 14 18129658750797763752", "23576562 1 18189054372581963221", "249057 3 18408886261026916780", "3411729 13 18190454970660965075", "4015057 19 16128086879450421051", "4017518 198 18272373061674692558", "4107672 100 18336270145051735158", "5265222 85 18266463298771287026", "5385378 56 18267302041607366843", "5486654 2 18412820270686473681", "58902169 19 17894918460434016868", "59755656 215 18202001002140152854", "59755656 520 18410845556529702367", "6371380 46 18271795835460819625", "7226269 152 18131914871090027513" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5878, 10, -1 }, { 2157, 10, -2 }, { 354, 10, -2 }, { 136, 10, -2 }, { 3364, 10, -2 }, { 475, 10, -2 }, { -3, 10, -2 }, { -1574, 10, -2 }, { 825, 10, -2 }, { -69, 10, -1 }, { 35, 10, -2 }, { 216, 10, -2 }, { -28, 10, -2 }, { -9, 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 { 1255481, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3258, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 33, 15, 10, 19, 6, 41, 7, 23, 9, 16, 39, 17, 12, 4, 21, 36, 8, 25, 40, 11, 26, 20, 38, 14, 37, 5, 3, 24, 32, 22, 35, 31, 34, 13, 18, 30, 27, 29, 2, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.33", "10 0.12", "11 0.57", "12 0.1", "13 -0.04", "14 0.36", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.57", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.01", "23 0.12", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.57", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.36", "6 -0.48", "7 -0.55", "8 0.41", "9 0.06" } }, { 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 { 78, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "5 2 13 17 21 22 rings", "6 10 12 15 16 19 20 rings", "6 23 24 25 26 27 28 rings", "7 1 6 8 9 10 11 12 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }