PC-Compounds ::= { { id { id cid 58785629 }, 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, 66 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 9, 12, 11, 22, 30, 7, 9, 11, 9, 13, 23, 28, 29, 8, 36, 37, 10, 38, 39, 15, 16, 12, 14, 20, 21, 40, 17, 41, 18, 42, 19, 43, 24, 25, 22, 44, 22, 45, 46, 47, 48, 49, 50, 51, 26, 27, 26, 52, 27, 53, 54, 55, 56, 57, 58, 59, 60, 61, 31, 32, 33, 62, 34, 63, 35, 64, 35, 65, 66 }, order { single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 12, ltop 1, lbottom 11, right 14, rtop 41, rbottom 17, parity opposite, type planar } }, 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, 66 }, conformers { { x { { 38032, 10, -4 }, { 7387, 10, -4 }, { -24146, 10, -4 }, { 29894, 10, -4 }, { 52746, 10, -4 }, { -38311, 10, -4 }, { 29961, 10, -4 }, { 26957, 10, -4 }, { 4082, 10, -3 }, { 13334, 10, -4 }, { 18918, 10, -4 }, { 24472, 10, -4 }, { 62589, 10, -4 }, { 17202, 10, -4 }, { 2261, 10, -4 }, { 1181, 10, -3 }, { 2779, 10, -4 }, { -10333, 10, -4 }, { -783, 10, -4 }, { 62816, 10, -4 }, { 76167, 10, -4 }, { -11856, 10, -4 }, { -24513, 10, -4 }, { -6502, 10, -4 }, { -1589, 10, -4 }, { -20147, 10, -4 }, { -15234, 10, -4 }, { -48037, 10, -4 }, { -4295, 10, -3 }, { -34846, 10, -4 }, { -33617, 10, -4 }, { -46853, 10, -4 }, { -44394, 10, -4 }, { -57631, 10, -4 }, { -56401, 10, -4 }, { 3979, 10, -3 }, { 22475, 10, -4 }, { 27697, 10, -4 }, { 34603, 10, -4 }, { 60511, 10, -4 }, { 21991, 10, -4 }, { 333, 10, -3 }, { 20354, 10, -4 }, { -18738, 10, -4 }, { -1909, 10, -4 }, { 53117, 10, -4 }, { 70338, 10, -4 }, { 65176, 10, -4 }, { 75827, 10, -4 }, { 83853, 10, -4 }, { 79276, 10, -4 }, { -3242, 10, -4 }, { 5532, 10, -4 }, { -2696, 10, -3 }, { -18124, 10, -4 }, { -58303, 10, -4 }, { -47006, 10, -4 }, { -471, 10, -2 }, { -53881, 10, -4 }, { -39966, 10, -4 }, { -39157, 10, -4 }, { -24441, 10, -4 }, { -47864, 10, -4 }, { -43446, 10, -4 }, { -66981, 10, -4 }, { -64795, 10, -4 } }, y { { -13413, 10, -4 }, { -3599, 10, -4 }, { 27059, 10, -4 }, { 2971, 10, -4 }, { 274, 10, -3 }, { -33325, 10, -4 }, { 14787, 10, -4 }, { 27563, 10, -4 }, { -2136, 10, -4 }, { 27431, 10, -4 }, { -4676, 10, -4 }, { -15022, 10, -4 }, { -465, 10, -3 }, { -2493, 10, -3 }, { 32312, 10, -4 }, { 22426, 10, -4 }, { -27112, 10, -4 }, { 32191, 10, -4 }, { 22305, 10, -4 }, { 862, 10, -4 }, { -3414, 10, -4 }, { 27187, 10, -4 }, { -31238, 10, -4 }, { -21446, 10, -4 }, { -34838, 10, -4 }, { -2351, 10, -3 }, { -36902, 10, -4 }, { -2742, 10, -3 }, { -41339, 10, -4 }, { 22641, 10, -4 }, { 11092, 10, -4 }, { 29739, 10, -4 }, { 6639, 10, -4 }, { 25288, 10, -4 }, { 13737, 10, -4 }, { 15685, 10, -4 }, { 13379, 10, -4 }, { 36196, 10, -4 }, { 29139, 10, -4 }, { -15419, 10, -4 }, { -32249, 10, -4 }, { 36258, 10, -4 }, { 18637, 10, -4 }, { 36263, 10, -4 }, { 18385, 10, -4 }, { -376, 10, -4 }, { -429, 10, -3 }, { 11563, 10, -4 }, { -7499, 10, -4 }, { -8844, 10, -4 }, { 7064, 10, -4 }, { -15389, 10, -4 }, { -39312, 10, -4 }, { -18903, 10, -4 }, { -42981, 10, -4 }, { -29526, 10, -4 }, { -31515, 10, -4 }, { -16531, 10, -4 }, { -42079, 10, -4 }, { -36907, 10, -4 }, { -51599, 10, -4 }, { 5275, 10, -4 }, { 38742, 10, -4 }, { -2369, 10, -4 }, { 30813, 10, -4 }, { 10264, 10, -4 } }, z { { -408, 10, -3 }, { 10727, 10, -4 }, { -13991, 10, -4 }, { 9699, 10, -4 }, { 3715, 10, -4 }, { 1238, 10, -4 }, { 18126, 10, -4 }, { 10327, 10, -4 }, { 3266, 10, -4 }, { 3838, 10, -4 }, { 7029, 10, -4 }, { -1775, 10, -4 }, { -4075, 10, -4 }, { -6983, 10, -4 }, { 10777, 10, -4 }, { -9093, 10, -4 }, { -4848, 10, -4 }, { 4784, 10, -4 }, { -15086, 10, -4 }, { -18253, 10, -4 }, { 2674, 10, -4 }, { -8147, 10, -4 }, { -804, 10, -4 }, { -13585, 10, -4 }, { 5914, 10, -4 }, { -11565, 10, -4 }, { 7935, 10, -4 }, { -7741, 10, -4 }, { 12389, 10, -4 }, { -6389, 10, -4 }, { 1335, 10, -4 }, { -646, 10, -3 }, { 899, 10, -3 }, { 1196, 10, -4 }, { 892, 10, -3 }, { 22879, 10, -4 }, { 26014, 10, -4 }, { 17058, 10, -4 }, { 2607, 10, -4 }, { -4477, 10, -4 }, { -13443, 10, -4 }, { 20846, 10, -4 }, { -14639, 10, -4 }, { 10341, 10, -4 }, { -25157, 10, -4 }, { -23184, 10, -4 }, { -24318, 10, -4 }, { -18303, 10, -4 }, { 12833, 10, -4 }, { -2924, 10, -4 }, { 3448, 10, -4 }, { -22007, 10, -4 }, { 12807, 10, -4 }, { -18649, 10, -4 }, { 16451, 10, -4 }, { -454, 10, -3 }, { -17852, 10, -4 }, { -8146, 10, -4 }, { 12569, 10, -4 }, { 21955, 10, -4 }, { 11745, 10, -4 }, { 1437, 10, -4 }, { -12457, 10, -4 }, { 14984, 10, -4 }, { 1141, 10, -4 }, { 14872, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0380FF5D00000001" }, { 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 { 1105914, 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 { 40597, 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 { "10290309 65 18046344133017630295", "10316853 100 18337956693278669541", "10864689 126 18124037827685415109", "1100329 8 18411699893849123668", "11513181 2 17770781522518885508", "11578080 2 17559375042071291472", "12156800 1 18194711287034241326", "12422481 6 18196390302205718507", "12522641 33 18263353700280591221", "12788726 201 18261384577469911450", "13122387 1 18338789040502191823", "13140716 1 18411694417696944305", "13402501 40 18338237046625467665", "1361 2 18265326210981163985", "15264996 154 17033616249194630751", "15297060 5 18059579057639526211", "15968369 153 18056467576802549717", "15975801 100 17823124653595213109", "17852330 162 18267045937856848182", "20764821 26 18337660958662246535", "21133410 38 18202282533621779939", "21133410 62 18116418251677362493", "21133410 90 17274821406573960801", "21796203 349 17900862423919464777", "373842 8 18193278718769775763", "392239 28 18051975810237204431", "4058900 60 18050567335510383189", "463206 1 18411980256882991825", "469060 322 17313372444396201702", "508706 21 18411131472386734363", "5171179 24 17985819556950986016", "5265222 85 18408606946160650628", "552612 73 18056751251699743912", "653340 110 18053652857416952801" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 68773, 10, -2 }, { 1335, 10, -2 }, { 603, 10, -2 }, { 139, 10, -2 }, { 1197, 10, -2 }, { 256, 10, -2 }, { 11, 10, -2 }, { -74, 10, -2 }, { 15, 10, -2 }, { -798, 10, -2 }, { -36, 10, -2 }, { 37, 10, -2 }, { -25, 10, -2 }, { 127, 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 { 1484726, 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 { 378, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 70, 69, 123, 86, 13, 180, 135, 61, 89, 185, 64, 36, 58, 184, 72, 162, 122, 9, 71, 121, 98, 160, 183, 52, 139, 148, 131, 130, 29, 57, 81, 16, 59, 161, 181, 126, 17, 150, 73, 169, 103, 106, 164, 166, 56, 176, 137, 3, 42, 178, 6, 104, 76, 88, 120, 129, 158, 96, 65, 168, 35, 28, 153, 115, 4, 136, 188, 189, 14, 119, 147, 182, 171, 175, 77, 40, 173, 167, 84, 111, 140, 156, 75, 152, 45, 155, 102, 30, 113, 27, 22, 31, 118, 51, 142, 114, 43, 87, 26, 117, 67, 179, 100, 5, 134, 53, 144, 83, 91, 90, 33, 82, 20, 97, 99, 177, 133, 154, 132, 49, 93, 108, 78, 138, 146, 32, 170, 48, 74, 127, 116, 47, 60, 94, 165, 63, 186, 109, 174, 124, 151, 46, 187, 18, 159, 54, 190, 112, 55, 38, 105, 107, 37, 101, 39, 149, 92, 34, 95, 68, 21, 157, 125, 12, 2, 10, 143, 66, 110, 80, 8, 172, 24, 145, 15, 25, 11, 41, 163, 79, 23, 141, 44, 19, 50, 128, 62, 7, 85 } } } } }, 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 { "47", "1 -0.23", "10 -0.14", "11 0.62", "12 0.09", "13 0.25", "14 -0.18", "15 -0.15", "16 -0.15", "17 0.03", "18 -0.15", "19 -0.15", "2 -0.57", "22 0.08", "23 0.1", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.37", "29 0.37", "3 -0.17", "30 0.08", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "4 -0.42", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.7", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.84", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 0.3", "8 0.14", "9 0.66" } }, { 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 { 84, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 6 cation", "3 13 20 21 hydrophobe", "5 1 4 9 11 12 rings", "6 10 15 16 18 19 22 rings", "6 17 23 24 25 26 27 rings", "6 30 31 32 33 34 35 rings" } } }, count { heavy-atom 35, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }