PC-Compounds ::= { { id { id cid 51360037 }, 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 { o, o, 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, 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, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 23, 23, 25, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 14, 26, 22, 27, 24, 28, 24, 7, 11, 12, 9, 11, 8, 9, 10, 29, 30, 14, 13, 17, 15, 16, 31, 19, 20, 23, 18, 32, 18, 24, 21, 33, 34, 22, 35, 36, 37, 38, 22, 39, 25, 40, 26, 41, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, 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, 46, 47, 48 }, conformers { { x { { -22427, 10, -4 }, { -49303, 10, -4 }, { 60885, 10, -4 }, { 45775, 10, -4 }, { 16812, 10, -4 }, { 8806, 10, -4 }, { 3727, 10, -4 }, { -2903, 10, -4 }, { -945, 10, -4 }, { -15417, 10, -4 }, { 19443, 10, -4 }, { 26248, 10, -4 }, { -2589, 10, -3 }, { -14595, 10, -4 }, { 326, 10, -2 }, { 38612, 10, -4 }, { -1633, 10, -3 }, { 41808, 10, -4 }, { -37275, 10, -4 }, { -25136, 10, -4 }, { -27717, 10, -4 }, { -38189, 10, -4 }, { -21217, 10, -4 }, { 48556, 10, -4 }, { -33937, 10, -4 }, { -34179, 10, -4 }, { -49579, 10, -4 }, { 7177, 10, -3 }, { 3625, 10, -4 }, { -5412, 10, -4 }, { 23353, 10, -4 }, { 35031, 10, -4 }, { -828, 10, -3 }, { 51742, 10, -4 }, { -45502, 10, -4 }, { -258, 10, -2 }, { -15848, 10, -4 }, { -33358, 10, -4 }, { -27747, 10, -4 }, { -17456, 10, -4 }, { -41931, 10, -4 }, { -41565, 10, -4 }, { -59138, 10, -4 }, { -49304, 10, -4 }, { -4168, 10, -3 }, { 72278, 10, -4 }, { 7066, 10, -3 }, { 81038, 10, -4 } }, y { { -20756, 10, -4 }, { 26058, 10, -4 }, { 7814, 10, -4 }, { 25308, 10, -4 }, { -5421, 10, -4 }, { -24658, 10, -4 }, { -6199, 10, -4 }, { 4194, 10, -4 }, { -18075, 10, -4 }, { 10102, 10, -4 }, { -16918, 10, -4 }, { 4544, 10, -4 }, { 14858, 10, -4 }, { -2326, 10, -3 }, { -1835, 10, -3 }, { 3075, 10, -4 }, { 10713, 10, -4 }, { -878, 10, -3 }, { 20223, 10, -4 }, { 14308, 10, -4 }, { 16075, 10, -4 }, { 20831, 10, -4 }, { -31271, 10, -4 }, { 13502, 10, -4 }, { -33853, 10, -4 }, { -27237, 10, -4 }, { 26365, 10, -4 }, { 16809, 10, -4 }, { 12608, 10, -4 }, { -569, 10, -4 }, { 13145, 10, -4 }, { -27133, 10, -4 }, { 7387, 10, -4 }, { -9887, 10, -4 }, { 23944, 10, -4 }, { 3953, 10, -4 }, { 18833, 10, -4 }, { 19861, 10, -4 }, { 163, 10, -2 }, { -34851, 10, -4 }, { -39785, 10, -4 }, { -26196, 10, -4 }, { 30815, 10, -4 }, { 16273, 10, -4 }, { 32787, 10, -4 }, { 24297, 10, -4 }, { 21617, 10, -4 }, { 11012, 10, -4 } }, z { { 12196, 10, -4 }, { -11321, 10, -4 }, { 832, 10, -4 }, { 2105, 10, -4 }, { 73, 10, -3 }, { -7411, 10, -4 }, { 4761, 10, -4 }, { 12895, 10, -4 }, { -357, 10, -4 }, { 6572, 10, -4 }, { -6674, 10, -4 }, { 314, 10, -3 }, { 14465, 10, -4 }, { 1377, 10, -4 }, { -11982, 10, -4 }, { -1918, 10, -4 }, { -7334, 10, -4 }, { -9717, 10, -4 }, { 8451, 10, -4 }, { 29371, 10, -4 }, { -13348, 10, -4 }, { -5455, 10, -4 }, { -7634, 10, -4 }, { 57, 10, -3 }, { -1988, 10, -4 }, { 10071, 10, -4 }, { -25584, 10, -4 }, { 3186, 10, -4 }, { 15361, 10, -4 }, { 22452, 10, -4 }, { 9029, 10, -4 }, { -17858, 10, -4 }, { -13821, 10, -4 }, { -13934, 10, -4 }, { 14507, 10, -4 }, { 32862, 10, -4 }, { 32999, 10, -4 }, { 34023, 10, -4 }, { -24192, 10, -4 }, { -17118, 10, -4 }, { -6184, 10, -4 }, { 17883, 10, -4 }, { -28537, 10, -4 }, { -29832, 10, -4 }, { -29623, 10, -4 }, { -4775, 10, -4 }, { 12952, 10, -4 }, { 3155, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030FB12500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 726261, 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 { 40713, 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 { "105312 117 18334292033191016429", "10670039 82 18049184425504067860", "10688039 33 18117850013148442643", "11045515 52 18052254291733278679", "11101153 10 17828210114466025548", "11135609 127 17611159591587836957", "11135609 187 18271239409911036257", "11578080 2 18408606937886467134", "11582403 64 17387401355814672729", "11725454 13 17459752506487860221", "11961588 58 18261943073267218767", "12107183 9 18116979002554995010", "12422481 6 17976298800235980499", "12788726 201 18265042716394307498", "12969540 114 18115866296434290053", "13140716 1 18341060605866721322", "13540713 4 18341066141916172118", "13583140 156 17749965362023050418", "15324884 4 17680735639156769037", "17357779 13 18198894993635551967", "17980427 23 17458632267521903492", "21033648 144 18341618071009418044", "21033648 29 17823428110309678884", "21049683 271 17621603143416392923", "21236236 1 18340207496237844978", "21304303 282 17676195888769004891", "21521721 280 18339364042608976329", "21641784 216 18118981422891048061", "21756936 100 17417546734305539384", "22182313 1 18130241418856402502", "23227448 37 18409168822181616276", "23559900 14 18129389194519290670", "238 59 17759516673979450959", "283562 15 18339361988728872803", "350125 39 18126574641972059008", "376196 1 17100016418279754157", "4371632 12 16627966681323575480", "4409770 3 18341324604431574583", "469060 322 17676779763813615355", "474 4 18200312113588513232", "5104073 3 18413392038803814218", "5171179 24 17628060506665972329", "53917941 68 18334288752046816775", "57527585 21 17275116028155932929", "58260988 393 17895196657417276475", "5969126 39 18196645414024559895", "633830 44 17771075886697952865", "6677587 24 16741374447187709365" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54279, 10, -2 }, { 1208, 10, -2 }, { 409, 10, -2 }, { 174, 10, -2 }, { 1822, 10, -2 }, { 22, 10, -1 }, { -27, 10, -2 }, { -974, 10, -2 }, { 24, 10, -1 }, { -465, 10, -2 }, { 76, 10, -2 }, { -273, 10, -2 }, { -116, 10, -2 }, { 228, 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 { 1198722, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2948, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 65, 47, 64, 38, 3, 37, 12, 18, 10, 59, 61, 62, 48, 63, 16, 28, 25, 26, 4, 9, 60, 42, 49, 40, 31, 53, 50, 1, 41, 39, 32, 35, 20, 36, 54, 13, 56, 27, 43, 30, 19, 55, 7, 51, 5, 44, 15, 14, 52, 11, 57, 46, 58, 29, 6, 17, 24, 45, 33, 21, 34, 22, 8, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.28", "10 -0.14", "11 0.14", "12 -0.18", "13 -0.14", "14 0.14", "15 -0.11", "16 0.01", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.14", "21 -0.15", "22 0.08", "23 -0.15", "24 0.71", "25 -0.15", "26 -0.01", "27 0.28", "28 0.28", "3 -0.43", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "5 0.33", "6 -0.57", "7 -0.33", "8 0.32", "9 0.23" } }, { 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 1 acceptor", "1 2 acceptor", "1 4 acceptor", "3 5 6 11 cation", "5 1 14 23 25 26 rings", "5 5 6 7 9 11 rings", "6 10 13 17 19 21 22 rings", "6 5 11 12 15 16 18 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 1 } } }