PC-Compounds ::= { { id { id cid 6603901 }, 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 }, element { o, o, o, o, o, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28 }, aid2 { 10, 14, 12, 45, 19, 21, 20, 25, 28, 29, 55, 29, 9, 10, 12, 11, 30, 31, 16, 18, 32, 33, 13, 17, 20, 15, 34, 35, 19, 36, 37, 17, 38, 39, 40, 41, 42, 43, 44, 22, 23, 24, 46, 47, 48, 26, 49, 27, 50, 26, 27, 51, 52, 29, 53, 54 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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, 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 }, conformers { { x { { -24612, 10, -4 }, { -143, 10, -2 }, { 1895, 10, -4 }, { -25368, 10, -4 }, { 42313, 10, -4 }, { 56948, 10, -4 }, { 51981, 10, -4 }, { -19306, 10, -4 }, { -10291, 10, -4 }, { -26099, 10, -4 }, { -17725, 10, -4 }, { -20937, 10, -4 }, { -29354, 10, -4 }, { -25966, 10, -4 }, { -17525, 10, -4 }, { -34507, 10, -4 }, { -36138, 10, -4 }, { -8428, 10, -4 }, { -2807, 10, -4 }, { -31215, 10, -4 }, { 11948, 10, -4 }, { -40455, 10, -4 }, { 21099, 10, -4 }, { 12886, 10, -4 }, { 32334, 10, -4 }, { 31328, 10, -4 }, { 23113, 10, -4 }, { 47074, 10, -4 }, { 52114, 10, -4 }, { -581, 10, -3 }, { -161, 10, -3 }, { -25814, 10, -4 }, { -22437, 10, -4 }, { -22772, 10, -4 }, { -36486, 10, -4 }, { -21019, 10, -4 }, { -18811, 10, -4 }, { -40228, 10, -4 }, { -42842, 10, -4 }, { -13991, 10, -4 }, { -3831, 10, -4 }, { -446, 10, -4 }, { -17, 10, -2 }, { 2857, 10, -4 }, { -11932, 10, -4 }, { -3683, 10, -3 }, { -50692, 10, -4 }, { -40478, 10, -4 }, { 20881, 10, -4 }, { 5713, 10, -4 }, { 38495, 10, -4 }, { 23842, 10, -4 }, { 39051, 10, -4 }, { 5535, 10, -3 }, { 60313, 10, -4 } }, y { { 20259, 10, -4 }, { -26262, 10, -4 }, { 33805, 10, -4 }, { -42272, 10, -4 }, { -3615, 10, -4 }, { -24995, 10, -4 }, { -28918, 10, -4 }, { -2996, 10, -4 }, { 95, 10, -4 }, { 7246, 10, -4 }, { -259, 10, -4 }, { -16177, 10, -4 }, { -19039, 10, -4 }, { 30268, 10, -4 }, { 4238, 10, -3 }, { 4458, 10, -4 }, { -8721, 10, -4 }, { 2565, 10, -4 }, { 38857, 10, -4 }, { -32727, 10, -4 }, { 24501, 10, -4 }, { -35653, 10, -4 }, { 2483, 10, -3 }, { 1483, 10, -3 }, { 5625, 10, -4 }, { 15359, 10, -4 }, { 5359, 10, -4 }, { -7322, 10, -4 }, { -21484, 10, -4 }, { 10021, 10, -4 }, { -661, 10, -3 }, { 715, 10, -3 }, { -10047, 10, -4 }, { 26717, 10, -4 }, { 333, 10, -2 }, { 46574, 10, -4 }, { 50022, 10, -4 }, { 12126, 10, -4 }, { -10468, 10, -4 }, { 2296, 10, -4 }, { 12453, 10, -4 }, { -4905, 10, -4 }, { 31651, 10, -4 }, { 47901, 10, -4 }, { -23686, 10, -4 }, { -30651, 10, -4 }, { -32649, 10, -4 }, { -46432, 10, -4 }, { 32456, 10, -4 }, { 14581, 10, -4 }, { 16109, 10, -4 }, { -2206, 10, -4 }, { -7055, 10, -4 }, { -714, 10, -4 }, { -34209, 10, -4 } }, z { { 6293, 10, -4 }, { 10862, 10, -4 }, { -11096, 10, -4 }, { -5398, 10, -4 }, { -9024, 10, -4 }, { 15791, 10, -4 }, { -6089, 10, -4 }, { 8765, 10, -4 }, { 20287, 10, -4 }, { 2255, 10, -4 }, { 33696, 10, -4 }, { 4504, 10, -4 }, { -6245, 10, -4 }, { -3707, 10, -4 }, { -6, 10, -3 }, { -8471, 10, -4 }, { -12733, 10, -4 }, { 45391, 10, -4 }, { 1324, 10, -4 }, { -1087, 10, -3 }, { -10583, 10, -4 }, { -22625, 10, -4 }, { -123, 10, -4 }, { -20524, 10, -4 }, { -9536, 10, -4 }, { 402, 10, -4 }, { -2, 10, 0 }, { 3906, 10, -4 }, { 3607, 10, -4 }, { 18948, 10, -4 }, { 20456, 10, -4 }, { 33689, 10, -4 }, { 35188, 10, -4 }, { -13591, 10, -4 }, { -4287, 10, -4 }, { 9446, 10, -4 }, { -7813, 10, -4 }, { -13603, 10, -4 }, { -21088, 10, -4 }, { 54813, 10, -4 }, { 44437, 10, -4 }, { 45937, 10, -4 }, { 9512, 10, -4 }, { 3829, 10, -4 }, { 19904, 10, -4 }, { -31643, 10, -4 }, { -20248, 10, -4 }, { -24545, 10, -4 }, { 7602, 10, -4 }, { -28678, 10, -4 }, { 8528, 10, -4 }, { -27764, 10, -4 }, { 11385, 10, -4 }, { 6686, 10, -4 }, { 15878, 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 "0064C47D00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 894354, 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 { 55886, 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 { "10483366 6 18266161869767117989", "10764073 3 17462041763107512969", "11578080 2 16770147902241429897", "12156800 1 16693234580616982509", "12633257 1 17988095374327740272", "14114206 34 17095518444869195332", "14659021 117 18336252484335903704", "14844126 61 18264489494726200152", "14918310 93 13780623244846691601", "15968369 26 16971914946705296415", "16728300 4 17679871409921491033", "19315092 285 17701815716381171824", "19930381 70 17689432007185735871", "20621476 51 18412539895105034686", "20775530 9 18199198471122590902", "23569914 152 17981846953422761887", "23728640 28 18266187136300090273", "238 59 17109601320331299901", "3383291 50 18195244412761138509", "4017518 198 17690837865914413030", "463206 1 18335701705871776543", "484985 159 18119792639403274054" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55572, 10, -2 }, { 94, 10, -1 }, { 559, 10, -2 }, { 288, 10, -2 }, { 1252, 10, -2 }, { 6, 10, -1 }, { 406, 10, -2 }, { -1095, 10, -2 }, { -201, 10, -2 }, { -196, 10, -2 }, { -188, 10, -2 }, { -144, 10, -2 }, { -38, 10, -2 }, { -277, 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 { 1161951, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3145, 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 { 2, 49, 110, 69, 90, 74, 38, 101, 108, 41, 107, 57, 6, 77, 121, 55, 20, 56, 12, 37, 47, 11, 45, 63, 89, 95, 25, 111, 16, 34, 60, 67, 13, 23, 5, 53, 68, 39, 122, 54, 1, 112, 33, 43, 50, 8, 59, 87, 85, 27, 88, 70, 10, 44, 66, 21, 40, 31, 30, 62, 119, 94, 26, 58, 80, 100, 18, 78, 61, 29, 114, 22, 102, 92, 113, 104, 46, 109, 24, 76, 19, 14, 106, 7, 64, 83, 97, 28, 35, 91, 52, 116, 118, 86, 36, 51, 17, 115, 120, 96, 105, 79, 15, 4, 48, 99, 42, 71, 98, 75, 117, 65, 72, 9, 82, 93, 81, 73, 84, 32, 103, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.36", "10 0.08", "12 0.08", "13 0.09", "14 0.28", "16 -0.15", "17 -0.15", "19 0.28", "2 -0.53", "20 0.42", "21 0.08", "22 0.06", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 -0.15", "28 0.34", "29 0.66", "3 -0.36", "38 0.15", "39 0.15", "4 -0.57", "45 0.45", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "55 0.5", "6 -0.65", "7 -0.57", "8 -0.14", "9 0.14" } }, { 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 { 12, 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 { "11", "1 1 acceptor", "1 18 hydrophobe", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 6 7 29 anion", "6 21 23 24 25 26 27 rings", "6 8 10 12 13 16 17 rings" } } }, count { heavy-atom 29, 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 9 } } }