PC-Compounds ::= { { id { id cid 70505550 }, 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, 63, 64, 65, 66, 67, 68, 69, 70 }, element { o, o, o, o, o, n, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 18, 22, 28, 31, 29, 32, 30, 33, 15, 16, 17, 9, 18, 46, 19, 20, 22, 10, 11, 34, 12, 35, 36, 13, 37, 38, 14, 39, 40, 14, 41, 42, 43, 44, 18, 21, 45, 19, 47, 48, 20, 49, 50, 51, 52, 53, 54, 55, 56, 57, 23, 24, 58, 25, 59, 26, 27, 29, 60, 28, 61, 30, 30, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, order { double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 6, top 18, bottom 21, below 45, parity any, type tetrahedral }, planar { left 23, ltop 22, lbottom 58, right 24, rtop 25, rbottom 59, parity any, type planar } }, 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, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { -56571, 10, -4 }, { 10339, 10, -4 }, { 43063, 10, -4 }, { 72835, 10, -4 }, { 68122, 10, -4 }, { -35368, 10, -4 }, { -54415, 10, -4 }, { -7202, 10, -4 }, { -59242, 10, -4 }, { -47822, 10, -4 }, { -66558, 10, -4 }, { -38325, 10, -4 }, { -57029, 10, -4 }, { -45821, 10, -4 }, { -47957, 10, -4 }, { -29872, 10, -4 }, { -25642, 10, -4 }, { -53474, 10, -4 }, { -16998, 10, -4 }, { -12505, 10, -4 }, { -57928, 10, -4 }, { 6155, 10, -4 }, { 16035, 10, -4 }, { 26987, 10, -4 }, { 37763, 10, -4 }, { 50371, 10, -4 }, { 35352, 10, -4 }, { 45548, 10, -4 }, { 60567, 10, -4 }, { 58155, 10, -4 }, { 29911, 10, -4 }, { 75099, 10, -4 }, { 7643, 10, -3 }, { -66434, 10, -4 }, { -42122, 10, -4 }, { -52093, 10, -4 }, { -71933, 10, -4 }, { -74094, 10, -4 }, { -32822, 10, -4 }, { -30869, 10, -4 }, { -62651, 10, -4 }, { -52723, 10, -4 }, { -50042, 10, -4 }, { -38821, 10, -4 }, { -46331, 10, -4 }, { -50992, 10, -4 }, { -27896, 10, -4 }, { -3667, 10, -3 }, { -29292, 10, -4 }, { -23593, 10, -4 }, { -12795, 10, -4 }, { -19069, 10, -4 }, { -14019, 10, -4 }, { -5379, 10, -4 }, { -68046, 10, -4 }, { -558, 10, -2 }, { -5832, 10, -3 }, { 14338, 10, -4 }, { 28411, 10, -4 }, { 52364, 10, -4 }, { 25399, 10, -4 }, { 29758, 10, -4 }, { 27506, 10, -4 }, { 22419, 10, -4 }, { 85325, 10, -4 }, { 73997, 10, -4 }, { 68177, 10, -4 }, { 70507, 10, -4 }, { 81668, 10, -4 }, { 83854, 10, -4 } }, y { { -5123, 10, -4 }, { -39155, 10, -4 }, { 25399, 10, -4 }, { -2899, 10, -4 }, { 20627, 10, -4 }, { -20359, 10, -4 }, { 7106, 10, -4 }, { -25934, 10, -4 }, { 19693, 10, -4 }, { 27828, 10, -4 }, { 27716, 10, -4 }, { 33522, 10, -4 }, { 33409, 10, -4 }, { 41556, 10, -4 }, { -1617, 10, -3 }, { -32067, 10, -4 }, { -9355, 10, -4 }, { -4393, 10, -4 }, { -36747, 10, -4 }, { -13452, 10, -4 }, { -2769, 10, -3 }, { -28573, 10, -4 }, { -17964, 10, -4 }, { -17266, 10, -4 }, { -7347, 10, -4 }, { -9787, 10, -4 }, { 4487, 10, -4 }, { 13882, 10, -4 }, { -392, 10, -4 }, { 11443, 10, -4 }, { 2711, 10, -3 }, { 1554, 10, -4 }, { 19342, 10, -4 }, { 17355, 10, -4 }, { 21709, 10, -4 }, { 36153, 10, -4 }, { 36023, 10, -4 }, { 21462, 10, -4 }, { 25348, 10, -4 }, { 39916, 10, -4 }, { 39758, 10, -4 }, { 25291, 10, -4 }, { 50579, 10, -4 }, { 44899, 10, -4 }, { -13189, 10, -4 }, { 6938, 10, -4 }, { -29771, 10, -4 }, { -40633, 10, -4 }, { -601, 10, -4 }, { -6166, 10, -4 }, { -45202, 10, -4 }, { -40273, 10, -4 }, { -15161, 10, -4 }, { -5247, 10, -4 }, { -23938, 10, -4 }, { -35083, 10, -4 }, { -32775, 10, -4 }, { -11524, 10, -4 }, { -24235, 10, -4 }, { -18993, 10, -4 }, { 6248, 10, -4 }, { 36758, 10, -4 }, { 19479, 10, -4 }, { 27695, 10, -4 }, { -1106, 10, -4 }, { 12423, 10, -4 }, { -3367, 10, -4 }, { 20313, 10, -4 }, { 9732, 10, -4 }, { 27366, 10, -4 } }, z { { 16571, 10, -4 }, { -3835, 10, -4 }, { 13007, 10, -4 }, { -11618, 10, -4 }, { 2214, 10, -4 }, { 2913, 10, -4 }, { -3026, 10, -4 }, { 3843, 10, -4 }, { 2209, 10, -4 }, { 8391, 10, -4 }, { -8604, 10, -4 }, { -2148, 10, -4 }, { -19116, 10, -4 }, { -12733, 10, -4 }, { -3238, 10, -4 }, { -4052, 10, -4 }, { 2764, 10, -4 }, { 4696, 10, -4 }, { 2694, 10, -4 }, { 9474, 10, -4 }, { -3211, 10, -4 }, { 895, 10, -4 }, { 371, 10, -3 }, { -3963, 10, -4 }, { -2338, 10, -4 }, { -7785, 10, -4 }, { 464, 10, -3 }, { 6171, 10, -4 }, { -6254, 10, -4 }, { 723, 10, -4 }, { 18256, 10, -4 }, { -24978, 10, -4 }, { 13731, 10, -4 }, { 10158, 10, -4 }, { 15483, 10, -4 }, { 14128, 10, -4 }, { -3856, 10, -4 }, { -13541, 10, -4 }, { -6967, 10, -4 }, { 2714, 10, -4 }, { -26061, 10, -4 }, { -25094, 10, -4 }, { -8138, 10, -4 }, { -20472, 10, -4 }, { -13682, 10, -4 }, { -12582, 10, -4 }, { -14607, 10, -4 }, { -3698, 10, -4 }, { 8238, 10, -4 }, { -7547, 10, -4 }, { -2853, 10, -4 }, { 12876, 10, -4 }, { 20201, 10, -4 }, { 8381, 10, -4 }, { -5177, 10, -4 }, { -11, 10, -1 }, { 6495, 10, -4 }, { 12232, 10, -4 }, { -12195, 10, -4 }, { -13228, 10, -4 }, { 8515, 10, -4 }, { 23436, 10, -4 }, { 25738, 10, -4 }, { 10286, 10, -4 }, { -27788, 10, -4 }, { -25659, 10, -4 }, { -31883, 10, -4 }, { 22885, 10, -4 }, { 13651, 10, -4 }, { 13508, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0433D44E00000002" }, { 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 { 1024454, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50757, 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 18266737978556282997", "10883706 163 18188485895090027861", "10951579 204 18338814351040432268", "13383665 225 18115603664186223132", "13690498 29 17488453264957207431", "14294032 229 17967813830434337876", "15980000 95 17111845968772087219", "16728433 281 18339094726342179100", "19304152 47 18041010522860912523", "20058555 10 18335984160454107949", "21223535 225 18342166778724419100", "21859007 373 18341327886065773682", "21927370 108 18046920544243499035", "23569914 2 17555406852297556768", "2747138 104 18188784971496929859", "2838139 119 18412823603280720278", "3418910 222 17685505633650866503", "3525247 154 18131062736409666168", "3918712 181 18337381644133960673", "42767 28 18272090461474078640", "437795 171 17682955497178492301", "437795 83 18412254056752664565", "44249763 50 18271512165728946251", "50150288 127 16556506960019423705", "636775 72 18267301113831296208" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63483, 10, -2 }, { 2307, 10, -2 }, { 558, 10, -2 }, { 145, 10, -2 }, { 1808, 10, -2 }, { 41, 10, -2 }, { -35, 10, -2 }, { 1756, 10, -2 }, { -499, 10, -2 }, { -86, 10, -1 }, { -48, 10, -2 }, { 14, 10, -1 }, { 109, 10, -2 }, { 379, 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 { 1311829, 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 { 3631, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 123, 39, 135, 108, 58, 154, 47, 142, 168, 105, 50, 16, 174, 72, 184, 70, 112, 42, 110, 67, 98, 115, 57, 96, 166, 68, 107, 187, 12, 93, 60, 133, 106, 38, 52, 151, 33, 183, 59, 118, 103, 127, 162, 119, 159, 182, 145, 53, 74, 79, 113, 136, 90, 180, 55, 40, 175, 7, 191, 192, 117, 51, 167, 190, 138, 82, 89, 26, 185, 163, 78, 147, 189, 158, 84, 170, 61, 81, 46, 157, 45, 77, 150, 99, 109, 155, 91, 6, 32, 125, 169, 69, 87, 131, 95, 22, 165, 102, 86, 171, 141, 129, 176, 130, 126, 80, 24, 36, 20, 122, 164, 121, 17, 179, 44, 94, 73, 148, 153, 152, 144, 156, 4, 186, 19, 56, 92, 132, 181, 18, 88, 100, 27, 161, 97, 49, 37, 13, 85, 140, 66, 188, 178, 3, 173, 23, 101, 71, 76, 128, 28, 62, 48, 35, 83, 160, 137, 134, 31, 65, 11, 10, 29, 149, 41, 139, 120, 54, 172, 114, 25, 63, 8, 64, 177, 143, 146, 14, 30, 75, 1, 9, 124, 15, 43, 116, 111, 34, 104, 21, 5 } } } } }, 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 { "32", "1 -0.57", "15 0.33", "16 0.27", "17 0.27", "18 0.57", "19 0.3", "2 -0.57", "20 0.3", "22 0.62", "23 -0.14", "24 -0.18", "25 0.03", "26 -0.15", "27 -0.15", "28 0.08", "29 0.08", "3 -0.36", "30 0.08", "31 0.28", "32 0.28", "33 0.28", "4 -0.36", "46 0.37", "5 -0.36", "58 0.15", "59 0.15", "6 -0.81", "60 0.15", "61 0.15", "7 -0.73", "8 -0.66", "9 0.3" } }, { 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 { 124, 10, -1 } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "6 25 26 27 28 29 30 rings", "6 6 8 16 17 19 20 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }