PC-Compounds ::= { { id { id cid 53299881 }, 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 }, element { f, f, f, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38 }, aid2 { 29, 29, 29, 19, 23, 14, 18, 43, 15, 19, 44, 20, 21, 46, 18, 51, 52, 11, 14, 16, 18, 19, 13, 15, 39, 40, 17, 21, 23, 41, 42, 22, 24, 20, 25, 26, 45, 27, 29, 28, 31, 47, 30, 48, 32, 49, 33, 50, 34, 35, 32, 53, 33, 54, 55, 56, 36, 57, 37, 58, 38, 59, 38, 60, 61 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 25147, 10, -4 }, { 1288, 10, -3 }, { 558, 10, -3 }, { -17087, 10, -4 }, { 31876, 10, -4 }, { 22412, 10, -4 }, { -18836, 10, -4 }, { -38005, 10, -4 }, { 8849, 10, -4 }, { 9023, 10, -4 }, { 1861, 10, -4 }, { -42593, 10, -4 }, { -42071, 10, -4 }, { 21702, 10, -4 }, { -32397, 10, -4 }, { 4666, 10, -4 }, { -47221, 10, -4 }, { 1038, 10, -3 }, { -12202, 10, -4 }, { -4454, 10, -3 }, { -36468, 10, -4 }, { 6167, 10, -4 }, { 32727, 10, -4 }, { -113, 10, -3 }, { -53927, 10, -4 }, { -48245, 10, -4 }, { 1871, 10, -4 }, { 4595, 10, -3 }, { 12331, 10, -4 }, { -57693, 10, -4 }, { -5425, 10, -4 }, { -54885, 10, -4 }, { -3926, 10, -4 }, { 56263, 10, -4 }, { 47883, 10, -4 }, { 68511, 10, -4 }, { 6013, 10, -3 }, { 70443, 10, -4 }, { -52664, 10, -4 }, { -40919, 10, -4 }, { -33371, 10, -4 }, { -34239, 10, -4 }, { 30522, 10, -4 }, { -14396, 10, -4 }, { -315, 10, -2 }, { -34785, 10, -4 }, { -2394, 10, -4 }, { -56195, 10, -4 }, { -46052, 10, -4 }, { 2923, 10, -4 }, { 16326, 10, -4 }, { 47, 10, -3 }, { -62866, 10, -4 }, { -9955, 10, -4 }, { -57897, 10, -4 }, { -7282, 10, -4 }, { 55038, 10, -4 }, { 40114, 10, -4 }, { 76542, 10, -4 }, { 61626, 10, -4 }, { 79974, 10, -4 } }, y { { -9224, 10, -4 }, { -24138, 10, -4 }, { -3795, 10, -4 }, { 7124, 10, -4 }, { -4095, 10, -4 }, { 2285, 10, -3 }, { 29026, 10, -4 }, { -5206, 10, -4 }, { 40226, 10, -4 }, { 5144, 10, -4 }, { 16411, 10, -4 }, { 27424, 10, -4 }, { 13234, 10, -4 }, { 9412, 10, -4 }, { 31207, 10, -4 }, { -8474, 10, -4 }, { 214, 10, -3 }, { 2722, 10, -3 }, { 16976, 10, -4 }, { -9305, 10, -4 }, { 8399, 10, -4 }, { -17652, 10, -4 }, { 1915, 10, -4 }, { -12464, 10, -4 }, { 734, 10, -4 }, { -22138, 10, -4 }, { -3082, 10, -3 }, { 688, 10, -4 }, { -1375, 10, -3 }, { -12042, 10, -4 }, { -25633, 10, -4 }, { -23288, 10, -4 }, { -34811, 10, -4 }, { -6791, 10, -4 }, { 7044, 10, -4 }, { -7914, 10, -4 }, { 5923, 10, -4 }, { -1557, 10, -4 }, { 29823, 10, -4 }, { 33816, 10, -4 }, { 41845, 10, -4 }, { 25491, 10, -4 }, { 28694, 10, -4 }, { 36435, 10, -4 }, { 13391, 10, -4 }, { -11359, 10, -4 }, { -5444, 10, -4 }, { 9395, 10, -4 }, { -30898, 10, -4 }, { -38156, 10, -4 }, { 46996, 10, -4 }, { 43822, 10, -4 }, { -13187, 10, -4 }, { -28733, 10, -4 }, { -33116, 10, -4 }, { -4506, 10, -3 }, { -11849, 10, -4 }, { 12814, 10, -4 }, { -13739, 10, -4 }, { 10835, 10, -4 }, { -2439, 10, -4 } }, z { { 16543, 10, -4 }, { 26537, 10, -4 }, { 24158, 10, -4 }, { 10681, 10, -4 }, { -23724, 10, -4 }, { -4968, 10, -4 }, { 3243, 10, -4 }, { -19115, 10, -4 }, { 3179, 10, -4 }, { -4288, 10, -4 }, { 454, 10, -4 }, { -3379, 10, -4 }, { -7446, 10, -4 }, { -7567, 10, -4 }, { 7516, 10, -4 }, { -5725, 10, -4 }, { -173, 10, -4 }, { -72, 10, -4 }, { 521, 10, -3 }, { -7712, 10, -4 }, { -19045, 10, -4 }, { 467, 10, -3 }, { -12778, 10, -4 }, { -17769, 10, -4 }, { 1214, 10, -3 }, { -3537, 10, -4 }, { 3023, 10, -4 }, { -5664, 10, -4 }, { 17723, 10, -4 }, { 16443, 10, -4 }, { -19417, 10, -4 }, { 8708, 10, -4 }, { -9022, 10, -4 }, { -11346, 10, -4 }, { 6599, 10, -4 }, { -4762, 10, -4 }, { 13183, 10, -4 }, { 7502, 10, -4 }, { 251, 10, -4 }, { -1215, 10, -3 }, { 9921, 10, -4 }, { 1668, 10, -3 }, { -6462, 10, -4 }, { -2078, 10, -4 }, { -27247, 10, -4 }, { -26457, 10, -4 }, { -25979, 10, -4 }, { 1829, 10, -3 }, { -9548, 10, -4 }, { 10966, 10, -4 }, { 1984, 10, -4 }, { 7623, 10, -4 }, { 25932, 10, -4 }, { -28788, 10, -4 }, { 12244, 10, -4 }, { -10305, 10, -4 }, { -20884, 10, -4 }, { 11496, 10, -4 }, { -9182, 10, -4 }, { 22753, 10, -4 }, { 12633, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032D4AA900000005" }, { 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 { 839095, 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 { 71221, 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 { "10032420 55 17967522480932200193", "11007060 377 18334584585516371032", "11135926 11 18338513015881541965", "11488393 25 17629491786989887790", "11828532 37 17974293428551155743", "12107698 1 18335142033452564573", "12166972 35 17894636980429511892", "12422481 6 17561089106898488380", "13782708 43 17749391519784873307", "14040221 299 18188220870207728907", "14117953 113 18201143461066423055", "14279260 333 18261108539800484514", "14856354 85 18411422855943213679", "14955137 171 18413107285833152056", "15183329 4 15068340112248570464", "15297060 5 18059853909481072331", "16112460 7 18200604720798975016", "19311894 1 18269832193624755359", "22393880 68 18335414660659943981", "3178227 256 18336559295118841913", "3383291 50 18409729590877642370", "392239 28 18338247080286145551", "6669772 16 18046624779065964632", "7226269 152 18343295994303796524" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 72854, 10, -2 }, { 1416, 10, -2 }, { 375, 10, -2 }, { 193, 10, -2 }, { 881, 10, -2 }, { 1, 10, 0 }, { 24, 10, -2 }, { -165, 10, -2 }, { 192, 10, -2 }, { -296, 10, -2 }, { 11, 10, -2 }, { 1, 10, -2 }, { -98, 10, -2 }, { 4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1632007, 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 { 3864, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 270, 259, 302, 241, 203, 235, 248, 6, 234, 97, 207, 304, 309, 94, 112, 277, 193, 245, 186, 88, 231, 139, 182, 84, 166, 40, 36, 261, 192, 113, 128, 17, 38, 262, 284, 222, 86, 237, 157, 68, 227, 205, 25, 268, 155, 91, 315, 103, 295, 256, 76, 273, 71, 99, 177, 132, 303, 154, 242, 305, 32, 78, 195, 174, 221, 22, 98, 58, 255, 95, 280, 73, 266, 52, 163, 214, 278, 179, 216, 59, 293, 118, 191, 119, 183, 158, 57, 250, 312, 50, 246, 14, 239, 135, 276, 24, 215, 170, 320, 149, 275, 173, 314, 229, 271, 220, 111, 143, 279, 206, 137, 301, 66, 230, 307, 122, 172, 226, 115, 291, 189, 317, 138, 265, 80, 3, 18, 218, 109, 296, 90, 178, 127, 318, 210, 123, 308, 131, 285, 272, 267, 67, 120, 92, 199, 77, 243, 316, 204, 274, 134, 72, 240, 136, 96, 198, 282, 260, 311, 56, 85, 217, 286, 281, 124, 8, 287, 27, 79, 288, 102, 190, 180, 247, 257, 62, 208, 225, 13, 142, 223, 171, 219, 145, 151, 299, 209, 264, 165, 146, 60, 283, 47, 87, 249, 176, 269, 93, 39, 212, 300, 292, 26, 89, 168, 253, 133, 23, 213, 263, 42, 202, 7, 185, 54, 233, 310, 121, 153, 306, 65, 114, 53, 232, 74, 30, 224, 81, 107, 187, 34, 290, 297, 251, 33, 104, 244, 48, 258, 200, 252, 156, 51, 69, 61, 116, 289, 144, 20, 141, 238, 194, 161, 41, 35, 169, 110, 129, 313, 11, 148, 150, 44, 106, 294, 164, 49, 319, 2, 100, 162, 82, 19, 188, 175, 228, 130, 29, 15, 108, 126, 31, 12, 4, 105, 147, 117, 152, 45, 37, 254, 298, 196, 70, 197, 10, 83, 159, 160, 184, 125, 16, 1, 75, 64, 46, 201, 140, 55, 236, 63, 167, 21, 28, 101, 9, 211, 43, 181 } } } } }, 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 { "56", "1 -0.34", "10 -0.05", "11 -0.09", "12 0.18", "13 -0.18", "14 -0.24", "15 0.3", "16 0.05", "18 -0.07", "19 0.72", "2 -0.34", "20 -0.15", "21 -0.3", "22 -0.14", "23 0.57", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.09", "29 1.16", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 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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 21 } } }