PC-Compounds ::= { { id { id cid 71450937 }, 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, 58, 59, 60, 61, 62 }, element { o, o, o, o, n, n, n, n, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 11, 13, 10, 36, 12, 37, 14, 53, 11, 15, 16, 16, 17, 15, 27, 22, 24, 54, 22, 27, 11, 12, 30, 31, 13, 32, 14, 33, 34, 35, 17, 38, 22, 19, 20, 39, 40, 21, 41, 42, 23, 43, 44, 25, 45, 46, 24, 47, 48, 49, 50, 26, 51, 52, 28, 55, 56, 57, 29, 58, 59, 60, 61, 62 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 11, bottom 12, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 5, bottom 10, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 10, bottom 13, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 12, bottom 14, below 33, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 40255, 10, -4 }, { 29298, 10, -4 }, { 55248, 10, -4 }, { 51512, 10, -4 }, { 16519, 10, -4 }, { -897, 10, -4 }, { 5795, 10, -4 }, { -28293, 10, -4 }, { -17901, 10, -4 }, { 33369, 10, -4 }, { 30684, 10, -4 }, { 48361, 10, -4 }, { 50586, 10, -4 }, { 49395, 10, -4 }, { 5898, 10, -4 }, { 11941, 10, -4 }, { -4801, 10, -4 }, { -55517, 10, -4 }, { -56547, 10, -4 }, { -52491, 10, -4 }, { -43737, 10, -4 }, { -17059, 10, -4 }, { -52245, 10, -4 }, { -41308, 10, -4 }, { -31199, 10, -4 }, { -18861, 10, -4 }, { -6589, 10, -4 }, { -6902, 10, -4 }, { 5486, 10, -4 }, { 28191, 10, -4 }, { 32174, 10, -4 }, { 51914, 10, -4 }, { 60167, 10, -4 }, { 39422, 10, -4 }, { 56887, 10, -4 }, { 32255, 10, -4 }, { 64771, 10, -4 }, { 18342, 10, -4 }, { -65044, 10, -4 }, { -4793, 10, -3 }, { -58964, 10, -4 }, { -64866, 10, -4 }, { -42968, 10, -4 }, { -6021, 10, -3 }, { -41746, 10, -4 }, { -45651, 10, -4 }, { -61982, 10, -4 }, { -50701, 10, -4 }, { -43271, 10, -4 }, { -41607, 10, -4 }, { -33271, 10, -4 }, { -28906, 10, -4 }, { 50732, 10, -4 }, { -27067, 10, -4 }, { -21097, 10, -4 }, { -16382, 10, -4 }, { -7632, 10, -4 }, { -9288, 10, -4 }, { -4729, 10, -4 }, { 8408, 10, -4 }, { 13872, 10, -4 }, { 3728, 10, -4 } }, y { { -9371, 10, -4 }, { 8259, 10, -4 }, { 657, 10, -4 }, { 223, 10, -3 }, { -9173, 10, -4 }, { -8965, 10, -4 }, { -17888, 10, -4 }, { -1821, 10, -3 }, { -22271, 10, -4 }, { 6646, 10, -4 }, { -7362, 10, -4 }, { 7906, 10, -4 }, { 691, 10, -4 }, { 9879, 10, -4 }, { -13896, 10, -4 }, { -6351, 10, -4 }, { -13688, 10, -4 }, { 4474, 10, -4 }, { 19737, 10, -4 }, { -1852, 10, -4 }, { 26508, 10, -4 }, { -18088, 10, -4 }, { -17173, 10, -4 }, { -22633, 10, -4 }, { 24112, 10, -4 }, { 31557, 10, -4 }, { -21916, 10, -4 }, { 29536, 10, -4 }, { 36644, 10, -4 }, { 14149, 10, -4 }, { -15178, 10, -4 }, { 18247, 10, -4 }, { -4621, 10, -4 }, { 14331, 10, -4 }, { 17846, 10, -4 }, { 17057, 10, -4 }, { 1457, 10, -4 }, { -2399, 10, -4 }, { 514, 10, -4 }, { 1678, 10, -4 }, { 2349, 10, -3 }, { 226, 10, -2 }, { 182, 10, -3 }, { 1271, 10, -4 }, { 23677, 10, -4 }, { 37318, 10, -4 }, { -20945, 10, -4 }, { -20902, 10, -4 }, { -19659, 10, -4 }, { -33589, 10, -4 }, { 27186, 10, -4 }, { 13401, 10, -4 }, { 8298, 10, -4 }, { -15487, 10, -4 }, { 42262, 10, -4 }, { 27989, 10, -4 }, { -25332, 10, -4 }, { 3333, 10, -3 }, { 18839, 10, -4 }, { 32738, 10, -4 }, { 35175, 10, -4 }, { 47405, 10, -4 } }, z { { 7634, 10, -4 }, { -21811, 10, -4 }, { -16709, 10, -4 }, { 30521, 10, -4 }, { 1948, 10, -4 }, { 15861, 10, -4 }, { -18029, 10, -4 }, { 6809, 10, -4 }, { -14169, 10, -4 }, { -8371, 10, -4 }, { -2971, 10, -4 }, { -6529, 10, -4 }, { 6701, 10, -4 }, { 18785, 10, -4 }, { -5222, 10, -4 }, { 14545, 10, -4 }, { 3581, 10, -4 }, { -1687, 10, -4 }, { -1161, 10, -4 }, { 1194, 10, -3 }, { 3831, 10, -4 }, { -1311, 10, -4 }, { 11572, 10, -4 }, { 2418, 10, -4 }, { -4639, 10, -4 }, { 498, 10, -4 }, { -21619, 10, -4 }, { -8816, 10, -4 }, { -36, 10, -2 }, { -2277, 10, -4 }, { -10518, 10, -4 }, { -6777, 10, -4 }, { 7017, 10, -4 }, { 19489, 10, -4 }, { 18383, 10, -4 }, { -24712, 10, -4 }, { -1491, 10, -3 }, { 22313, 10, -4 }, { -5419, 10, -4 }, { -9058, 10, -4 }, { -11176, 10, -4 }, { 5385, 10, -4 }, { 15891, 10, -4 }, { 19085, 10, -4 }, { 14228, 10, -4 }, { 408, 10, -3 }, { 8232, 10, -4 }, { 21773, 10, -4 }, { -7939, 10, -4 }, { 2647, 10, -4 }, { -14964, 10, -4 }, { -4911, 10, -4 }, { 38079, 10, -4 }, { 16502, 10, -4 }, { 1312, 10, -4 }, { 10567, 10, -4 }, { -31862, 10, -4 }, { -18819, 10, -4 }, { -9836, 10, -4 }, { 62, 10, -2 }, { -10478, 10, -4 }, { -2638, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0442413900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 46921, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 81816, 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 { "10864689 126 18198058071517699485", "11135609 149 15623994668648961108", "11488393 25 17557438586703367391", "12107698 1 18263083370316154283", "12293681 4 18115603684790562627", "12422481 6 18411417302054094793", "12467345 10 17894353267700577309", "12596602 18 17095245838904817475", "12788726 201 18187372060146674272", "12969540 114 16988843878013222767", "131258 38 17749102318726103752", "13402501 40 18412545375926721009", "14341114 328 17967819318917043125", "15968369 153 18200030775777170564", "1601671 61 18342183266982581047", "173720 79 18260819354903199352", "18769570 83 18334857229580813729", "21033648 29 17989480848724203866", "21859007 373 18130783413769517672", "23557571 272 18340501005438703542", "3052486 1 18334007307061362160", "338550 245 18188779486201395349" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54842, 10, -2 }, { 1319, 10, -2 }, { 37, 10, -1 }, { 191, 10, -2 }, { 79, 10, -2 }, { 28, 10, -1 }, { 29, 10, -2 }, { 263, 10, -2 }, { 425, 10, -2 }, { -442, 10, -2 }, { -93, 10, -2 }, { 251, 10, -2 }, { -55, 10, -2 }, { 48, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1124328, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3141, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 169, 129, 134, 174, 112, 147, 35, 157, 45, 23, 111, 164, 69, 91, 38, 149, 71, 97, 161, 96, 48, 95, 84, 62, 158, 55, 106, 64, 114, 138, 77, 128, 135, 70, 27, 22, 76, 92, 137, 58, 103, 122, 143, 85, 176, 80, 8, 67, 121, 14, 159, 150, 173, 118, 104, 89, 168, 47, 110, 82, 140, 41, 160, 136, 145, 30, 116, 153, 172, 73, 33, 98, 61, 28, 79, 154, 151, 155, 124, 49, 162, 170, 99, 46, 120, 53, 109, 119, 26, 152, 93, 12, 139, 141, 126, 105, 74, 144, 81, 175, 15, 56, 37, 148, 9, 127, 142, 165, 86, 42, 51, 52, 68, 156, 29, 7, 108, 100, 87, 25, 75, 171, 94, 123, 117, 88, 66, 57, 36, 43, 54, 146, 65, 11, 83, 21, 133, 166, 163, 44, 16, 17, 101, 78, 40, 10, 90, 132, 130, 13, 60, 50, 125, 5, 34, 59, 113, 72, 39, 24, 102, 3, 20, 167, 18, 32, 131, 2, 6, 19, 4, 115, 63, 31, 107 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "26", "1 -0.56", "10 0.28", "11 0.54", "12 0.28", "13 0.28", "14 0.28", "15 0.11", "16 0.04", "17 0.23", "2 -0.68", "22 0.41", "24 0.37", "27 0.47", "3 -0.68", "36 0.4", "37 0.4", "38 0.15", "4 -0.68", "5 0.05", "53 0.4", "54 0.4", "57 0.15", "6 -0.57", "7 -0.57", "8 -0.87", "9 -0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 13, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "16", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 29 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 8 cation", "1 8 donor", "3 5 6 16 cation", "3 5 7 15 cation", "3 7 9 27 cation", "5 1 10 11 12 13 rings", "5 5 6 15 16 17 rings", "6 7 9 15 17 22 27 rings" } } }, count { heavy-atom 29, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }