PC-Compounds ::= { { id { id cid 70827800 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 16 }, aid2 { 4, 7, 9, 34, 10, 9, 12, 17, 6, 8, 11, 10, 18, 19, 8, 13, 20, 21, 22, 14, 15, 23, 24, 25, 26, 15, 29, 16, 27, 28, 30, 31, 32, 33 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 9, bottom 12, below 17, 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 }, conformers { { x { { 25541, 10, -4 }, { 35367, 10, -4 }, { -24269, 10, -4 }, { 26498, 10, -4 }, { -9739, 10, -4 }, { -23221, 10, -4 }, { 14288, 10, -4 }, { 1798, 10, -4 }, { 38681, 10, -4 }, { -29753, 10, -4 }, { -8785, 10, -4 }, { 27664, 10, -4 }, { 15242, 10, -4 }, { -43593, 10, -4 }, { 3705, 10, -4 }, { -49425, 10, -4 }, { 17592, 10, -4 }, { -2225, 10, -3 }, { -29955, 10, -4 }, { 1002, 10, -4 }, { 47154, 10, -4 }, { 41652, 10, -4 }, { -17701, 10, -4 }, { 28407, 10, -4 }, { 18987, 10, -4 }, { 36478, 10, -4 }, { -50178, 10, -4 }, { -42839, 10, -4 }, { 24944, 10, -4 }, { 4447, 10, -4 }, { -43046, 10, -4 }, { -59349, 10, -4 }, { -50392, 10, -4 }, { 43309, 10, -4 } }, y { { -719, 10, -4 }, { 7775, 10, -4 }, { 7216, 10, -4 }, { 12593, 10, -4 }, { -10132, 10, -4 }, { -4986, 10, -4 }, { -7721, 10, -4 }, { -2954, 10, -4 }, { 13391, 10, -4 }, { 4143, 10, -4 }, { -22079, 10, -4 }, { 22226, 10, -4 }, { -19668, 10, -4 }, { 9235, 10, -4 }, { -26847, 10, -4 }, { 18527, 10, -4 }, { 15265, 10, -4 }, { 536, 10, -4 }, { -13431, 10, -4 }, { 6305, 10, -4 }, { 7807, 10, -4 }, { 23785, 10, -4 }, { -27751, 10, -4 }, { 32593, 10, -4 }, { 21383, 10, -4 }, { 19914, 10, -4 }, { 584, 10, -4 }, { 14538, 10, -4 }, { -23426, 10, -4 }, { -36146, 10, -4 }, { 27308, 10, -4 }, { 21977, 10, -4 }, { 13446, 10, -4 }, { 8427, 10, -4 } }, z { { -758, 10, -3 }, { 19236, 10, -4 }, { 11191, 10, -4 }, { -2528, 10, -4 }, { -5312, 10, -4 }, { -9618, 10, -4 }, { -4488, 10, -4 }, { -8469, 10, -4 }, { 658, 10, -3 }, { 615, 10, -4 }, { 1826, 10, -4 }, { -14242, 10, -4 }, { 2652, 10, -4 }, { -3081, 10, -4 }, { 5806, 10, -4 }, { 7412, 10, -4 }, { 3327, 10, -4 }, { -19041, 10, -4 }, { -11506, 10, -4 }, { -14102, 10, -4 }, { 2468, 10, -4 }, { 8298, 10, -4 }, { 4362, 10, -4 }, { -10816, 10, -4 }, { -20863, 10, -4 }, { -20327, 10, -4 }, { -4379, 10, -4 }, { -12632, 10, -4 }, { 5785, 10, -4 }, { 11369, 10, -4 }, { 887, 10, -3 }, { 4355, 10, -4 }, { 17064, 10, -4 }, { 2481, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0438BF1800000001" }, { 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 { 375515, 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 { 30448, 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 { "10465860 228 18409730625404915702", "10498660 4 17346596366073466369", "10618630 7 8358260328196279021", "11221954 11 17342081947233852960", "11543360 7 15841546401283915021", "12202030 40 12614125714101034000", "122479 349 18411142475760500943", "12403259 327 16298113085606068713", "12633257 1 17167860872073707569", "12788726 201 17686343470117458154", "13583140 156 16081635772983066101", "13764800 53 18267314307395673602", "13965767 371 18041552637474754852", "14123255 52 18412265030135759157", "14787075 74 18197506327776901603", "15342168 16 18261402169333806309", "15775835 57 18343021077736988789", "1741750 31 18342737450839465311", "17834072 32 18264777729891997804", "1798214 55 18412829092222186905", "18186145 218 18411139104221788407", "193927 3 10953744357132037209", "19765921 60 18343580742119660435", "204376 136 18334018319425567471", "20510252 161 17832150789550770106", "21041028 32 17613713722037515470", "212916 134 18269820043108767536", "21524375 3 18411978095928717407", "21731228 192 18114176471141728402", "22854114 111 18336548209866195031", "23114952 82 13182724944916980731", "23382010 3 14907893911781543471", "23557571 272 16916219038837890758", "2838139 119 16772931744964977496", "474 4 18408325479846856797", "49207404 50 18042424515946047435", "5104073 3 18262808346453876945", "58807428 26 18187631514636511914", "6333272 397 18335145331781680695", "633830 44 18412267233211233695", "7364860 26 18199749141991788438", "84936 182 18272087132911178361" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 31166, 10, -2 }, { 795, 10, -2 }, { 268, 10, -2 }, { 124, 10, -2 }, { 569, 10, -2 }, { 94, 10, -2 }, { 23, 10, -2 }, { -739, 10, -2 }, { 198, 10, -2 }, { -73, 10, -2 }, { 16, 10, -2 }, { -7, 10, -1 }, { -45, 10, -2 }, { -71, 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 { 626868, 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 { 1838, 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, 209, 152, 118, 98, 199, 133, 6, 131, 184, 228, 139, 130, 203, 82, 181, 208, 156, 45, 169, 180, 126, 198, 28, 196, 211, 217, 84, 175, 86, 145, 83, 233, 67, 173, 226, 183, 164, 186, 155, 207, 129, 220, 193, 91, 76, 115, 30, 194, 21, 216, 172, 141, 63, 105, 202, 229, 68, 108, 142, 224, 74, 188, 116, 157, 109, 22, 171, 33, 151, 89, 218, 112, 144, 97, 124, 29, 102, 195, 78, 212, 210, 75, 65, 111, 57, 92, 70, 99, 234, 44, 134, 19, 205, 214, 107, 58, 160, 187, 189, 20, 5, 121, 81, 136, 41, 49, 227, 62, 27, 80, 213, 191, 221, 137, 12, 42, 14, 135, 138, 162, 16, 35, 7, 174, 110, 159, 72, 34, 146, 114, 48, 128, 167, 39, 170, 166, 9, 23, 161, 153, 197, 71, 8, 125, 79, 37, 103, 150, 64, 18, 96, 50, 51, 94, 43, 101, 122, 149, 185, 95, 73, 232, 223, 40, 77, 182, 87, 163, 190, 200, 201, 61, 100, 148, 147, 154, 119, 3, 106, 85, 90, 36, 140, 47, 215, 88, 69, 10, 113, 55, 53, 230, 222, 219, 204, 11, 54, 192, 31, 206, 15, 231, 46, 13, 120, 25, 127, 165, 123, 179, 176, 143, 93, 132, 2, 117, 59, 26, 158, 168, 56, 177, 4, 38, 24, 225, 17, 52, 178, 60, 66, 32, 104 } } } } }, 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 { "19", "1 -0.36", "10 0.45", "11 -0.15", "13 -0.15", "14 0.06", "15 -0.15", "2 -0.68", "20 0.15", "23 0.15", "29 0.15", "3 -0.57", "30 0.15", "34 0.4", "4 0.28", "5 -0.14", "6 0.2", "7 0.08", "8 -0.15", "9 0.28" } }, { 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 { 6, 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 16 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "6 5 7 8 11 13 15 rings" } } }, count { heavy-atom 16, 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 3 } } }