PC-Compounds ::= { { id { id cid 70116096 }, 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, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79 }, element { cl, cl, o, o, o, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 29, 29, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 38, 38, 39, 39, 39 }, aid2 { 28, 31, 10, 20, 23, 30, 12, 14, 15, 16, 17, 21, 13, 19, 23, 30, 71, 72, 11, 13, 18, 12, 40, 41, 42, 43, 44, 45, 16, 46, 47, 17, 48, 49, 50, 51, 52, 53, 24, 25, 20, 54, 55, 56, 57, 22, 58, 59, 27, 30, 60, 26, 28, 61, 29, 62, 32, 63, 64, 65, 66, 67, 31, 31, 68, 33, 34, 35, 69, 36, 70, 37, 38, 37, 39, 73, 74, 75, 76, 77, 78, 79 }, order { single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 3, top 11, bottom 13, below 18, parity any, type tetrahedral }, tetrahedral { center 22, above 21, top 27, bottom 30, below 60, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79 }, conformers { { x { { 23945, 10, -4 }, { 28245, 10, -4 }, { 27551, 10, -4 }, { 40762, 10, -4 }, { -80352, 10, -4 }, { -12298, 10, -4 }, { -40157, 10, -4 }, { 38521, 10, -4 }, { -87638, 10, -4 }, { 25724, 10, -4 }, { 11829, 10, -4 }, { 754, 10, -4 }, { 37059, 10, -4 }, { -16295, 10, -4 }, { -22465, 10, -4 }, { -29994, 10, -4 }, { -36167, 10, -4 }, { 26348, 10, -4 }, { 40124, 10, -4 }, { 28625, 10, -4 }, { -53217, 10, -4 }, { -64719, 10, -4 }, { 39011, 10, -4 }, { 25066, 10, -4 }, { 28191, 10, -4 }, { 37202, 10, -4 }, { -64796, 10, -4 }, { 25626, 10, -4 }, { 28754, 10, -4 }, { -78157, 10, -4 }, { 2747, 10, -3 }, { 22695, 10, -4 }, { 13879, 10, -4 }, { 17994, 10, -4 }, { 361, 10, -4 }, { 4476, 10, -4 }, { -434, 10, -3 }, { -9066, 10, -4 }, { -551, 10, -4 }, { 10864, 10, -4 }, { 10652, 10, -4 }, { 1068, 10, -4 }, { 2165, 10, -4 }, { 35415, 10, -4 }, { 46706, 10, -4 }, { -16654, 10, -4 }, { -9156, 10, -4 }, { -19733, 10, -4 }, { -23141, 10, -4 }, { -32723, 10, -4 }, { -29317, 10, -4 }, { -35827, 10, -4 }, { -43331, 10, -4 }, { 49641, 10, -4 }, { 4068, 10, -3 }, { 30439, 10, -4 }, { 19142, 10, -4 }, { -54666, 10, -4 }, { -53838, 10, -4 }, { -63703, 10, -4 }, { 23635, 10, -4 }, { 29217, 10, -4 }, { 42216, 10, -4 }, { 42324, 10, -4 }, { -73405, 10, -4 }, { -55763, 10, -4 }, { -65491, 10, -4 }, { 30191, 10, -4 }, { 17196, 10, -4 }, { 24867, 10, -4 }, { -9699, 10, -3 }, { -85741, 10, -4 }, { -1488, 10, -3 }, { -9105, 10, -4 }, { -6209, 10, -4 }, { -19271, 10, -4 }, { -3955, 10, -4 }, { 7268, 10, -4 }, { -8891, 10, -4 } }, y { { -35328, 10, -4 }, { -61822, 10, -4 }, { -8799, 10, -4 }, { 37233, 10, -4 }, { 632, 10, -3 }, { -3932, 10, -4 }, { -5083, 10, -4 }, { 14216, 10, -4 }, { -385, 10, -3 }, { -7038, 10, -4 }, { -966, 10, -4 }, { -9988, 10, -4 }, { 2007, 10, -4 }, { -5901, 10, -4 }, { -9416, 10, -4 }, { 419, 10, -4 }, { -3106, 10, -4 }, { -20882, 10, -4 }, { 11754, 10, -4 }, { 3217, 10, -4 }, { 953, 10, -4 }, { -7737, 10, -4 }, { 27216, 10, -4 }, { -22014, 10, -4 }, { -32304, 10, -4 }, { 28815, 10, -4 }, { -21681, 10, -4 }, { -34569, 10, -4 }, { -44858, 10, -4 }, { -942, 10, -4 }, { -45991, 10, -4 }, { 3017, 10, -3 }, { 3597, 10, -3 }, { 25631, 10, -4 }, { 37233, 10, -4 }, { 26892, 10, -4 }, { 32693, 10, -4 }, { 43432, 10, -4 }, { 22034, 10, -4 }, { 8883, 10, -4 }, { 764, 10, -4 }, { -20119, 10, -4 }, { -11024, 10, -4 }, { 4079, 10, -4 }, { -3188, 10, -4 }, { -1659, 10, -3 }, { -1212, 10, -4 }, { -7271, 10, -4 }, { -20332, 10, -4 }, { -1705, 10, -4 }, { 11334, 10, -4 }, { 7583, 10, -4 }, { -7821, 10, -4 }, { 646, 10, -3 }, { 21113, 10, -4 }, { 348, 10, -4 }, { 8676, 10, -4 }, { 2022, 10, -4 }, { 1113, 10, -3 }, { -8881, 10, -4 }, { -13164, 10, -4 }, { -31883, 10, -4 }, { 3815, 10, -3 }, { 21012, 10, -4 }, { -27494, 10, -4 }, { -27305, 10, -4 }, { -21061, 10, -4 }, { -53658, 10, -4 }, { 39808, 10, -4 }, { 21087, 10, -4 }, { 42, 10, -4 }, { -9956, 10, -4 }, { 33658, 10, -4 }, { 5431, 10, -3 }, { 41021, 10, -4 }, { 39716, 10, -4 }, { 11668, 10, -4 }, { 22516, 10, -4 }, { 28185, 10, -4 } }, z { { 33987, 10, -4 }, { 1591, 10, -3 }, { -23992, 10, -4 }, { -14337, 10, -4 }, { 7355, 10, -4 }, { -9752, 10, -4 }, { -2114, 10, -4 }, { -12326, 10, -4 }, { -11888, 10, -4 }, { -9783, 10, -4 }, { -7021, 10, -4 }, { -12324, 10, -4 }, { -4327, 10, -4 }, { 4235, 10, -4 }, { -18812, 10, -4 }, { 6936, 10, -4 }, { -16102, 10, -4 }, { -3101, 10, -4 }, { -26601, 10, -4 }, { -31611, 10, -4 }, { 461, 10, -4 }, { -4876, 10, -4 }, { -7354, 10, -4 }, { 10742, 10, -4 }, { -10892, 10, -4 }, { 7529, 10, -4 }, { 1441, 10, -4 }, { 16795, 10, -4 }, { -4839, 10, -4 }, { -2311, 10, -4 }, { 9005, 10, -4 }, { 10966, 10, -4 }, { 1844, 10, -4 }, { 23289, 10, -4 }, { 5047, 10, -4 }, { 2649, 10, -3 }, { 1737, 10, -3 }, { -4707, 10, -4 }, { 39664, 10, -4 }, { -11722, 10, -4 }, { 3726, 10, -4 }, { -817, 10, -3 }, { -23159, 10, -4 }, { 6234, 10, -4 }, { -508, 10, -3 }, { 6752, 10, -4 }, { 11083, 10, -4 }, { -29216, 10, -4 }, { -17781, 10, -4 }, { 17346, 10, -4 }, { 5887, 10, -4 }, { -18617, 10, -4 }, { -22911, 10, -4 }, { -27853, 10, -4 }, { -32238, 10, -4 }, { -4202, 10, -3 }, { -31439, 10, -4 }, { 11305, 10, -4 }, { -3628, 10, -4 }, { -15735, 10, -4 }, { 16892, 10, -4 }, { -21691, 10, -4 }, { 10429, 10, -4 }, { 13197, 10, -4 }, { -2042, 10, -4 }, { -112, 10, -3 }, { 12358, 10, -4 }, { -1106, 10, -3 }, { -7747, 10, -4 }, { 30386, 10, -4 }, { -11303, 10, -4 }, { -1977, 10, -3 }, { 19867, 10, -4 }, { -3507, 10, -4 }, { -15003, 10, -4 }, { -3278, 10, -4 }, { 38782, 10, -4 }, { 47319, 10, -4 }, { 43213, 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 "042DE3000000000D" }, { 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 { 1012545, 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 { 55823, 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 { "10675989 125 18129103492398319504", "10721379 63 18409731737801504122", "11421498 54 18411985720097132182", "11534866 41 18042125513498472291", "131258 38 18118683206221442236", "131258 43 18126007053802884526", "13383668 262 18052239976923792443", "13533116 47 18188213113633448319", "13692115 27 17976819788006251574", "14068700 675 18047187453846411314", "15351339 4 17917438652202554809", "15439362 3 17836646697029766508", "15484559 13 18271532012967916006", "18681886 176 16845296089254952367", "19315092 285 17823691967183030250", "19319366 153 18338236067468026054", "21344244 78 18199453381895874714", "24893992 56 18268710683485121335", "376196 1 17199093775777324600", "4394409 98 16892855125692490413", "513532 50 16200154343239220609", "70251023 43 18058465222290588902", "86090 222 18053111906053484443", "9896288 288 16322307083161989521" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 76881, 10, -2 }, { 1384, 10, -2 }, { 73, 10, -1 }, { 306, 10, -2 }, { 4703, 10, -2 }, { 417, 10, -2 }, { 15, 10, -1 }, { 593, 10, -2 }, { -429, 10, -2 }, { -1154, 10, -2 }, { 449, 10, -2 }, { -309, 10, -2 }, { -6, 10, -1 }, { -275, 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 { 1598264, 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 { 4395, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 13, 23, 61, 113, 92, 99, 173, 153, 141, 104, 85, 175, 180, 48, 98, 73, 29, 46, 130, 112, 65, 87, 119, 168, 55, 169, 144, 64, 117, 136, 164, 171, 167, 44, 148, 37, 150, 89, 34, 30, 123, 47, 51, 133, 170, 172, 100, 107, 165, 111, 26, 152, 68, 163, 114, 109, 84, 118, 72, 71, 49, 177, 134, 95, 129, 125, 145, 127, 137, 142, 22, 70, 157, 80, 174, 93, 57, 75, 36, 27, 121, 91, 128, 40, 78, 96, 159, 77, 101, 116, 110, 147, 160, 54, 140, 105, 151, 32, 146, 131, 12, 90, 179, 176, 39, 94, 86, 76, 35, 31, 102, 28, 149, 63, 162, 79, 66, 178, 18, 126, 25, 108, 2, 120, 82, 103, 83, 106, 115, 62, 74, 155, 20, 11, 60, 41, 124, 52, 166, 158, 42, 67, 10, 59, 58, 156, 21, 138, 132, 19, 9, 53, 17, 14, 7, 161, 56, 33, 139, 45, 122, 24, 81, 38, 8, 135, 50, 69, 16, 3, 154, 88, 1, 4, 143, 15, 5, 6, 97, 43 } } } } }, 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 { "45", "1 -0.18", "10 0.42", "12 0.27", "13 0.3", "14 0.27", "15 0.27", "16 0.27", "17 0.27", "18 -0.14", "19 0.3", "2 -0.18", "20 0.28", "21 0.27", "22 0.06", "23 0.57", "24 -0.15", "25 -0.15", "26 0.2", "28 0.18", "29 -0.15", "3 -0.56", "30 0.57", "31 0.18", "32 -0.14", "33 -0.15", "34 -0.15", "35 -0.14", "36 -0.14", "37 -0.15", "38 0.14", "39 0.14", "4 -0.57", "5 -0.57", "6 -0.81", "61 0.15", "62 0.15", "68 0.15", "69 0.15", "7 -0.81", "70 0.15", "71 0.37", "72 0.37", "73 0.15", "8 -0.66", "9 -0.8" } }, { 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 { 124, 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 { "11", "1 27 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 cation", "1 9 donor", "6 18 24 25 28 29 31 rings", "6 3 8 10 13 19 20 rings", "6 32 33 34 35 36 37 rings", "6 6 7 14 15 16 17 rings" } } }, count { heavy-atom 39, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }