PC-Compounds ::= { { id { id cid 4511961 }, 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 { s, s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 15, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 23, 23, 23, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 12, 14, 22, 18, 23, 18, 25, 28, 24, 14, 22, 34, 9, 22, 38, 24, 39, 11, 12, 13, 14, 18, 15, 16, 17, 29, 30, 31, 19, 32, 20, 33, 21, 35, 21, 36, 37, 40, 41, 42, 25, 26, 27, 43, 28, 44, 45 }, order { single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -14413, 10, -4 }, { 12927, 10, -4 }, { 4654, 10, -4 }, { -1127, 10, -3 }, { 43938, 10, -4 }, { 37976, 10, -4 }, { 8613, 10, -4 }, { 30685, 10, -4 }, { 3527, 10, -3 }, { -2634, 10, -3 }, { -12485, 10, -4 }, { -28786, 10, -4 }, { -37077, 10, -4 }, { -4868, 10, -4 }, { -41647, 10, -4 }, { -40905, 10, -4 }, { -43685, 10, -4 }, { -6685, 10, -4 }, { -51336, 10, -4 }, { -54118, 10, -4 }, { -57942, 10, -4 }, { 17175, 10, -4 }, { 11336, 10, -4 }, { 38685, 10, -4 }, { 43394, 10, -4 }, { 47549, 10, -4 }, { 5086, 10, -3 }, { 48492, 10, -4 }, { -46452, 10, -4 }, { -40454, 10, -4 }, { -4848, 10, -3 }, { -35859, 10, -4 }, { -40827, 10, -4 }, { 13695, 10, -4 }, { -54314, 10, -4 }, { -59262, 10, -4 }, { -66064, 10, -4 }, { 37707, 10, -4 }, { 35873, 10, -4 }, { 19317, 10, -4 }, { 4381, 10, -4 }, { 15677, 10, -4 }, { 48133, 10, -4 }, { 5451, 10, -3 }, { 49481, 10, -4 } }, y { { 28505, 10, -4 }, { 43935, 10, -4 }, { -9786, 10, -4 }, { -20616, 10, -4 }, { -13667, 10, -4 }, { 10019, 10, -4 }, { 16368, 10, -4 }, { 24868, 10, -4 }, { 1192, 10, -3 }, { 5755, 10, -4 }, { 2979, 10, -4 }, { 19248, 10, -4 }, { -377, 10, -3 }, { 14457, 10, -4 }, { 26334, 10, -4 }, { -9312, 10, -4 }, { -7473, 10, -4 }, { -10122, 10, -4 }, { -18558, 10, -4 }, { -16719, 10, -4 }, { -22262, 10, -4 }, { 2775, 10, -3 }, { -22216, 10, -4 }, { 528, 10, -3 }, { -8693, 10, -4 }, { -18138, 10, -4 }, { -29656, 10, -4 }, { -26429, 10, -4 }, { 22975, 10, -4 }, { 37199, 10, -4 }, { 24332, 10, -4 }, { -6537, 10, -4 }, { -3251, 10, -4 }, { 7624, 10, -4 }, { -22876, 10, -4 }, { -19605, 10, -4 }, { -29461, 10, -4 }, { 32168, 10, -4 }, { 7857, 10, -4 }, { -20433, 10, -4 }, { -29535, 10, -4 }, { -25957, 10, -4 }, { -16924, 10, -4 }, { -39126, 10, -4 }, { -31809, 10, -4 } }, z { { 846, 10, -4 }, { -2278, 10, -4 }, { -10728, 10, -4 }, { 1884, 10, -4 }, { -8479, 10, -4 }, { 17229, 10, -4 }, { -2747, 10, -4 }, { -4829, 10, -4 }, { -5702, 10, -4 }, { 493, 10, -4 }, { -1327, 10, -4 }, { 1807, 10, -4 }, { 1009, 10, -4 }, { -1336, 10, -4 }, { 3839, 10, -4 }, { 13224, 10, -4 }, { -10705, 10, -4 }, { -3001, 10, -4 }, { 13726, 10, -4 }, { -10202, 10, -4 }, { 2014, 10, -4 }, { -321, 10, -3 }, { -13137, 10, -4 }, { 5921, 10, -4 }, { 4154, 10, -4 }, { 13251, 10, -4 }, { 5722, 10, -4 }, { -7438, 10, -4 }, { 1309, 10, -3 }, { 454, 10, -3 }, { -4484, 10, -4 }, { 22449, 10, -4 }, { -2031, 10, -3 }, { -3841, 10, -4 }, { 23236, 10, -4 }, { -19322, 10, -4 }, { 2405, 10, -4 }, { -5393, 10, -4 }, { -14979, 10, -4 }, { -20382, 10, -4 }, { -17352, 10, -4 }, { -3826, 10, -4 }, { 23974, 10, -4 }, { 9423, 10, -4 }, { -16752, 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 "0044D8D900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 746761, 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 { 52316, 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 { "10675989 125 16182680092923345071", "117089 54 18336837390068054434", "11756154 67 18411420575526705910", "11796584 16 17313657265527001859", "11963148 33 17977946014478489791", "12107183 9 18268158565249959969", "12403259 226 18408038511512587949", "12403260 363 18412261748733129575", "12422481 6 17846502500121827447", "13140716 1 18340210678498031113", "13533116 47 18337391655353892433", "13785724 45 18340218405196340028", "14347332 77 18411134749604867925", "14420673 8 18123472670435509362", "15927050 60 17836089244522675254", "17349148 13 18272939344585479615", "17492 89 18409731776424463408", "19319366 153 17975701898529706388", "20771845 140 16773526581008876879", "21033648 29 17774141419305020498", "21279426 13 18187638107748427445", "21682296 61 18341615880154525863", "23559900 14 18336255813072740601", "23569914 152 17977067247395126007", "23569914 2 13181060125800256643", "345986 75 17917440859968628289", "34797466 226 16154549951573175221", "3680242 22 18340497750275577227", "392239 28 18338806615255699067", "44062 13 18263362499534112125", "50009960 94 17969478555078639570", "5104073 3 18343302539533639456" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54551, 10, -2 }, { 1304, 10, -2 }, { 459, 10, -2 }, { 117, 10, -2 }, { 2, 10, -2 }, { 345, 10, -2 }, { 16, 10, -2 }, { -1149, 10, -2 }, { 215, 10, -2 }, { 207, 10, -2 }, { -24, 10, -2 }, { 6, 10, -2 }, { -57, 10, -2 }, { -11, 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 { 1153922, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3076, 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, 72, 35, 17, 50, 73, 62, 30, 67, 54, 4, 38, 41, 63, 58, 45, 13, 23, 6, 40, 47, 52, 61, 36, 28, 49, 70, 44, 22, 55, 65, 59, 79, 15, 19, 32, 60, 53, 80, 31, 68, 43, 48, 29, 12, 42, 46, 5, 24, 56, 76, 39, 9, 25, 10, 27, 78, 7, 71, 74, 75, 11, 66, 16, 33, 8, 21, 57, 51, 77, 64, 69, 3, 34, 26, 2, 18, 14, 37, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.08", "10 -0.05", "11 -0.09", "12 -0.14", "13 0.05", "14 0.1", "15 0.18", "16 -0.15", "17 -0.15", "18 0.81", "19 -0.15", "2 -0.38", "20 -0.15", "21 -0.15", "22 0.5", "23 0.28", "24 0.71", "25 0.05", "26 -0.15", "27 -0.15", "28 -0.01", "3 -0.43", "32 0.15", "33 0.15", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.37", "39 0.37", "4 -0.57", "43 0.15", "44 0.15", "45 0.15", "5 -0.28", "6 -0.57", "7 -0.49", "8 -0.43", "9 -0.43" } }, { 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 { 9, 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 { "10", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 donor", "5 1 10 11 12 14 rings", "5 5 25 26 27 28 rings", "6 13 16 17 19 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 14 } } }