PC-Compounds ::= { { id { id cid 54662117 }, 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 }, element { o, o, o, o, 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, 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, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 17, 17, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 31 }, aid2 { 14, 47, 16, 18, 30, 31, 9, 11, 15, 12, 13, 18, 16, 23, 46, 9, 10, 12, 32, 13, 33, 11, 14, 34, 16, 35, 36, 37, 17, 38, 39, 19, 40, 41, 21, 42, 20, 22, 43, 44, 21, 24, 45, 48, 49, 50, 25, 51, 52, 26, 27, 53, 54, 55, 28, 56, 29, 57, 30, 58, 30, 59, 60, 61, 62 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 12, bottom 10, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 13, bottom 8, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 11, bottom 14, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 5, top 10, bottom 16, below 35, parity clockwise, 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 }, conformers { { x { { -42025, 10, -4 }, { -31862, 10, -4 }, { 22393, 10, -4 }, { 77652, 10, -4 }, { -27184, 10, -4 }, { 3222, 10, -4 }, { -53847, 10, -4 }, { -19583, 10, -4 }, { -17635, 10, -4 }, { -26926, 10, -4 }, { -3593, 10, -3 }, { -5623, 10, -4 }, { -3254, 10, -4 }, { -34662, 10, -4 }, { -34626, 10, -4 }, { -40082, 10, -4 }, { 318, 10, -3 }, { 16552, 10, -4 }, { -25092, 10, -4 }, { 238, 10, -2 }, { 17054, 10, -4 }, { -32634, 10, -4 }, { -60422, 10, -4 }, { 37903, 10, -4 }, { -60866, 10, -4 }, { 47462, 10, -4 }, { 41701, 10, -4 }, { 60818, 10, -4 }, { 55058, 10, -4 }, { 64617, 10, -4 }, { 80841, 10, -4 }, { -25809, 10, -4 }, { -19063, 10, -4 }, { -19873, 10, -4 }, { -445, 10, -2 }, { -4261, 10, -4 }, { -2855, 10, -4 }, { -27832, 10, -4 }, { -41683, 10, -4 }, { -4048, 10, -3 }, { -41729, 10, -4 }, { -1237, 10, -4 }, { -1977, 10, -3 }, { -17836, 10, -4 }, { 21757, 10, -4 }, { -59779, 10, -4 }, { -46872, 10, -4 }, { -38077, 10, -4 }, { -39837, 10, -4 }, { -25663, 10, -4 }, { -55061, 10, -4 }, { -70559, 10, -4 }, { -66085, 10, -4 }, { -50789, 10, -4 }, { -66108, 10, -4 }, { 44716, 10, -4 }, { 34371, 10, -4 }, { 68223, 10, -4 }, { 57315, 10, -4 }, { 9162, 10, -3 }, { 78795, 10, -4 }, { 75864, 10, -4 } }, y { { -28702, 10, -4 }, { -10983, 10, -4 }, { -10691, 10, -4 }, { -6124, 10, -4 }, { 1057, 10, -3 }, { 1131, 10, -4 }, { -7474, 10, -4 }, { -351, 10, -4 }, { 12035, 10, -4 }, { -10241, 10, -4 }, { -859, 10, -4 }, { -4696, 10, -4 }, { 10739, 10, -4 }, { -20806, 10, -4 }, { 22852, 10, -4 }, { -6916, 10, -4 }, { 17278, 10, -4 }, { -2346, 10, -4 }, { 34099, 10, -4 }, { 5029, 10, -4 }, { 14241, 10, -4 }, { 46978, 10, -4 }, { -1309, 10, -3 }, { 211, 10, -3 }, { -28216, 10, -4 }, { 12236, 10, -4 }, { -10782, 10, -4 }, { 9469, 10, -4 }, { -1355, 10, -3 }, { -3424, 10, -4 }, { -19517, 10, -4 }, { 2019, 10, -4 }, { 20986, 10, -4 }, { -15368, 10, -4 }, { 2236, 10, -4 }, { -15544, 10, -4 }, { -383, 10, -4 }, { -27304, 10, -4 }, { -16249, 10, -4 }, { 25819, 10, -4 }, { 21266, 10, -4 }, { 24808, 10, -4 }, { 3133, 10, -3 }, { 36392, 10, -4 }, { 19729, 10, -4 }, { -392, 10, -3 }, { -3535, 10, -3 }, { 5043, 10, -3 }, { 45559, 10, -4 }, { 54867, 10, -4 }, { -9879, 10, -4 }, { -8982, 10, -4 }, { -3227, 10, -3 }, { -32491, 10, -4 }, { -31582, 10, -4 }, { 22336, 10, -4 }, { -18781, 10, -4 }, { 17393, 10, -4 }, { -23772, 10, -4 }, { -19864, 10, -4 }, { -26566, 10, -4 }, { -22379, 10, -4 } }, z { { -9879, 10, -4 }, { 17906, 10, -4 }, { -19866, 10, -4 }, { 98, 10, -2 }, { -289, 10, -4 }, { -14572, 10, -4 }, { 11101, 10, -4 }, { -20337, 10, -4 }, { -11378, 10, -4 }, { -11274, 10, -4 }, { -328, 10, -3 }, { -24593, 10, -4 }, { -7094, 10, -4 }, { -19052, 10, -4 }, { 2264, 10, -4 }, { 9735, 10, -4 }, { 2636, 10, -4 }, { -12976, 10, -4 }, { 6219, 10, -4 }, { -1957, 10, -4 }, { 5186, 10, -4 }, { 9149, 10, -4 }, { 2268, 10, -3 }, { 1137, 10, -4 }, { 22013, 10, -4 }, { 323, 10, -4 }, { 4868, 10, -4 }, { 3237, 10, -4 }, { 7781, 10, -4 }, { 6966, 10, -4 }, { 13547, 10, -4 }, { -29062, 10, -4 }, { -17565, 10, -4 }, { -457, 10, -3 }, { -9408, 10, -4 }, { -2509, 10, -3 }, { -3428, 10, -3 }, { -24614, 10, -4 }, { -26114, 10, -4 }, { -6536, 10, -4 }, { 10472, 10, -4 }, { 8928, 10, -4 }, { 15379, 10, -4 }, { -1631, 10, -4 }, { 13299, 10, -4 }, { 3664, 10, -4 }, { -1506, 10, -3 }, { 3, 10, -2 }, { 17271, 10, -4 }, { 12145, 10, -4 }, { 31673, 10, -4 }, { 23031, 10, -4 }, { 30735, 10, -4 }, { 21779, 10, -4 }, { 13006, 10, -4 }, { -2625, 10, -4 }, { 5606, 10, -4 }, { 257, 10, -3 }, { 10622, 10, -4 }, { 1544, 10, -3 }, { 5417, 10, -4 }, { 22875, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034213E500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 874258, 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 { 61366, 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 18202003243965778056", "10076449 9 10665525011047412645", "10674148 151 14851879279926850757", "11607047 191 17906171746679987689", "117089 54 15866348179666766555", "12107183 9 17837484151485251354", "12236239 1 18342446021130706908", "12633257 1 17846225509291141187", "12988421 55 16702302321540589615", "13103583 49 18059014007146552919", "13540713 4 17701274520363648269", "13782708 43 16878774999731888474", "14844126 61 18412260619452389801", "14856354 85 18272651285603239846", "14931854 50 12252168706524192491", "17780758 139 18335698321442380313", "17844677 252 18343297077052922728", "19784866 240 16805610304262580703", "19958102 18 7925369436430013048", "20105231 36 18201728341186115454", "20775438 99 14567622748940174083", "21307412 95 15864636210572690515", "22182313 1 17559692645522131253", "22393880 68 14346063265497738014", "23522609 53 18056778734515131208", "2838139 119 12319733665722798450", "376196 1 17264976087671090277", "392239 28 18342738558867239790", "4938544 92 18340201873952165812", "497634 4 17748829613529734037", "5104073 3 18128825135967700826", "5385378 56 16271941380412863678", "58260988 114 17749400239111777721", "6009941 240 18188485761877339504", "6086070 43 15122070999414411726", "9896288 288 18339648811308489249", "9981440 41 17914332377899739949", "999808 66 18113899377021363674" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59955, 10, -2 }, { 175, 10, -1 }, { 338, 10, -2 }, { 209, 10, -2 }, { 2778, 10, -2 }, { 303, 10, -2 }, { -41, 10, -2 }, { -1134, 10, -2 }, { 1239, 10, -2 }, { -591, 10, -2 }, { 152, 10, -2 }, { -269, 10, -2 }, { -136, 10, -2 }, { -13, 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 { 1285193, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3351, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 3, 9, 11, 7, 4, 10, 14, 12, 5, 2, 13, 6, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.68", "11 0.33", "12 0.3", "13 -0.03", "14 0.28", "15 0.27", "16 0.57", "17 -0.15", "18 0.62", "2 -0.57", "20 -0.01", "21 -0.15", "23 0.3", "24 0.03", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.08", "31 0.28", "4 -0.36", "42 0.15", "45 0.15", "46 0.37", "47 0.4", "5 -0.81", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.47", "7 -0.73", "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 { 88, 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 1 acceptor", "1 1 donor", "1 2 acceptor", "1 22 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 donor", "5 5 8 9 10 11 rings", "5 6 8 9 12 13 rings", "6 24 26 27 28 29 30 rings", "6 6 13 17 18 20 21 rings" } } }, count { heavy-atom 31, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }