PC-Compounds ::= { { id { id cid 9885653 }, 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, 53, 54, 55, 56, 57 }, element { o, o, o, o, o, o, n, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 12, 16, 13, 19, 14, 20, 12, 17, 25, 18, 26, 8, 10, 11, 9, 12, 27, 15, 28, 29, 13, 30, 31, 14, 32, 33, 34, 35, 36, 37, 38, 39, 40, 17, 18, 22, 23, 41, 42, 43, 44, 45, 46, 22, 23, 24, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 12, bottom 9, below 27, 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, 53, 54, 55, 56, 57 }, conformers { { x { { 6963, 10, -4 }, { -36386, 10, -4 }, { -41203, 10, -4 }, { 4348, 10, -4 }, { 11624, 10, -4 }, { 28628, 10, -4 }, { -22589, 10, -4 }, { -13745, 10, -4 }, { -19225, 10, -4 }, { -27155, 10, -4 }, { -3401, 10, -3 }, { 79, 10, -4 }, { -31894, 10, -4 }, { -29867, 10, -4 }, { -10703, 10, -4 }, { 19865, 10, -4 }, { 22018, 10, -4 }, { 30595, 10, -4 }, { -40772, 10, -4 }, { -38028, 10, -4 }, { 45634, 10, -4 }, { 34904, 10, -4 }, { 4348, 10, -3 }, { 59409, 10, -4 }, { 8508, 10, -4 }, { 29523, 10, -4 }, { -12352, 10, -4 }, { -19985, 10, -4 }, { -29272, 10, -4 }, { -19106, 10, -4 }, { -35246, 10, -4 }, { -41938, 10, -4 }, { -38946, 10, -4 }, { -40156, 10, -4 }, { -2363, 10, -3 }, { -2612, 10, -3 }, { -22059, 10, -4 }, { -15528, 10, -4 }, { -9455, 10, -4 }, { -778, 10, -4 }, { -32579, 10, -4 }, { -4921, 10, -3 }, { -44063, 10, -4 }, { -34584, 10, -4 }, { -30395, 10, -4 }, { -47081, 10, -4 }, { 36531, 10, -4 }, { 51812, 10, -4 }, { 64357, 10, -4 }, { 59187, 10, -4 }, { 65441, 10, -4 }, { 16997, 10, -4 }, { 5751, 10, -4 }, { -15, 10, -4 }, { 27654, 10, -4 }, { 39533, 10, -4 }, { 21989, 10, -4 } }, y { { -6793, 10, -4 }, { 32936, 10, -4 }, { -24088, 10, -4 }, { 4731, 10, -4 }, { 17594, 10, -4 }, { -20384, 10, -4 }, { -417, 10, -4 }, { -9054, 10, -4 }, { -11383, 10, -4 }, { 10879, 10, -4 }, { -8025, 10, -4 }, { -2731, 10, -4 }, { 22274, 10, -4 }, { -16769, 10, -4 }, { -20582, 10, -4 }, { -1503, 10, -4 }, { 1072, 10, -3 }, { -8437, 10, -4 }, { 44026, 10, -4 }, { -32334, 10, -4 }, { 9073, 10, -4 }, { 16008, 10, -4 }, { -3149, 10, -4 }, { 1473, 10, -3 }, { 14805, 10, -4 }, { -32127, 10, -4 }, { -18928, 10, -4 }, { -2085, 10, -4 }, { -15737, 10, -4 }, { 15121, 10, -4 }, { 8174, 10, -4 }, { -1454, 10, -4 }, { -14093, 10, -4 }, { 19264, 10, -4 }, { 25794, 10, -4 }, { -1051, 10, -3 }, { -23935, 10, -4 }, { -22157, 10, -4 }, { -30354, 10, -4 }, { -1638, 10, -3 }, { 47925, 10, -4 }, { 41182, 10, -4 }, { 51896, 10, -4 }, { -26259, 10, -4 }, { -3969, 10, -3 }, { -37667, 10, -4 }, { 25536, 10, -4 }, { -86, 10, -2 }, { 11257, 10, -4 }, { 25681, 10, -4 }, { 11712, 10, -4 }, { 17263, 10, -4 }, { 4285, 10, -4 }, { 21011, 10, -4 }, { -40803, 10, -4 }, { -33056, 10, -4 }, { -31941, 10, -4 } }, z { { -1334, 10, -4 }, { 9542, 10, -4 }, { -19185, 10, -4 }, { 18821, 10, -4 }, { -13977, 10, -4 }, { 9739, 10, -4 }, { 2071, 10, -4 }, { 9878, 10, -4 }, { 24021, 10, -4 }, { 10162, 10, -4 }, { -2987, 10, -4 }, { 10099, 10, -4 }, { 1282, 10, -4 }, { -14714, 10, -4 }, { 327, 10, -2 }, { -2105, 10, -4 }, { -8471, 10, -4 }, { 3493, 10, -4 }, { 1814, 10, -4 }, { -30314, 10, -4 }, { -3642, 10, -4 }, { -9239, 10, -4 }, { 2724, 10, -4 }, { -4462, 10, -4 }, { -27611, 10, -4 }, { 1696, 10, -4 }, { 5331, 10, -4 }, { 29773, 10, -4 }, { 23652, 10, -4 }, { 16294, 10, -4 }, { 17086, 10, -4 }, { -6742, 10, -4 }, { 4697, 10, -4 }, { -523, 10, -3 }, { -5021, 10, -4 }, { -22911, 10, -4 }, { -12008, 10, -4 }, { 42402, 10, -4 }, { 27926, 10, -4 }, { 34562, 10, -4 }, { -4304, 10, -4 }, { -4547, 10, -4 }, { 8653, 10, -4 }, { -38739, 10, -4 }, { -27596, 10, -4 }, { -33337, 10, -4 }, { -14221, 10, -4 }, { 7094, 10, -4 }, { -13586, 10, -4 }, { -4538, 10, -4 }, { 4168, 10, -4 }, { -34069, 10, -4 }, { -28855, 10, -4 }, { -30511, 10, -4 }, { 8083, 10, -4 }, { -2637, 10, -4 }, { -6243, 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 "0096D7D500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 912424, 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 { 40599, 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 { "10906281 52 17459493116681645036", "12173636 292 18041577883281386811", "12633257 1 17385722491822041416", "12714826 92 17203039781512712911", "12788726 201 18342167882884779239", "14178342 30 17750254628223299688", "17138139 8 17699268169404954454", "17349148 13 18041274486538304848", "17980427 26 17823695257096220146", "18219364 16 16443063924093623157", "21033648 144 17242455155791298652", "22393880 68 18131350821651254108", "23558518 356 17968958434554326747", "23598288 3 18341615880739490659", "633830 44 17969504809838692515", "6438718 38 18337968804675390637" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49487, 10, -2 }, { 988, 10, -2 }, { 406, 10, -2 }, { 261, 10, -2 }, { 607, 10, -2 }, { 197, 10, -2 }, { -38, 10, -2 }, { 291, 10, -2 }, { -292, 10, -2 }, { -526, 10, -2 }, { -64, 10, -2 }, { -306, 10, -2 }, { -216, 10, -2 }, { -356, 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 { 987841, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2949, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 15, 11, 20, 8, 12, 4, 3, 2, 14, 7, 9, 13, 19, 22, 21, 10, 5, 6, 18, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.23", "10 0.27", "11 0.27", "12 0.66", "13 0.28", "14 0.28", "16 0.08", "17 0.08", "18 0.08", "19 0.28", "2 -0.56", "20 0.28", "21 -0.14", "22 -0.15", "23 -0.15", "24 0.14", "25 0.28", "26 0.28", "3 -0.56", "4 -0.57", "47 0.15", "48 0.15", "5 -0.36", "6 -0.36", "7 -0.81", "8 0.33" } }, { 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 { 13, 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 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "6 16 17 18 21 22 23 rings" } } }, count { heavy-atom 26, 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 1 } } }