PC-Compounds ::= { { id { id cid 17110399 }, 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 }, element { cl, cl, s, o, o, 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, 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, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 19, 20, 20, 22, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30 }, aid2 { 16, 22, 10, 11, 17, 19, 21, 9, 21, 32, 10, 12, 9, 10, 15, 16, 12, 25, 26, 14, 18, 27, 20, 28, 22, 31, 23, 18, 24, 33, 21, 34, 35, 24, 36, 23, 37, 38, 29, 39, 30, 40, 41, 42, 43, 44, 45, 46, 30, 47, 48 }, order { single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, double, double, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 46, 47, 48 }, conformers { { x { { -35714, 10, -4 }, { -71166, 10, -4 }, { -20775, 10, -4 }, { 17707, 10, -4 }, { -7608, 10, -4 }, { -15087, 10, -4 }, { -11038, 10, -4 }, { -31247, 10, -4 }, { -28388, 10, -4 }, { -20765, 10, -4 }, { -6503, 10, -4 }, { -2773, 10, -4 }, { 50902, 10, -4 }, { 55148, 10, -4 }, { -44474, 10, -4 }, { -38756, 10, -4 }, { 30065, 10, -4 }, { 38361, 10, -4 }, { 7548, 10, -4 }, { 46851, 10, -4 }, { -5844, 10, -4 }, { -54843, 10, -4 }, { -51983, 10, -4 }, { 34309, 10, -4 }, { 861, 10, -4 }, { 8741, 10, -4 }, { 59612, 10, -4 }, { 68531, 10, -4 }, { 12212, 10, -4 }, { 16118, 10, -4 }, { -46835, 10, -4 }, { -13227, 10, -4 }, { 34938, 10, -4 }, { 8777, 10, -4 }, { 7455, 10, -4 }, { 50029, 10, -4 }, { -60088, 10, -4 }, { 2826, 10, -3 }, { -2129, 10, -4 }, { 1189, 10, -3 }, { 54785, 10, -4 }, { 68984, 10, -4 }, { 61816, 10, -4 }, { 76517, 10, -4 }, { 6928, 10, -3 }, { 70318, 10, -4 }, { 18057, 10, -4 }, { 24982, 10, -4 } }, y { { -38999, 10, -4 }, { 1369, 10, -4 }, { 21995, 10, -4 }, { -13088, 10, -4 }, { -7853, 10, -4 }, { -17024, 10, -4 }, { 1209, 10, -3 }, { 975, 10, -4 }, { -12677, 10, -4 }, { 10883, 10, -4 }, { 29291, 10, -4 }, { 22608, 10, -4 }, { -2275, 10, -4 }, { -13652, 10, -4 }, { 5317, 10, -4 }, { -21985, 10, -4 }, { -13273, 10, -4 }, { -2085, 10, -4 }, { -20924, 10, -4 }, { -24839, 10, -4 }, { -1443, 10, -3 }, { -3992, 10, -4 }, { -17642, 10, -4 }, { -2465, 10, -3 }, { 40147, 10, -4 }, { 26963, 10, -4 }, { 982, 10, -3 }, { -14091, 10, -4 }, { 44257, 10, -4 }, { 37764, 10, -4 }, { 15939, 10, -4 }, { -25577, 10, -4 }, { 6731, 10, -4 }, { -21658, 10, -4 }, { -30935, 10, -4 }, { -33804, 10, -4 }, { -24883, 10, -4 }, { -3365, 10, -3 }, { 45261, 10, -4 }, { 21954, 10, -4 }, { 17859, 10, -4 }, { 7429, 10, -4 }, { 13783, 10, -4 }, { -12693, 10, -4 }, { -6351, 10, -4 }, { -2372, 10, -3 }, { 52636, 10, -4 }, { 41092, 10, -4 } }, z { { 2377, 10, -4 }, { 4778, 10, -4 }, { -11437, 10, -4 }, { -12192, 10, -4 }, { -19226, 10, -4 }, { 1135, 10, -4 }, { 10295, 10, -4 }, { 2206, 10, -4 }, { 1996, 10, -4 }, { 1566, 10, -4 }, { -5083, 10, -4 }, { 6617, 10, -4 }, { -838, 10, -4 }, { 6025, 10, -4 }, { 3061, 10, -4 }, { 264, 10, -3 }, { -618, 10, -3 }, { -6941, 10, -4 }, { -628, 10, -3 }, { 6787, 10, -4 }, { -9015, 10, -4 }, { 3705, 10, -4 }, { 3495, 10, -4 }, { 685, 10, -4 }, { -10092, 10, -4 }, { 1353, 10, -3 }, { -1793, 10, -4 }, { 12637, 10, -4 }, { -3059, 10, -4 }, { 8601, 10, -4 }, { 3366, 10, -4 }, { 6348, 10, -4 }, { -12307, 10, -4 }, { 4603, 10, -4 }, { -10726, 10, -4 }, { 12046, 10, -4 }, { 3997, 10, -4 }, { 1273, 10, -4 }, { -19189, 10, -4 }, { 2264, 10, -3 }, { -7461, 10, -4 }, { -6921, 10, -4 }, { 8173, 10, -4 }, { 528, 10, -3 }, { 20343, 10, -4 }, { 17548, 10, -4 }, { -6766, 10, -4 }, { 13932, 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 "0105157F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 987725, 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 { 40676, 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 { "10050765 1 18195249052191442627", "10290309 65 18266178327396376863", "10670039 82 18268728125779769158", "10675989 125 16822768943619429205", "10688039 33 18334014952224292756", "1100329 8 18411143575720774835", "11456790 92 18335434435353617337", "11963148 33 17187845858015491031", "12035758 1 18340782459737169531", "12107183 9 18341062860982982633", "12156800 1 16300039412550156957", "12166972 35 17894917317518950702", "12422481 6 18127675227067333376", "12788726 201 18189915135867985598", "13402501 40 18413670214417076154", "14020679 6 18187657937597129195", "14394314 77 18335703780963115843", "15274700 259 17895739713963301013", "15439362 3 18192430990408640385", "15927050 60 17621885709451498956", "15961568 22 18412271627579975342", "17980427 23 17846229813223061153", "20642791 13 17843974650460584721", "20642791 178 18266755742973165549", "20771845 171 17682113623774321239", "22956985 138 17974568305745527402", "23366157 5 18118409681466534423", "23559900 14 18339637966653288161", "24771293 8 18130793305232363145", "25019877 29 16774075185043386814", "3178227 256 18264790817722433467", "3680242 22 18337966600971552136", "392239 28 18410016503013528218", "4280585 95 18408876347909516747", "4409770 3 18044365042263116181", "469060 322 18339938012825591168", "9981440 41 17254835274114662337" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60327, 10, -2 }, { 1413, 10, -2 }, { 521, 10, -2 }, { 115, 10, -2 }, { 47, 10, -1 }, { 44, 10, -1 }, { -13, 10, -2 }, { -1018, 10, -2 }, { 399, 10, -2 }, { 76, 10, -2 }, { 1, 10, -2 }, { 41, 10, -2 }, { 26, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1293476, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3366, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 60, 151, 103, 123, 140, 33, 172, 12, 134, 186, 13, 133, 182, 152, 26, 164, 79, 155, 168, 32, 161, 128, 63, 18, 145, 67, 4, 36, 112, 183, 135, 73, 87, 116, 91, 159, 149, 66, 136, 113, 114, 24, 72, 158, 166, 119, 137, 169, 185, 126, 8, 157, 84, 54, 31, 93, 127, 45, 25, 109, 175, 76, 20, 77, 146, 111, 105, 131, 162, 92, 81, 69, 120, 148, 89, 141, 86, 94, 80, 130, 44, 6, 35, 10, 117, 142, 147, 51, 181, 5, 143, 106, 64, 107, 15, 88, 96, 173, 34, 177, 98, 68, 58, 108, 2, 52, 39, 56, 41, 48, 167, 17, 124, 97, 150, 121, 75, 22, 165, 62, 59, 83, 180, 46, 118, 154, 9, 102, 125, 53, 139, 122, 23, 170, 29, 115, 49, 78, 144, 129, 176, 101, 171, 43, 100, 156, 38, 57, 178, 132, 85, 3, 28, 37, 65, 110, 90, 14, 179, 50, 95, 184, 74, 160, 99, 42, 27, 7, 11, 82, 174, 70, 163, 138, 153, 16, 21, 47, 19, 30, 40, 61, 71, 104, 55 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.18", "10 0.33", "11 0.04", "12 0.23", "13 -0.14", "14 -0.14", "15 -0.15", "16 0.18", "17 0.08", "18 -0.15", "19 0.34", "2 -0.18", "20 -0.15", "21 0.57", "22 0.18", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.14", "28 0.14", "29 -0.15", "3 -0.08", "30 -0.15", "31 0.15", "32 0.37", "33 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "47 0.15", "48 0.15", "5 -0.57", "6 -0.55", "7 -0.57", "8 0.05", "9 0.12" } }, { 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 { 6, 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 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "5 3 7 10 11 12 rings", "6 11 12 25 26 29 30 rings", "6 13 14 17 18 20 24 rings", "6 8 9 15 16 22 23 rings" } } }, count { heavy-atom 30, 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 4 } } }