PC-Compounds ::= { { id { id cid 60216092 }, 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 }, element { 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 26, 26, 27, 27, 29, 29, 30, 30, 31 }, aid2 { 16, 25, 28, 14, 16, 46, 20, 24, 25, 25, 28, 57, 8, 9, 10, 32, 11, 33, 34, 12, 35, 36, 14, 37, 38, 13, 39, 40, 13, 41, 42, 43, 44, 15, 45, 17, 18, 19, 21, 47, 22, 48, 20, 49, 50, 51, 52, 23, 53, 23, 54, 55, 26, 27, 28, 29, 30, 56, 31, 58, 31, 59, 60 }, order { double, 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, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 14, above 4, top 10, bottom 15, below 45, parity any, 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 }, conformers { { x { { -15757, 10, -4 }, { 1348, 10, -3 }, { 41423, 10, -4 }, { -13932, 10, -4 }, { 18825, 10, -4 }, { 27367, 10, -4 }, { -4915, 10, -4 }, { 2213, 10, -4 }, { -7836, 10, -4 }, { -17795, 10, -4 }, { 14854, 10, -4 }, { 482, 10, -3 }, { 11926, 10, -4 }, { -22287, 10, -4 }, { -36875, 10, -4 }, { -11357, 10, -4 }, { -46755, 10, -4 }, { -4042, 10, -3 }, { -2393, 10, -4 }, { 10711, 10, -4 }, { -60183, 10, -4 }, { -53845, 10, -4 }, { -63727, 10, -4 }, { 25933, 10, -4 }, { 19429, 10, -4 }, { 33756, 10, -4 }, { 25364, 10, -4 }, { 34653, 10, -4 }, { 40815, 10, -4 }, { 32397, 10, -4 }, { 40112, 10, -4 }, { 1939, 10, -4 }, { -456, 10, -3 }, { 4898, 10, -4 }, { -12244, 10, -4 }, { -15169, 10, -4 }, { -25701, 10, -4 }, { -16406, 10, -4 }, { 22236, 10, -4 }, { 19311, 10, -4 }, { 2268, 10, -4 }, { 11622, 10, -4 }, { 21289, 10, -4 }, { 5683, 10, -4 }, { -21256, 10, -4 }, { -10207, 10, -4 }, { -44124, 10, -4 }, { -3297, 10, -3 }, { -768, 10, -4 }, { -8078, 10, -4 }, { 16541, 10, -4 }, { 8428, 10, -4 }, { -67877, 10, -4 }, { -56612, 10, -4 }, { -74181, 10, -4 }, { 19747, 10, -4 }, { 27848, 10, -4 }, { 4689, 10, -3 }, { 3187, 10, -3 }, { 45576, 10, -4 } }, y { { -17432, 10, -4 }, { -11329, 10, -4 }, { 15618, 10, -4 }, { -8576, 10, -4 }, { -182, 10, -2 }, { 1835, 10, -4 }, { 21303, 10, -4 }, { 2875, 10, -3 }, { 30751, 10, -4 }, { 14821, 10, -4 }, { 35768, 10, -4 }, { 37765, 10, -4 }, { 45084, 10, -4 }, { 3015, 10, -4 }, { -413, 10, -4 }, { -17911, 10, -4 }, { 5714, 10, -4 }, { -9701, 10, -4 }, { -29108, 10, -4 }, { -30301, 10, -4 }, { 2555, 10, -4 }, { -12862, 10, -4 }, { -6734, 10, -4 }, { -15552, 10, -4 }, { -9483, 10, -4 }, { -3993, 10, -4 }, { -24254, 10, -4 }, { 5416, 10, -4 }, { -1168, 10, -4 }, { -21453, 10, -4 }, { -9924, 10, -4 }, { 13471, 10, -4 }, { 3617, 10, -3 }, { 21727, 10, -4 }, { 25267, 10, -4 }, { 38336, 10, -4 }, { 22425, 10, -4 }, { 11227, 10, -4 }, { 28272, 10, -4 }, { 41487, 10, -4 }, { 44875, 10, -4 }, { 3037, 10, -3 }, { 49411, 10, -4 }, { 53422, 10, -4 }, { 5723, 10, -4 }, { -10064, 10, -4 }, { 12985, 10, -4 }, { -14518, 10, -4 }, { -28075, 10, -4 }, { -38411, 10, -4 }, { -38974, 10, -4 }, { -32213, 10, -4 }, { 7332, 10, -4 }, { -20065, 10, -4 }, { -9187, 10, -4 }, { -33534, 10, -4 }, { 8214, 10, -4 }, { 7795, 10, -4 }, { -28335, 10, -4 }, { -7765, 10, -4 } }, z { { 19187, 10, -4 }, { 30956, 10, -4 }, { 6656, 10, -4 }, { -2205, 10, -4 }, { 9337, 10, -4 }, { 18573, 10, -4 }, { -3825, 10, -4 }, { -15193, 10, -4 }, { 791, 10, -3 }, { -8867, 10, -4 }, { -10278, 10, -4 }, { 12785, 10, -4 }, { 1442, 10, -4 }, { -87, 10, -4 }, { -2343, 10, -4 }, { 7733, 10, -4 }, { 5363, 10, -4 }, { -12126, 10, -4 }, { 2686, 10, -4 }, { 10347, 10, -4 }, { 3285, 10, -4 }, { -14204, 10, -4 }, { -6499, 10, -4 }, { -2785, 10, -4 }, { 20299, 10, -4 }, { -3934, 10, -4 }, { -13801, 10, -4 }, { 736, 10, -3 }, { -15712, 10, -4 }, { -25553, 10, -4 }, { -26509, 10, -4 }, { -314, 10, -4 }, { -19613, 10, -4 }, { -23177, 10, -4 }, { 16305, 10, -4 }, { 4882, 10, -4 }, { -9405, 10, -4 }, { -19158, 10, -4 }, { -7261, 10, -4 }, { -18495, 10, -4 }, { 20724, 10, -4 }, { 17187, 10, -4 }, { 514, 10, -3 }, { -1996, 10, -4 }, { 10491, 10, -4 }, { -11538, 10, -4 }, { 13, 10, -1 }, { -18397, 10, -4 }, { -8073, 10, -4 }, { 3927, 10, -4 }, { 7052, 10, -4 }, { 20902, 10, -4 }, { 9279, 10, -4 }, { -21848, 10, -4 }, { -8124, 10, -4 }, { -13658, 10, -4 }, { 26471, 10, -4 }, { -16645, 10, -4 }, { -33942, 10, -4 }, { -35641, 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 "0396D31C00000001" }, { 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 { 693015, 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 { 45697, 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 { "10369192 42 16771511158708936698", "10498660 4 18264206915731423653", "11828532 37 18261682574558178851", "12156800 1 12695140861660922088", "12166972 35 17168133486833566386", "12788726 201 18264217902247503029", "13009979 54 17681823008611943042", "13140716 1 18044652246473115345", "1361 2 18201720690915398959", "14955137 171 18269858457860758635", "15003188 3 18412262869403387864", "15210252 30 18334304158057714188", "15324884 4 17911822459310402214", "15664445 248 18412824698613178376", "17492 54 17894925043806718708", "1813 80 18340762668242928573", "19319366 153 17385433345796506618", "20775438 99 17910656980826669487", "21860390 5 18342176725605017036", "23559900 14 17917991694383237847", "2818148 4 17835813992684362602", "35225 105 17690000037822179116", "394071 54 18341611555612731553", "437795 51 18043273390615213769", "484985 159 15833431752226244102", "5081480 168 17770539496663937342", "513532 50 18343862225728698518", "5265222 85 17037278739907783500", "70251023 43 18126855897357304919" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60541, 10, -2 }, { 1018, 10, -2 }, { 466, 10, -2 }, { 224, 10, -2 }, { 1519, 10, -2 }, { 514, 10, -2 }, { -24, 10, -2 }, { -406, 10, -2 }, { 406, 10, -2 }, { -276, 10, -2 }, { -9, 10, -2 }, { -231, 10, -2 }, { -105, 10, -2 }, { 42, 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 { 1291571, 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 { 3314, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 172, 183, 200, 36, 131, 313, 18, 260, 122, 236, 124, 273, 263, 136, 68, 175, 307, 234, 186, 8, 305, 102, 270, 286, 144, 89, 212, 322, 197, 299, 145, 188, 45, 220, 192, 171, 288, 150, 272, 215, 48, 53, 7, 54, 101, 100, 97, 85, 112, 180, 51, 289, 315, 166, 96, 92, 245, 250, 213, 309, 24, 119, 242, 31, 64, 324, 42, 99, 170, 5, 228, 331, 128, 94, 9, 246, 21, 127, 121, 80, 79, 35, 316, 233, 114, 251, 159, 2, 129, 229, 105, 181, 25, 158, 209, 198, 146, 208, 61, 214, 111, 116, 71, 107, 190, 139, 232, 34, 326, 306, 177, 56, 20, 308, 226, 293, 28, 23, 29, 329, 312, 67, 187, 167, 165, 164, 3, 66, 254, 70, 10, 314, 160, 152, 52, 224, 13, 191, 243, 310, 117, 82, 240, 4, 262, 104, 140, 11, 162, 43, 303, 78, 193, 257, 46, 138, 264, 301, 259, 298, 87, 321, 319, 84, 296, 295, 199, 44, 19, 109, 120, 17, 290, 63, 222, 189, 328, 282, 15, 206, 83, 284, 304, 149, 135, 332, 153, 156, 182, 218, 12, 294, 327, 91, 174, 255, 108, 163, 141, 265, 237, 317, 142, 90, 287, 6, 69, 77, 88, 323, 60, 115, 217, 38, 196, 207, 134, 106, 16, 266, 126, 281, 39, 95, 279, 275, 103, 75, 227, 244, 285, 32, 219, 297, 113, 247, 81, 130, 325, 302, 258, 268, 169, 62, 76, 49, 59, 22, 248, 210, 201, 161, 269, 239, 204, 143, 225, 202, 252, 194, 50, 185, 57, 318, 86, 211, 241, 223, 118, 132, 235, 154, 40, 133, 74, 37, 195, 216, 176, 274, 231, 27, 283, 278, 300, 256, 110, 148, 98, 203, 291, 47, 26, 123, 147, 125, 178, 151, 55, 267, 271, 184, 276, 41, 280, 311, 58, 72, 14, 205, 157, 249, 253, 73, 230, 292, 65, 320, 30, 261, 168, 238, 33, 155, 93, 137, 221, 277, 330, 179, 173 } } } } }, 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 { "35", "1 -0.57", "14 0.44", "15 -0.14", "16 0.57", "17 -0.15", "18 -0.15", "19 0.06", "2 -0.57", "20 0.3", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.12", "25 0.69", "26 0.09", "27 -0.15", "28 0.54", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "4 -0.73", "46 0.37", "47 0.15", "48 0.15", "5 -0.48", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.37", "58 0.15", "59 0.15", "6 -0.49", "60 0.15" } }, { 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 { 92, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 6 donor", "6 15 17 18 21 22 23 rings", "6 24 26 27 29 30 31 rings", "6 5 6 24 25 26 28 rings", "6 7 8 9 11 12 13 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }