PC-Compounds ::= { { id { id cid 58946423 }, 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 }, element { s, s, s, o, o, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 18, 19, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27 }, aid2 { 14, 18, 27, 28, 26, 40, 16, 20, 26, 20, 21, 11, 41, 14, 16, 17, 15, 21, 33, 23, 25, 28, 28, 42, 43, 15, 29, 16, 30, 19, 20, 19, 31, 32, 22, 23, 24, 34, 25, 35, 36, 27, 37, 38, 39 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 14, above 1, top 9, bottom 15, below 29, parity any, type tetrahedral }, tetrahedral { center 15, above 10, top 14, bottom 16, below 30, parity any, type tetrahedral }, planar { left 11, ltop -1, lbottom 8, right 23, rtop 25, rbottom 21, 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 }, conformers { { x { { 13061, 10, -4 }, { -53452, 10, -4 }, { 30459, 10, -4 }, { 13572, 10, -4 }, { 32448, 10, -4 }, { 49348, 10, -4 }, { -25988, 10, -4 }, { -39491, 10, -4 }, { 17692, 10, -4 }, { -13713, 10, -4 }, { -44785, 10, -4 }, { -3357, 10, -3 }, { -3386, 10, -3 }, { 6924, 10, -4 }, { -468, 10, -4 }, { 11031, 10, -4 }, { 29927, 10, -4 }, { 25811, 10, -4 }, { 33974, 10, -4 }, { 38588, 10, -4 }, { -25044, 10, -4 }, { 46573, 10, -4 }, { -37517, 10, -4 }, { 51717, 10, -4 }, { -41359, 10, -4 }, { 39656, 10, -4 }, { -52548, 10, -4 }, { -38985, 10, -4 }, { 2232, 10, -4 }, { -366, 10, -4 }, { 32314, 10, -4 }, { 20945, 10, -4 }, { -14838, 10, -4 }, { 51999, 10, -4 }, { 6125, 10, -3 }, { 46773, 10, -4 }, { 41282, 10, -4 }, { 49304, 10, -4 }, { -60047, 10, -4 }, { 39489, 10, -4 }, { -4593, 10, -3 }, { -38359, 10, -4 }, { -25331, 10, -4 } }, y { { -25449, 10, -4 }, { 26532, 10, -4 }, { 38066, 10, -4 }, { -5733, 10, -4 }, { 14936, 10, -4 }, { -883, 10, -4 }, { -22875, 10, -4 }, { -24029, 10, -4 }, { -7435, 10, -4 }, { -10386, 10, -4 }, { -12113, 10, -4 }, { 10353, 10, -4 }, { 29046, 10, -4 }, { -11942, 10, -4 }, { -15997, 10, -4 }, { -859, 10, -3 }, { -3616, 10, -4 }, { -15043, 10, -4 }, { -657, 10, -3 }, { 3421, 10, -4 }, { -14468, 10, -4 }, { -2293, 10, -4 }, { -7287, 10, -4 }, { 9782, 10, -4 }, { 5339, 10, -4 }, { 23012, 10, -4 }, { 12725, 10, -4 }, { 21497, 10, -4 }, { -3702, 10, -4 }, { -26735, 10, -4 }, { -21946, 10, -4 }, { -8512, 10, -4 }, { -32, 10, -2 }, { -945, 10, -3 }, { 12354, 10, -4 }, { 17626, 10, -4 }, { 1732, 10, -3 }, { 25899, 10, -4 }, { 10842, 10, -4 }, { 43084, 10, -4 }, { -26253, 10, -4 }, { 37599, 10, -4 }, { 26426, 10, -4 } }, z { { 17183, 10, -4 }, { 7499, 10, -4 }, { -23987, 10, -4 }, { -24922, 10, -4 }, { -10468, 10, -4 }, { -1054, 10, -3 }, { 6968, 10, -4 }, { -2092, 10, -3 }, { -1757, 10, -4 }, { -8664, 10, -4 }, { -15894, 10, -4 }, { 10844, 10, -4 }, { 25314, 10, -4 }, { 6878, 10, -4 }, { -6057, 10, -4 }, { -13454, 10, -4 }, { 2775, 10, -4 }, { 25112, 10, -4 }, { 15369, 10, -4 }, { -6842, 10, -4 }, { -1832, 10, -4 }, { 21162, 10, -4 }, { -6271, 10, -4 }, { 19184, 10, -4 }, { 599, 10, -4 }, { -19881, 10, -4 }, { -2635, 10, -4 }, { 15235, 10, -4 }, { 12394, 10, -4 }, { -8373, 10, -4 }, { 306, 10, -2 }, { 32446, 10, -4 }, { -1578, 10, -3 }, { 27271, 10, -4 }, { 23704, 10, -4 }, { 13579, 10, -4 }, { -29091, 10, -4 }, { -15586, 10, -4 }, { -10189, 10, -4 }, { -32539, 10, -4 }, { -27855, 10, -4 }, { 28406, 10, -4 }, { 30146, 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 "0383737700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 696925, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 61156, 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 { "10498660 4 17560796606972785483", "10615611 76 18336558161216158297", "10670039 82 18131075870287020857", "11135609 149 13972302838237653820", "11796584 16 10953730114687817071", "12390115 104 17098922730743130732", "12633257 1 18040147418458353852", "12788726 201 17903918108124453122", "13140716 1 16734092630869869330", "13257819 101 16557889256709682672", "13583140 156 17603884290206961745", "14251757 17 16486978375341104664", "14251764 38 18130215081463153929", "14739800 52 18198605826303602544", "14747281 78 15481566183314100545", "14950920 106 16877952620030435137", "15238133 3 18410568462140091480", "15475509 8 18262530195882417542", "15475509 84 17242721001487793268", "20511986 3 18264751200300529377", "20642791 268 18188195581592282778", "20739085 24 18116141178641716498", "21033648 29 16701720727034286411", "21033650 10 18060149768482715586", "22122407 14 17749668485674021877", "22393880 68 16415471632486901055", "235170 7 15985105232038717525", "23557571 272 17847062203480919135", "23559900 14 17916030061901103423", "23569943 247 17536281801611628626", "341906 21 18201432562949586435", "38570 142 18043277745585614180", "46194498 28 16127519557209534352", "474 4 18259992577819508985", "5104073 3 17168140199666730722", "57307002 182 18113910346958499705", "5895379 119 18202014213275530172", "633830 44 18261401069648234982", "7808743 9 17917418801295638051", "9849439 229 17841715111147929233", "9981440 41 18343580720925009691" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53352, 10, -2 }, { 1269, 10, -2 }, { 357, 10, -2 }, { 267, 10, -2 }, { 693, 10, -2 }, { 311, 10, -2 }, { -6, 10, -1 }, { 647, 10, -2 }, { -361, 10, -2 }, { -173, 10, -2 }, { 44, 10, -2 }, { 46, 10, -2 }, { 47, 10, -2 }, { -524, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1099206, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3104, 10, -1 } } } } }, 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, 106, 167, 129, 31, 9, 131, 100, 34, 182, 95, 41, 181, 42, 30, 155, 52, 68, 158, 39, 81, 124, 102, 96, 143, 148, 128, 119, 87, 73, 135, 79, 160, 139, 154, 65, 153, 10, 66, 132, 45, 64, 162, 177, 110, 78, 146, 151, 169, 44, 111, 122, 179, 21, 62, 33, 141, 138, 149, 76, 175, 90, 86, 164, 103, 114, 27, 156, 105, 176, 23, 150, 88, 48, 37, 183, 5, 67, 75, 107, 171, 170, 80, 54, 115, 113, 28, 55, 108, 174, 109, 112, 63, 36, 165, 32, 20, 180, 12, 157, 134, 29, 142, 136, 56, 6, 83, 99, 61, 144, 2, 152, 57, 172, 123, 69, 91, 166, 137, 84, 117, 89, 8, 35, 25, 17, 71, 159, 40, 161, 59, 47, 121, 94, 51, 120, 19, 118, 43, 74, 125, 178, 11, 4, 38, 72, 101, 97, 3, 92, 147, 145, 82, 140, 60, 93, 85, 14, 126, 7, 98, 50, 24, 163, 16, 168, 127, 70, 46, 133, 22, 49, 104, 26, 130, 58, 173, 77, 53, 15, 13, 116, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.45", "10 -0.65", "11 -0.51", "12 -0.57", "13 -0.88", "14 0.44", "15 0.28", "16 0.58", "17 0.12", "18 0.37", "19 -0.14", "2 -0.08", "20 0.71", "21 0.63", "22 -0.15", "23 0.54", "24 -0.3", "25 0.14", "26 0.51", "27 -0.11", "28 0.46", "3 -0.41", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "39 0.15", "4 -0.57", "40 0.18", "41 0.4", "42 0.4", "43 0.4", "5 -0.43", "6 -0.57", "7 -0.57", "8 -0.34", "9 -0.39" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 86, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 10 donor", "1 11 acceptor", "1 13 donor", "1 24 hydrophobe", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 anion", "3 12 13 28 cation", "4 9 14 15 16 rings", "5 2 12 25 27 28 rings", "6 1 9 14 17 18 19 rings" } } }, count { heavy-atom 28, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 28 } } }