PC-Compounds ::= { { id { id cid 51626003 }, 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 }, element { o, 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 32, 32, 32, 33, 33, 33 }, aid2 { 22, 30, 24, 32, 31, 33, 10, 11, 12, 13, 14, 15, 8, 17, 21, 9, 17, 9, 13, 34, 35, 14, 36, 37, 16, 17, 38, 39, 40, 41, 42, 18, 43, 44, 19, 20, 45, 46, 47, 22, 48, 23, 49, 25, 50, 51, 24, 24, 52, 26, 27, 28, 53, 29, 54, 31, 55, 31, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 4, top 17, bottom 16, below 38, parity counterclockwise, 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, 63, 64, 65 }, conformers { { x { { -37385, 10, -4 }, { -58433, 10, -4 }, { 54664, 10, -4 }, { -1529, 10, -4 }, { 1349, 10, -3 }, { 3089, 10, -4 }, { -25, 10, -2 }, { 5066, 10, -4 }, { 1633, 10, -4 }, { 12389, 10, -4 }, { -3883, 10, -4 }, { -482, 10, -3 }, { 15859, 10, -4 }, { -426, 10, -4 }, { 16767, 10, -4 }, { -19188, 10, -4 }, { -1519, 10, -4 }, { 31354, 10, -4 }, { -21796, 10, -4 }, { -2975, 10, -3 }, { 5787, 10, -4 }, { -34966, 10, -4 }, { -4292, 10, -3 }, { -45528, 10, -4 }, { 18814, 10, -4 }, { 18917, 10, -4 }, { 30759, 10, -4 }, { 30965, 10, -4 }, { 42807, 10, -4 }, { -2603, 10, -3 }, { 4291, 10, -3 }, { -68639, 10, -4 }, { 5404, 10, -3 }, { 19319, 10, -4 }, { 14312, 10, -4 }, { -14416, 10, -4 }, { 2027, 10, -4 }, { 1666, 10, -4 }, { 26421, 10, -4 }, { 10024, 10, -4 }, { -7363, 10, -4 }, { -1893, 10, -4 }, { 10354, 10, -4 }, { 15114, 10, -4 }, { 34101, 10, -4 }, { 38017, 10, -4 }, { 33323, 10, -4 }, { -13227, 10, -4 }, { -279, 10, -2 }, { -2723, 10, -4 }, { 6019, 10, -4 }, { -50611, 10, -4 }, { 969, 10, -3 }, { 30889, 10, -4 }, { 30322, 10, -4 }, { 52083, 10, -4 }, { -20161, 10, -4 }, { -19948, 10, -4 }, { -29802, 10, -4 }, { -68431, 10, -4 }, { -78254, 10, -4 }, { -68243, 10, -4 }, { 64278, 10, -4 }, { 48243, 10, -4 }, { 50381, 10, -4 } }, y { { 18453, 10, -4 }, { 7808, 10, -4 }, { 18523, 10, -4 }, { -17827, 10, -4 }, { -39599, 10, -4 }, { 1399, 10, -3 }, { -498, 10, -3 }, { 15553, 10, -4 }, { 3917, 10, -4 }, { -20426, 10, -4 }, { -2216, 10, -3 }, { -3681, 10, -4 }, { -35253, 10, -4 }, { -3699, 10, -3 }, { -5375, 10, -3 }, { -577, 10, -4 }, { 1459, 10, -4 }, { -56423, 10, -4 }, { 7603, 10, -4 }, { -5912, 10, -4 }, { 24706, 10, -4 }, { 1045, 10, -3 }, { -3066, 10, -4 }, { 5115, 10, -4 }, { 23062, 10, -4 }, { 22839, 10, -4 }, { 21762, 10, -4 }, { 21316, 10, -4 }, { 2024, 10, -3 }, { 23496, 10, -4 }, { 20017, 10, -4 }, { 1963, 10, -4 }, { 18371, 10, -4 }, { -14339, 10, -4 }, { -18099, 10, -4 }, { -21115, 10, -4 }, { -16181, 10, -4 }, { 1788, 10, -4 }, { -36242, 10, -4 }, { -41283, 10, -4 }, { -43112, 10, -4 }, { -39664, 10, -4 }, { -60157, 10, -4 }, { -56633, 10, -4 }, { -66454, 10, -4 }, { -49314, 10, -4 }, { -56171, 10, -4 }, { 11449, 10, -4 }, { -12346, 10, -4 }, { 2542, 10, -3 }, { 34121, 10, -4 }, { -7565, 10, -4 }, { 23869, 10, -4 }, { 21999, 10, -4 }, { 2123, 10, -3 }, { 19248, 10, -4 }, { 15427, 10, -4 }, { 30041, 10, -4 }, { 29663, 10, -4 }, { -8976, 10, -4 }, { 516, 10, -3 }, { 5652, 10, -4 }, { 17101, 10, -4 }, { 9839, 10, -4 }, { 27902, 10, -4 } }, z { { 24019, 10, -4 }, { 931, 10, -3 }, { 1537, 10, -3 }, { -3626, 10, -4 }, { 8046, 10, -4 }, { -21706, 10, -4 }, { -30603, 10, -4 }, { -3487, 10, -3 }, { -40261, 10, -4 }, { -7508, 10, -4 }, { 102, 10, -2 }, { -5266, 10, -4 }, { -5773, 10, -4 }, { 11929, 10, -4 }, { 9671, 10, -4 }, { -1338, 10, -4 }, { -192, 10, -2 }, { 6369, 10, -4 }, { 9656, 10, -4 }, { -8723, 10, -4 }, { -12477, 10, -4 }, { 13262, 10, -4 }, { -5117, 10, -4 }, { 5876, 10, -4 }, { -505, 10, -3 }, { 8897, 10, -4 }, { -12135, 10, -4 }, { 15759, 10, -4 }, { -5273, 10, -4 }, { 31025, 10, -4 }, { 8673, 10, -4 }, { 124, 10, -3 }, { 29624, 10, -4 }, { -1528, 10, -4 }, { -18023, 10, -4 }, { 13019, 10, -4 }, { 17277, 10, -4 }, { 1677, 10, -4 }, { -8487, 10, -4 }, { -12863, 10, -4 }, { 6005, 10, -4 }, { 22465, 10, -4 }, { 3488, 10, -4 }, { 20126, 10, -4 }, { 982, 10, -3 }, { 11376, 10, -4 }, { -4392, 10, -4 }, { 15071, 10, -4 }, { -17285, 10, -4 }, { -5624, 10, -4 }, { -18104, 10, -4 }, { -113, 10, -2 }, { 14544, 10, -4 }, { -22996, 10, -4 }, { 26586, 10, -4 }, { -10844, 10, -4 }, { 35546, 10, -4 }, { 24686, 10, -4 }, { 3925, 10, -3 }, { 1766, 10, -4 }, { 5391, 10, -4 }, { -9066, 10, -4 }, { 33293, 10, -4 }, { 33307, 10, -4 }, { 33594, 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 "0313C01300000001" }, { 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 { 1028317, 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 { 50755, 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 { "10764073 3 16807267151994981805", "11552529 35 17471562704722038992", "11578080 2 18263640655060584341", "11582403 64 17775288304237259868", "12160290 23 17475556074950917199", "12633257 1 18189610717292368764", "12788726 201 17476923922680603342", "14739800 52 17846215527645052425", "15064986 96 18116692054829742785", "15775530 1 17171503395182570925", "17818456 19 17323803742947950174", "20567600 347 17917444145739701013", "20771845 38 17682073860592730618", "23419403 2 17899122833030079669", "23559900 14 17605015641007350075", "35225 105 17469076661138241553", "4616759 239 16312431720988349994", "5171179 24 17974840679733439109", "5385378 56 18410577267044626849", "5895379 119 16339789906453374889", "59554788 281 18268444584143313441", "9981440 41 17417543517485719309" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63163, 10, -2 }, { 1003, 10, -2 }, { 596, 10, -2 }, { 313, 10, -2 }, { 781, 10, -2 }, { 1264, 10, -2 }, { -175, 10, -2 }, { -748, 10, -2 }, { 692, 10, -2 }, { -849, 10, -2 }, { 279, 10, -2 }, { -75, 10, -2 }, { -231, 10, -2 }, { -74, 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 { 1338699, 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 { 3545, 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 { 1, 50, 138, 63, 162, 265, 251, 241, 137, 179, 70, 181, 211, 207, 4, 163, 71, 134, 246, 268, 234, 261, 175, 92, 123, 99, 149, 167, 245, 103, 192, 178, 244, 93, 96, 107, 89, 106, 7, 235, 196, 260, 249, 58, 140, 188, 161, 190, 210, 273, 84, 231, 199, 73, 164, 38, 72, 120, 166, 177, 198, 95, 142, 187, 115, 197, 141, 121, 16, 169, 212, 36, 254, 48, 184, 85, 200, 144, 186, 174, 47, 264, 202, 105, 232, 65, 61, 114, 117, 143, 69, 233, 165, 132, 37, 126, 133, 30, 262, 155, 157, 94, 185, 153, 201, 229, 236, 252, 62, 228, 255, 33, 248, 87, 152, 195, 127, 100, 147, 145, 242, 267, 66, 154, 108, 257, 25, 29, 218, 258, 19, 171, 52, 119, 225, 238, 217, 176, 221, 129, 15, 59, 40, 208, 102, 104, 67, 223, 122, 109, 76, 250, 224, 189, 205, 270, 139, 12, 90, 34, 180, 253, 243, 266, 97, 57, 74, 247, 263, 116, 156, 172, 82, 26, 43, 222, 214, 86, 18, 118, 168, 45, 272, 239, 159, 75, 110, 32, 227, 191, 6, 68, 237, 213, 160, 83, 55, 131, 230, 256, 148, 21, 203, 194, 27, 44, 151, 240, 41, 10, 170, 215, 46, 259, 158, 2, 128, 81, 39, 79, 135, 11, 219, 98, 209, 271, 64, 77, 42, 56, 101, 23, 22, 204, 113, 91, 216, 24, 49, 20, 78, 111, 124, 136, 146, 173, 60, 130, 13, 125, 53, 31, 183, 17, 269, 220, 51, 9, 80, 54, 88, 35, 5, 206, 112, 8, 150, 3, 14, 182, 193, 28, 226 } } } } }, 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 { "38", "1 -0.36", "10 0.27", "11 0.27", "12 0.59", "13 0.27", "14 0.27", "15 0.27", "16 -0.14", "17 0.01", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.4", "22 0.08", "23 -0.15", "24 0.08", "25 -0.14", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.28", "31 0.08", "32 0.28", "33 0.28", "4 -0.81", "48 0.15", "49 0.15", "5 -0.81", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 0.31", "7 -0.34", "8 -0.42" } }, { 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 { 102, 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 cation", "1 5 cation", "3 6 7 17 cation", "5 6 7 8 9 17 rings", "6 16 19 20 22 23 24 rings", "6 25 26 27 28 29 31 rings", "6 4 5 10 11 13 14 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }