PC-Compounds ::= { { id { id cid 70168479 }, 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, 71 }, element { o, o, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 33, 33, 34, 34, 35, 37, 37, 37 }, aid2 { 23, 36, 9, 12, 13, 10, 14, 19, 11, 12, 21, 23, 51, 32, 36, 67, 36, 37, 68, 10, 11, 38, 39, 15, 17, 16, 40, 22, 41, 42, 24, 25, 18, 23, 18, 43, 44, 45, 46, 47, 21, 26, 27, 48, 49, 50, 30, 31, 28, 52, 29, 53, 54, 55, 56, 57, 58, 59, 32, 60, 32, 61, 33, 62, 34, 63, 35, 64, 35, 65, 66, 69, 70, 71 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 55313, 10, -4 }, { -67597, 10, -4 }, { 17364, 10, -4 }, { -7473, 10, -4 }, { 3489, 10, -4 }, { 62808, 10, -4 }, { -5919, 10, -3 }, { -81982, 10, -4 }, { 4778, 10, -4 }, { 1967, 10, -4 }, { -3534, 10, -4 }, { 16061, 10, -4 }, { 29536, 10, -4 }, { -69, 10, -3 }, { -17717, 10, -4 }, { 40704, 10, -4 }, { 27988, 10, -4 }, { 39815, 10, -4 }, { -13458, 10, -4 }, { 86202, 10, -4 }, { 76191, 10, -4 }, { -1036, 10, -3 }, { 53506, 10, -4 }, { -26205, 10, -4 }, { -23053, 10, -4 }, { 86761, 10, -4 }, { 100184, 10, -4 }, { -40028, 10, -4 }, { -36875, 10, -4 }, { -16197, 10, -4 }, { -13487, 10, -4 }, { -45363, 10, -4 }, { -25159, 10, -4 }, { -2245, 10, -3 }, { -28285, 10, -4 }, { -69319, 10, -4 }, { -94248, 10, -4 }, { 10941, 10, -4 }, { -2369, 10, -4 }, { 2959, 10, -3 }, { 6525, 10, -4 }, { 5344, 10, -4 }, { 27418, 10, -4 }, { 48764, 10, -4 }, { -18225, 10, -4 }, { -61, 10, -2 }, { -2149, 10, -3 }, { 82838, 10, -4 }, { 79095, 10, -4 }, { 75937, 10, -4 }, { 60268, 10, -4 }, { -22199, 10, -4 }, { -16632, 10, -4 }, { 77109, 10, -4 }, { 94116, 10, -4 }, { 8961, 10, -3 }, { 107173, 10, -4 }, { 99958, 10, -4 }, { 104116, 10, -4 }, { -45934, 10, -4 }, { -40897, 10, -4 }, { -1377, 10, -3 }, { -9033, 10, -4 }, { -29681, 10, -4 }, { -24893, 10, -4 }, { -35261, 10, -4 }, { -62351, 10, -4 }, { -82618, 10, -4 }, { -96773, 10, -4 }, { -102154, 10, -4 }, { -93027, 10, -4 } }, y { { -2793, 10, -4 }, { 1044, 10, -3 }, { 8244, 10, -4 }, { -13382, 10, -4 }, { 20638, 10, -4 }, { -9, 10, -4 }, { 18051, 10, -4 }, { 17294, 10, -4 }, { 6237, 10, -4 }, { -2602, 10, -4 }, { 13941, 10, -4 }, { 17113, 10, -4 }, { 2862, 10, -4 }, { -23947, 10, -4 }, { 14983, 10, -4 }, { 6362, 10, -4 }, { 20742, 10, -4 }, { 15602, 10, -4 }, { -18698, 10, -4 }, { 5733, 10, -4 }, { -5187, 10, -4 }, { -3225, 10, -3 }, { 746, 10, -4 }, { 11278, 10, -4 }, { 19709, 10, -4 }, { 16491, 10, -4 }, { -17, 10, -4 }, { 12297, 10, -4 }, { 20728, 10, -4 }, { -43581, 10, -4 }, { -28605, 10, -4 }, { 17021, 10, -4 }, { -51267, 10, -4 }, { -3629, 10, -3 }, { -47622, 10, -4 }, { 14831, 10, -4 }, { 14908, 10, -4 }, { -6784, 10, -4 }, { 3824, 10, -4 }, { -4013, 10, -4 }, { -19803, 10, -4 }, { -30382, 10, -4 }, { 27775, 10, -4 }, { 18929, 10, -4 }, { -10664, 10, -4 }, { -23562, 10, -4 }, { -25797, 10, -4 }, { 10475, 10, -4 }, { -9921, 10, -4 }, { -12985, 10, -4 }, { 2439, 10, -4 }, { 7551, 10, -4 }, { 22789, 10, -4 }, { 21518, 10, -4 }, { 2419, 10, -3 }, { 12243, 10, -4 }, { 7849, 10, -4 }, { -755, 10, -3 }, { -4758, 10, -4 }, { 9232, 10, -4 }, { 24455, 10, -4 }, { -46627, 10, -4 }, { -19784, 10, -4 }, { -60105, 10, -4 }, { -33446, 10, -4 }, { -53607, 10, -4 }, { 21576, 10, -4 }, { 21343, 10, -4 }, { 23973, 10, -4 }, { 12669, 10, -4 }, { 6565, 10, -4 } }, z { { 15844, 10, -4 }, { -14686, 10, -4 }, { 2368, 10, -4 }, { 15675, 10, -4 }, { -10053, 10, -4 }, { -6059, 10, -4 }, { 5918, 10, -4 }, { 206, 10, -3 }, { 7429, 10, -4 }, { 18928, 10, -4 }, { -357, 10, -4 }, { -8289, 10, -4 }, { 6495, 10, -4 }, { 8222, 10, -4 }, { 1246, 10, -4 }, { -109, 10, -4 }, { -15209, 10, -4 }, { -11308, 10, -4 }, { 27885, 10, -4 }, { -376, 10, -4 }, { -4313, 10, -4 }, { 207, 10, -4 }, { 4178, 10, -4 }, { -9184, 10, -4 }, { 13237, 10, -4 }, { -11229, 10, -4 }, { 1998, 10, -4 }, { -7624, 10, -4 }, { 14797, 10, -4 }, { 5875, 10, -4 }, { -12889, 10, -4 }, { 4367, 10, -4 }, { -1552, 10, -4 }, { -20316, 10, -4 }, { -14647, 10, -4 }, { -3341, 10, -4 }, { -5192, 10, -4 }, { 23596, 10, -4 }, { 26716, 10, -4 }, { 14848, 10, -4 }, { 1054, 10, -4 }, { 1478, 10, -3 }, { -23442, 10, -4 }, { -16443, 10, -4 }, { 33631, 10, -4 }, { 34392, 10, -4 }, { 25723, 10, -4 }, { 8933, 10, -4 }, { -1376, 10, -3 }, { 3385, 10, -4 }, { -15564, 10, -4 }, { -18584, 10, -4 }, { 21453, 10, -4 }, { -12418, 10, -4 }, { -8652, 10, -4 }, { -20916, 10, -4 }, { 5032, 10, -4 }, { 9943, 10, -4 }, { -7059, 10, -4 }, { -16141, 10, -4 }, { 24184, 10, -4 }, { 1602, 10, -3 }, { -17415, 10, -4 }, { 2851, 10, -4 }, { -30509, 10, -4 }, { -20432, 10, -4 }, { 14919, 10, -4 }, { 11348, 10, -4 }, { -10748, 10, -4 }, { 2005, 10, -4 }, { -12144, 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 "042EAF9F00000001" }, { 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 { 933502, 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 { 61059, 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 18195245749055786212", "10674148 151 17346872347691864761", "11421498 54 18057603171273882985", "11578080 2 18056471983808657464", "11991303 11 18334017224488871959", "12522641 33 18341333293054858237", "12788726 201 18051133897425454734", "13150687 139 18411705344173094095", "13692114 37 18201147828404194247", "14415361 349 18410297995966940382", "15131766 46 14709781777229189270", "15264996 74 18272367619977507862", "15276724 80 17979082905194910937", "15297060 5 18131630080942110387", "15629462 23 17900263301873211579", "15849732 13 17749113275024541548", "18365409 1 18341890823113363479", "18681886 176 18334853922583408529", "21344244 181 18201729392656491887", "249057 3 18335422378795452012", "335352 9 17822016397925952796", "38695281 34 18337669703305448981", "4017518 198 18341901758058388182", "57527452 28 18409451363080628701", "6669772 16 18338803295167078654", "6691757 9 18202012022683388970" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 71982, 10, -2 }, { 2297, 10, -2 }, { 505, 10, -2 }, { 173, 10, -2 }, { 2907, 10, -2 }, { 996, 10, -2 }, { -5, 10, -1 }, { -1629, 10, -2 }, { 488, 10, -2 }, { -895, 10, -2 }, { 142, 10, -2 }, { -7, 10, -1 }, { 71, 10, -2 }, { -176, 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 { 1542006, 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 { 4008, 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 { 1, 57, 39, 86, 72, 56, 107, 80, 15, 101, 85, 104, 96, 63, 103, 41, 60, 5, 49, 6, 102, 105, 69, 22, 95, 106, 23, 108, 65, 87, 3, 91, 81, 97, 75, 52, 28, 35, 53, 58, 8, 88, 99, 24, 19, 11, 68, 9, 27, 66, 47, 82, 51, 70, 89, 43, 34, 94, 31, 48, 78, 54, 20, 67, 61, 12, 2, 36, 73, 46, 37, 42, 74, 79, 62, 44, 93, 26, 16, 33, 100, 4, 32, 40, 92, 10, 83, 21, 38, 18, 98, 29, 13, 7, 76, 55, 71, 17, 84, 59, 30, 77, 64, 50, 90, 14, 45, 25 } } } } }, 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 { "49", "1 -0.57", "10 0.45", "11 0.17", "12 0.14", "13 -0.18", "14 0.41", "15 0.05", "16 0.01", "17 -0.11", "18 -0.15", "19 0.27", "2 -0.57", "21 0.3", "22 -0.14", "23 0.62", "24 -0.15", "25 -0.15", "28 -0.15", "29 -0.15", "3 0.33", "30 -0.15", "31 -0.15", "32 0.12", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.69", "37 0.3", "4 -0.81", "40 0.15", "43 0.15", "44 0.15", "5 -0.57", "51 0.37", "52 0.15", "53 0.15", "6 -0.73", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.37", "68 0.37", "7 -0.55", "8 -0.73", "9 -0.33" } }, { 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 { 12, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 4 cation", "1 6 donor", "1 7 donor", "1 8 donor", "3 20 26 27 hydrophobe", "3 3 5 12 cation", "5 3 5 9 11 12 rings", "6 15 24 25 28 29 32 rings", "6 22 30 31 33 34 35 rings", "6 3 12 13 16 17 18 rings" } } }, count { heavy-atom 37, 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 6 } } }