PC-Compounds ::= { { id { id cid 71536950 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19 }, aid2 { 4, 11, 15, 20, 20, 5, 6, 21, 7, 22, 23, 8, 24, 25, 9, 26, 27, 10, 28, 29, 12, 30, 31, 32, 33, 34, 13, 14, 35, 36, 37, 15, 38, 17, 39, 16, 17, 18, 40, 19, 41, 20, 42 }, order { single, single, single, single, double, 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, single, single, double, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 21, 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 }, conformers { { x { { -14593, 10, -4 }, { 26813, 10, -4 }, { 46699, 10, -4 }, { -22153, 10, -4 }, { -34631, 10, -4 }, { -25459, 10, -4 }, { -31118, 10, -4 }, { -32902, 10, -4 }, { -43697, 10, -4 }, { -3518, 10, -3 }, { -1024, 10, -4 }, { -40296, 10, -4 }, { 6079, 10, -4 }, { 5707, 10, -4 }, { 19904, 10, -4 }, { 2678, 10, -3 }, { 19582, 10, -4 }, { 41203, 10, -4 }, { 47673, 10, -4 }, { 40615, 10, -4 }, { -16435, 10, -4 }, { -40965, 10, -4 }, { -40506, 10, -4 }, { -31236, 10, -4 }, { -16122, 10, -4 }, { -24553, 10, -4 }, { -25603, 10, -4 }, { -27246, 10, -4 }, { -42652, 10, -4 }, { -50377, 10, -4 }, { -49162, 10, -4 }, { -25659, 10, -4 }, { -40546, 10, -4 }, { -41114, 10, -4 }, { -33859, 10, -4 }, { -35122, 10, -4 }, { -49429, 10, -4 }, { 1051, 10, -4 }, { 18, 10, -3 }, { 24628, 10, -4 }, { 46594, 10, -4 }, { 58437, 10, -4 } }, y { { -2745, 10, -4 }, { 11104, 10, -4 }, { 17609, 10, -4 }, { -4951, 10, -4 }, { 3953, 10, -4 }, { -19921, 10, -4 }, { 18785, 10, -4 }, { -24502, 10, -4 }, { 27478, 10, -4 }, { -39524, 10, -4 }, { -4017, 10, -4 }, { 42166, 10, -4 }, { 4162, 10, -4 }, { -13524, 10, -4 }, { 2685, 10, -4 }, { -6734, 10, -4 }, { -14895, 10, -4 }, { -7734, 10, -4 }, { 278, 10, -4 }, { 10328, 10, -4 }, { -2202, 10, -4 }, { 909, 10, -4 }, { 2667, 10, -4 }, { -22785, 10, -4 }, { -2565, 10, -3 }, { 21958, 10, -4 }, { 20304, 10, -4 }, { -21443, 10, -4 }, { -19539, 10, -4 }, { 24235, 10, -4 }, { 26272, 10, -4 }, { -44922, 10, -4 }, { -42218, 10, -4 }, { -42895, 10, -4 }, { 45813, 10, -4 }, { 43757, 10, -4 }, { 48197, 10, -4 }, { 11736, 10, -4 }, { -19918, 10, -4 }, { -22356, 10, -4 }, { -15057, 10, -4 }, { -409, 10, -4 } }, z { { -10716, 10, -4 }, { 8961, 10, -4 }, { 1828, 10, -3 }, { 1215, 10, -4 }, { 767, 10, -4 }, { 2005, 10, -4 }, { -93, 10, -3 }, { 14557, 10, -4 }, { -1071, 10, -4 }, { 15126, 10, -4 }, { -9659, 10, -4 }, { -3036, 10, -4 }, { -897, 10, -4 }, { -17367, 10, -4 }, { 8, 10, -4 }, { -7598, 10, -4 }, { -16354, 10, -4 }, { -6151, 10, -4 }, { 2348, 10, -4 }, { 10513, 10, -4 }, { 1017, 10, -3 }, { -7662, 10, -4 }, { 9924, 10, -4 }, { -6886, 10, -4 }, { 1273, 10, -4 }, { 7262, 10, -4 }, { -10283, 10, -4 }, { 23436, 10, -4 }, { 15109, 10, -4 }, { -9135, 10, -4 }, { 8355, 10, -4 }, { 15044, 10, -4 }, { 24276, 10, -4 }, { 6568, 10, -4 }, { 5032, 10, -4 }, { -1255, 10, -3 }, { -3086, 10, -4 }, { 5044, 10, -4 }, { -24201, 10, -4 }, { -22442, 10, -4 }, { -12059, 10, -4 }, { 3483, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0443913600000001" }, { 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 { 510357, 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 { 30474, 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 { "10319926 262 18409442571192753954", "11552529 35 18187081814419789035", "11796584 16 18190471472084045862", "12403259 118 18339630252850001704", "12500047 106 18336271128556762159", "12507560 40 18271807951483874686", "12549972 3 18267602220528809203", "12633257 1 17676481740021984260", "12788726 201 17752233779471632139", "12892183 10 18336821009167502730", "12930653 34 18408320003537233867", "13583140 156 18272371983785294594", "13675066 3 18272654575621969582", "14178342 30 18187088355765867479", "14289901 80 18187937226081804002", "15806764 133 17844833475967563612", "15842332 3 17096674130152833207", "16988056 13 11229115854650472059", "17980427 26 17833254330305782725", "18186145 218 16916795136335012542", "20645477 56 18341901740783007837", "20645477 70 17131556033522567630", "21033648 29 17917416649364301768", "21065198 57 18410293601397276462", "21065199 12 18341051908193748650", "212916 134 18116153273205999717", "21304303 282 18116406217163324023", "22182313 1 18059588991597876660", "23557571 272 18411149025691155085", "23559900 14 18264780874224530422", "376196 1 17984132665817517621", "495365 180 17488163916655718996", "5104073 3 18413386545118454658", "56616090 46 18265899046930955477", "59124914 9 17620481212128079025", "59755656 520 18189332377804671607", "6049 1 18057632951854153735", "84936 182 17545326272649727545", "90127 26 18273495693495692916", "9981440 41 18130209489779302059" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39398, 10, -2 }, { 103, 10, -1 }, { 397, 10, -2 }, { 149, 10, -2 }, { 383, 10, -2 }, { 41, 10, -2 }, { 5, 10, -2 }, { 489, 10, -2 }, { 338, 10, -2 }, { -89, 10, -1 }, { 143, 10, -2 }, { 96, 10, -2 }, { -63, 10, -2 }, { 337, 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 { 809254, 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 { 2276, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 144, 15, 22, 68, 187, 200, 103, 197, 106, 95, 26, 171, 13, 87, 31, 248, 21, 19, 227, 132, 194, 201, 61, 241, 135, 51, 251, 120, 238, 137, 153, 66, 36, 69, 189, 159, 243, 185, 122, 58, 146, 67, 191, 40, 100, 177, 158, 141, 131, 92, 223, 195, 89, 226, 210, 233, 60, 232, 163, 237, 151, 168, 81, 2, 225, 109, 188, 71, 108, 179, 32, 99, 41, 10, 105, 180, 117, 220, 27, 55, 193, 7, 123, 110, 90, 70, 244, 143, 208, 206, 62, 205, 23, 152, 213, 202, 73, 16, 161, 74, 5, 235, 198, 181, 167, 224, 165, 30, 219, 236, 85, 113, 18, 127, 116, 217, 59, 65, 93, 128, 186, 6, 166, 63, 242, 86, 209, 240, 178, 121, 17, 126, 43, 44, 124, 12, 133, 96, 46, 119, 98, 75, 229, 54, 183, 4, 216, 215, 228, 246, 49, 102, 56, 182, 8, 80, 162, 79, 221, 3, 118, 11, 107, 84, 33, 142, 149, 9, 164, 218, 14, 39, 211, 52, 57, 130, 76, 50, 78, 148, 42, 77, 38, 35, 239, 97, 249, 196, 234, 136, 101, 172, 83, 45, 34, 20, 138, 160, 230, 156, 147, 214, 222, 48, 173, 29, 140, 24, 125, 250, 150, 25, 176, 145, 91, 114, 139, 104, 129, 155, 192, 199, 231, 207, 169, 174, 157, 47, 111, 37, 28, 115, 72, 88, 53, 212, 64, 82, 252, 170, 190, 112, 203, 134, 175, 184, 204, 154, 94, 247, 245 } } } } }, 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 { "18", "1 -0.36", "11 0.08", "13 -0.15", "14 -0.15", "15 0.08", "16 0.03", "17 -0.15", "18 -0.18", "19 -0.14", "2 -0.23", "20 0.71", "3 -0.57", "38 0.15", "39 0.15", "4 0.28", "40 0.15", "41 0.15", "42 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 { 7, 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 { "6", "1 1 acceptor", "1 10 hydrophobe", "1 12 hydrophobe", "1 3 acceptor", "6 11 13 14 15 16 17 rings", "6 2 15 16 18 19 20 rings" } } }, count { heavy-atom 20, 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 1 } } }