PC-Compounds ::= { { id { id cid 68906695 }, 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, f, 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, 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, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 19, 21, 22, 22, 23, 23, 23, 24, 24, 25, 26, 27, 27, 28 }, aid2 { 26, 25, 9, 14, 15, 23, 12, 13, 38, 18, 21, 20, 22, 41, 20, 21, 10, 11, 29, 12, 30, 31, 13, 32, 33, 34, 35, 36, 37, 15, 16, 19, 18, 39, 18, 19, 20, 40, 42, 24, 25, 43, 44, 45, 26, 46, 27, 28, 28, 47, 48 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, 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 { { 6202, 10, -3 }, { 44254, 10, -4 }, { -37817, 10, -4 }, { -20375, 10, -4 }, { -72667, 10, -4 }, { -843, 10, -4 }, { 2608, 10, -3 }, { 21756, 10, -4 }, { -44475, 10, -4 }, { -54978, 10, -4 }, { -51033, 10, -4 }, { -66658, 10, -4 }, { -6288, 10, -3 }, { -24267, 10, -4 }, { -15594, 10, -4 }, { -19208, 10, -4 }, { 3133, 10, -4 }, { -5525, 10, -4 }, { -1876, 10, -4 }, { 16731, 10, -4 }, { 12541, 10, -4 }, { 39335, 10, -4 }, { -23335, 10, -4 }, { 43597, 10, -4 }, { 48242, 10, -4 }, { 56764, 10, -4 }, { 6141, 10, -3 }, { 6567, 10, -3 }, { -37365, 10, -4 }, { -58779, 10, -4 }, { -50509, 10, -4 }, { -43724, 10, -4 }, { -54513, 10, -4 }, { -74296, 10, -4 }, { -63353, 10, -4 }, { -59403, 10, -4 }, { -67775, 10, -4 }, { -80354, 10, -4 }, { -2606, 10, -3 }, { 4698, 10, -4 }, { 23414, 10, -4 }, { 1625, 10, -3 }, { -27058, 10, -4 }, { -31077, 10, -4 }, { -14308, 10, -4 }, { 367, 10, -2 }, { 68341, 10, -4 }, { 75958, 10, -4 } }, y { { 1657, 10, -3 }, { -23315, 10, -4 }, { -2238, 10, -4 }, { -236, 10, -2 }, { -2174, 10, -4 }, { 2667, 10, -3 }, { -4298, 10, -4 }, { 18328, 10, -4 }, { 5501, 10, -4 }, { 14457, 10, -4 }, { -3988, 10, -4 }, { 6303, 10, -4 }, { -11445, 10, -4 }, { -512, 10, -4 }, { -11214, 10, -4 }, { 12148, 10, -4 }, { 3536, 10, -4 }, { 14422, 10, -4 }, { -9226, 10, -4 }, { 6196, 10, -4 }, { 27958, 10, -4 }, { -4478, 10, -4 }, { -32247, 10, -4 }, { 5024, 10, -4 }, { -14141, 10, -4 }, { 4864, 10, -4 }, { -143, 10, -2 }, { -4799, 10, -4 }, { 11811, 10, -4 }, { 21626, 10, -4 }, { 20221, 10, -4 }, { -11327, 10, -4 }, { 173, 10, -3 }, { 13166, 10, -4 }, { 177, 10, -4 }, { -18449, 10, -4 }, { -17425, 10, -4 }, { -7487, 10, -4 }, { 20457, 10, -4 }, { -17731, 10, -4 }, { -1285, 10, -3 }, { 37849, 10, -4 }, { -41711, 10, -4 }, { -27865, 10, -4 }, { -34235, 10, -4 }, { 12512, 10, -4 }, { -21823, 10, -4 }, { -5047, 10, -4 } }, z { { -24992, 10, -4 }, { 13962, 10, -4 }, { 192, 10, -3 }, { -1857, 10, -4 }, { -6184, 10, -4 }, { 10366, 10, -4 }, { 4978, 10, -4 }, { 9765, 10, -4 }, { -8034, 10, -4 }, { -1466, 10, -4 }, { -18052, 10, -4 }, { 4117, 10, -4 }, { -11869, 10, -4 }, { 3043, 10, -4 }, { 1148, 10, -4 }, { 6131, 10, -4 }, { 5456, 10, -4 }, { 7392, 10, -4 }, { 2347, 10, -4 }, { 6796, 10, -4 }, { 11392, 10, -4 }, { 357, 10, -4 }, { 91, 10, -2 }, { -8922, 10, -4 }, { 5037, 10, -4 }, { -13523, 10, -4 }, { 436, 10, -4 }, { -8845, 10, -4 }, { -13535, 10, -4 }, { -8852, 10, -4 }, { 6711, 10, -4 }, { -21647, 10, -4 }, { -26748, 10, -4 }, { 7938, 10, -4 }, { 12594, 10, -4 }, { -4177, 10, -4 }, { -19634, 10, -4 }, { -2104, 10, -4 }, { 7708, 10, -4 }, { 734, 10, -4 }, { 9782, 10, -4 }, { 13789, 10, -4 }, { 5083, 10, -4 }, { 15476, 10, -4 }, { 14963, 10, -4 }, { -12749, 10, -4 }, { 4083, 10, -4 }, { -12344, 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 "041B6EC700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 973369, 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 { 55998, 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 9367343734716386500", "10050765 1 18127123306864006763", "10906281 52 18199767880875682203", "11963148 33 18060411391894628230", "12166972 35 18335138687098606597", "12516196 113 17989202642650180304", "12788726 201 18271810051817925984", "13533116 47 18338513033088018586", "13540713 4 18051690237676954267", "13690498 29 18120944059695254207", "13862211 1 18272647922263934482", "14068700 675 17988922258337142065", "14767858 380 18409452475102248292", "15183329 4 18341892983170338783", "16628084 112 18192710038375277299", "18222031 100 17632861927904921672", "19319366 153 17967806120499062746", "19784866 240 15769784575694413213", "20157964 124 17676211269373510404", "21033648 29 14635164486052196868", "21150785 3 17967250923097928623", "21267235 1 18272931648895310253", "23522609 53 18195834927689104497", "23559900 14 18271237343335038528", "23569943 247 17057824918099911735", "23576562 1 17968939833488623077", "3004659 81 18334293137693852546", "3178227 256 18409741647177175707", "335352 9 18342736313168757269", "3411729 13 17488161873053452296", "34797466 226 16877665655937313541", "4058900 60 17969499300160282691", "4098825 35 17603872242622982646", "4149490 64 17385444319881072770", "504579 68 18337405889724792740", "5758199 1 12035449415713251957", "59755656 215 16917071027416473375", "59755656 520 18334009502454450727", "6138700 20 18272087158823620959", "6328613 192 18187088372866271421", "86090 222 15554184618223158100" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53916, 10, -2 }, { 1852, 10, -2 }, { 259, 10, -2 }, { 148, 10, -2 }, { 254, 10, -2 }, { 43, 10, -2 }, { -71, 10, -2 }, { 209, 10, -2 }, { -967, 10, -2 }, { -49, 10, -2 }, { 101, 10, -2 }, { -113, 10, -2 }, { -44, 10, -2 }, { -166, 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 { 1164583, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2975, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 90, 124, 92, 150, 197, 215, 200, 4, 72, 148, 46, 198, 158, 69, 177, 214, 201, 183, 196, 166, 56, 126, 80, 119, 182, 96, 147, 117, 216, 75, 118, 202, 205, 187, 114, 188, 85, 152, 121, 130, 78, 53, 168, 73, 103, 193, 100, 64, 180, 151, 52, 199, 161, 3, 145, 87, 204, 218, 42, 48, 138, 170, 141, 159, 133, 98, 82, 47, 104, 149, 44, 142, 20, 171, 172, 162, 27, 58, 110, 217, 131, 153, 93, 8, 167, 146, 101, 18, 179, 174, 108, 207, 61, 81, 49, 29, 31, 127, 45, 32, 116, 190, 164, 94, 129, 79, 40, 212, 203, 123, 60, 209, 132, 83, 175, 185, 173, 163, 136, 134, 140, 113, 74, 178, 210, 34, 169, 111, 91, 211, 28, 25, 89, 195, 165, 6, 19, 112, 38, 189, 135, 208, 157, 122, 67, 137, 77, 160, 107, 68, 143, 66, 59, 50, 37, 125, 10, 88, 11, 26, 30, 191, 84, 186, 76, 109, 156, 184, 176, 194, 24, 99, 54, 14, 155, 63, 154, 43, 15, 206, 120, 128, 13, 97, 65, 35, 192, 23, 55, 139, 39, 5, 17, 41, 36, 106, 144, 95, 71, 21, 62, 70, 51, 181, 115, 57, 12, 86, 22, 2, 213, 105, 9, 102, 16, 7, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.18", "12 0.27", "13 0.27", "14 0.08", "15 0.08", "16 -0.15", "18 0.31", "19 -0.15", "2 -0.19", "20 0.41", "21 0.47", "22 0.1", "23 0.28", "24 -0.15", "25 0.19", "26 0.18", "27 -0.15", "28 -0.15", "3 -0.36", "38 0.36", "39 0.15", "4 -0.36", "40 0.15", "41 0.4", "42 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.9", "6 -0.62", "7 -0.6", "8 -0.62", "9 0.28" } }, { 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 { 62, 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 { "11", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 7 donor", "3 6 8 21 cation", "3 7 8 20 cation", "6 14 15 16 17 18 19 rings", "6 22 24 25 26 27 28 rings", "6 5 9 10 11 12 13 rings", "6 6 8 17 18 20 21 rings" } } }, count { heavy-atom 28, 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 3 } } }