PC-Compounds ::= { { id { id cid 10251906 }, 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 }, element { i, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 17, 11, 21, 13, 22, 14, 23, 7, 9, 30, 7, 8, 24, 25, 26, 27, 11, 12, 10, 28, 29, 14, 16, 15, 13, 31, 17, 18, 17, 32, 19, 33, 20, 34, 20, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 67887, 10, -4 }, { 20143, 10, -4 }, { 49363, 10, -4 }, { -42178, 10, -4 }, { -15942, 10, -4 }, { 7454, 10, -4 }, { -2215, 10, -4 }, { 21753, 10, -4 }, { -25138, 10, -4 }, { -39371, 10, -4 }, { 27344, 10, -4 }, { 29122, 10, -4 }, { 42365, 10, -4 }, { -47271, 10, -4 }, { 40587, 10, -4 }, { -44747, 10, -4 }, { 48098, 10, -4 }, { -60549, 10, -4 }, { -58026, 10, -4 }, { -65927, 10, -4 }, { 26784, 10, -4 }, { 56561, 10, -4 }, { -36097, 10, -4 }, { 6461, 10, -4 }, { 4835, 10, -4 }, { -1237, 10, -4 }, { 518, 10, -4 }, { -22512, 10, -4 }, { -24038, 10, -4 }, { -16777, 10, -4 }, { 24674, 10, -4 }, { 45494, 10, -4 }, { -38703, 10, -4 }, { -66765, 10, -4 }, { -62212, 10, -4 }, { -76265, 10, -4 }, { 35222, 10, -4 }, { 19579, 10, -4 }, { 29658, 10, -4 }, { 49619, 10, -4 }, { 62111, 10, -4 }, { 63653, 10, -4 }, { -43683, 10, -4 }, { -3139, 10, -3 }, { -28465, 10, -4 } }, y { { 3198, 10, -4 }, { 236, 10, -2 }, { -22672, 10, -4 }, { 17652, 10, -4 }, { -3833, 10, -4 }, { -1403, 10, -4 }, { -2556, 10, -4 }, { -297, 10, -4 }, { -4924, 10, -4 }, { -6151, 10, -4 }, { 12157, 10, -4 }, { -11926, 10, -4 }, { -1108, 10, -3 }, { 5197, 10, -4 }, { 13003, 10, -4 }, { -18827, 10, -4 }, { 1384, 10, -4 }, { 3871, 10, -4 }, { -20151, 10, -4 }, { -8803, 10, -4 }, { 35906, 10, -4 }, { -2751, 10, -3 }, { 24167, 10, -4 }, { -10165, 10, -4 }, { 7206, 10, -4 }, { 6344, 10, -4 }, { -1124, 10, -3 }, { -1366, 10, -3 }, { 3737, 10, -4 }, { -12118, 10, -4 }, { -21655, 10, -4 }, { 22447, 10, -4 }, { -27756, 10, -4 }, { 12668, 10, -4 }, { -30019, 10, -4 }, { -9835, 10, -4 }, { 37587, 10, -4 }, { 43939, 10, -4 }, { 3664, 10, -3 }, { -32172, 10, -4 }, { -19535, 10, -4 }, { -35092, 10, -4 }, { 29955, 10, -4 }, { 17105, 10, -4 }, { 31028, 10, -4 } }, z { { 10283, 10, -4 }, { -3946, 10, -4 }, { 291, 10, -3 }, { 5081, 10, -4 }, { -2223, 10, -4 }, { -9389, 10, -4 }, { 2403, 10, -4 }, { -4733, 10, -4 }, { 9108, 10, -4 }, { 4764, 10, -4 }, { -2257, 10, -4 }, { -3002, 10, -4 }, { 1297, 10, -4 }, { 2939, 10, -4 }, { 204, 10, -3 }, { 2526, 10, -4 }, { 3818, 10, -4 }, { -1123, 10, -4 }, { -1535, 10, -4 }, { -336, 10, -3 }, { -1141, 10, -4 }, { -8406, 10, -4 }, { -6052, 10, -4 }, { -15943, 10, -4 }, { -15677, 10, -4 }, { 8748, 10, -4 }, { 8535, 10, -4 }, { 1523, 10, -3 }, { 15759, 10, -4 }, { -8114, 10, -4 }, { -493, 10, -3 }, { 4132, 10, -4 }, { 3888, 10, -4 }, { -2561, 10, -4 }, { -3283, 10, -4 }, { -6523, 10, -4 }, { -7919, 10, -4 }, { -3015, 10, -4 }, { 9404, 10, -4 }, { -15468, 10, -4 }, { -13443, 10, -4 }, { -4975, 10, -4 }, { -11407, 10, -4 }, { -1296, 10, -3 }, { -2279, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "009C6E8200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 864358, 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 { 40596, 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 { "10 15 18272361023587554680", "10595046 47 18341051942795846165", "11089746 13 18114177562231836929", "11724838 91 18059850714109929902", "12107183 9 17831857945953506419", "12166972 35 18202567271792480304", "12236239 1 18060420200819089131", "12403260 363 18413111658500307953", "12516196 113 18409729543685034738", "12596602 18 18131069312135704498", "12645989 146 18411140216713477927", "13073987 5 18343865493728935778", "13167823 11 18410855481999150347", "13533116 47 18336549416588468295", "13911852 28 18265615369195944414", "14251764 18 18186517731069475832", "14341114 176 18410016524361588345", "14849402 71 18263645241969793444", "15183329 4 18260269624827596434", "17844677 252 18412551998259486473", "17857418 61 18334856125837710307", "19489759 90 18333168375805332067", "20028762 73 18272651221190228054", "21315763 129 18410011039793911345", "21315764 268 18408600388082666965", "22224240 67 18338509842375256090", "23402539 116 18335699468968736383", "23559900 14 18410289242279680497", "351380 180 18408604781818067905", "4073 2 17969225697073045042", "4214541 1 18410013217658672641", "5104073 3 18272377455583809667", "59755656 215 17822006480587997027", "67856867 119 18341049739193027129", "7495541 125 17703788163011085947", "9971528 1 17822012051096861077" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46268, 10, -2 }, { 1914, 10, -2 }, { 292, 10, -2 }, { 88, 10, -2 }, { 792, 10, -2 }, { 131, 10, -2 }, { -5, 10, -2 }, { -615, 10, -2 }, { -223, 10, -2 }, { -196, 10, -2 }, { 55, 10, -2 }, { -51, 10, -2 }, { -6, 10, -2 }, { 71, 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 { 942924, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2737, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 102, 153, 186, 13, 208, 25, 74, 154, 68, 83, 106, 169, 37, 38, 215, 120, 125, 49, 178, 205, 135, 31, 195, 144, 219, 176, 51, 204, 71, 14, 45, 167, 81, 115, 211, 220, 119, 172, 75, 36, 76, 62, 198, 88, 179, 21, 203, 113, 138, 185, 184, 35, 121, 66, 9, 17, 206, 177, 226, 168, 93, 122, 108, 7, 221, 209, 48, 134, 52, 148, 175, 2, 231, 86, 12, 163, 114, 56, 80, 133, 200, 189, 90, 46, 228, 43, 139, 116, 180, 23, 201, 171, 131, 124, 110, 165, 166, 159, 109, 182, 60, 149, 89, 3, 127, 217, 112, 30, 77, 207, 197, 10, 123, 132, 230, 130, 50, 34, 152, 72, 142, 5, 58, 214, 92, 107, 54, 57, 225, 199, 42, 143, 190, 173, 191, 161, 140, 78, 28, 70, 224, 193, 29, 145, 156, 85, 128, 212, 84, 69, 6, 218, 64, 105, 174, 162, 8, 151, 63, 59, 194, 187, 27, 118, 91, 39, 32, 79, 147, 4, 15, 65, 223, 117, 216, 213, 98, 61, 19, 73, 192, 82, 129, 104, 141, 160, 33, 227, 164, 196, 67, 47, 53, 126, 101, 111, 95, 55, 150, 146, 99, 11, 40, 155, 170, 229, 26, 181, 44, 188, 183, 94, 202, 137, 97, 96, 100, 210, 103, 158, 20, 87, 222, 16, 136, 157, 41, 22, 24, 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 { "30", "1 -0.08", "10 -0.14", "11 0.08", "12 -0.15", "13 0.08", "14 0.08", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.28", "22 0.28", "23 0.28", "3 -0.36", "30 0.36", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.36", "5 -0.9", "6 0.14", "7 0.27", "8 -0.14", "9 0.41" } }, { 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 { 8, 10, 0 } }, { 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 { "8", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "6 10 14 16 18 19 20 rings", "6 8 11 12 13 15 17 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }