PC-Compounds ::= { { id { id cid 58816470 }, 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 }, element { 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, 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, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 19, 28, 21, 29, 13, 8, 13, 30, 9, 20, 23, 45, 46, 8, 9, 11, 12, 17, 13, 16, 18, 14, 31, 15, 32, 15, 33, 34, 19, 35, 36, 37, 38, 22, 39, 21, 23, 24, 22, 40, 25, 26, 41, 27, 42, 27, 43, 44, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, 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, 49, 50, 51, 52 }, conformers { { x { { -57874, 10, -4 }, { -49439, 10, -4 }, { -17201, 10, -4 }, { 398, 10, -4 }, { 2356, 10, -3 }, { 48245, 10, -4 }, { 24385, 10, -4 }, { 11682, 10, -4 }, { 26538, 10, -4 }, { -22481, 10, -4 }, { 35357, 10, -4 }, { 9949, 10, -4 }, { -13005, 10, -4 }, { 33624, 10, -4 }, { 2092, 10, -3 }, { -35802, 10, -4 }, { 32361, 10, -4 }, { -1825, 10, -3 }, { -44892, 10, -4 }, { 25693, 10, -4 }, { -40661, 10, -4 }, { -27341, 10, -4 }, { 37803, 10, -4 }, { 1549, 10, -3 }, { 39711, 10, -4 }, { 17398, 10, -4 }, { 29509, 10, -4 }, { -61376, 10, -4 }, { -44302, 10, -4 }, { 2503, 10, -4 }, { 45328, 10, -4 }, { 506, 10, -4 }, { 42168, 10, -4 }, { 1959, 10, -3 }, { -38586, 10, -4 }, { 25646, 10, -4 }, { 3349, 10, -3 }, { 42189, 10, -4 }, { -8121, 10, -4 }, { -23374, 10, -4 }, { 6049, 10, -4 }, { 49099, 10, -4 }, { 9461, 10, -4 }, { 30995, 10, -4 }, { 56993, 10, -4 }, { 46967, 10, -4 }, { -72057, 10, -4 }, { -56096, 10, -4 }, { -60043, 10, -4 }, { -52627, 10, -4 }, { -40723, 10, -4 }, { -36697, 10, -4 } }, y { { -2217, 10, -4 }, { 23705, 10, -4 }, { -30278, 10, -4 }, { -15527, 10, -4 }, { 3992, 10, -4 }, { 16162, 10, -4 }, { -19122, 10, -4 }, { -24085, 10, -4 }, { -4997, 10, -4 }, { -7824, 10, -4 }, { -27733, 10, -4 }, { -37659, 10, -4 }, { -18837, 10, -4 }, { -41308, 10, -4 }, { -46271, 10, -4 }, { -10268, 10, -4 }, { -1034, 10, -4 }, { 5182, 10, -4 }, { 296, 10, -4 }, { 17687, 10, -4 }, { 13303, 10, -4 }, { 15745, 10, -4 }, { 23703, 10, -4 }, { 25296, 10, -4 }, { 3733, 10, -3 }, { 38923, 10, -4 }, { 4494, 10, -3 }, { -15787, 10, -4 }, { 36682, 10, -4 }, { -5899, 10, -4 }, { -24011, 10, -4 }, { -42308, 10, -4 }, { -48012, 10, -4 }, { -56841, 10, -4 }, { -20535, 10, -4 }, { 5963, 10, -4 }, { -9817, 10, -4 }, { 3555, 10, -4 }, { 7489, 10, -4 }, { 25561, 10, -4 }, { 20715, 10, -4 }, { 42146, 10, -4 }, { 44844, 10, -4 }, { 5555, 10, -3 }, { 20624, 10, -4 }, { 6275, 10, -4 }, { -15937, 10, -4 }, { -19685, 10, -4 }, { -22109, 10, -4 }, { 43733, 10, -4 }, { 37361, 10, -4 }, { 39755, 10, -4 } }, z { { 4705, 10, -4 }, { -749, 10, -4 }, { -5535, 10, -4 }, { -707, 10, -4 }, { -3749, 10, -4 }, { -10761, 10, -4 }, { 2515, 10, -4 }, { -411, 10, -4 }, { 54, 10, -2 }, { -252, 10, -3 }, { 2738, 10, -4 }, { -3112, 10, -4 }, { -3152, 10, -4 }, { 38, 10, -4 }, { -2886, 10, -4 }, { 82, 10, -3 }, { 19015, 10, -4 }, { -5257, 10, -4 }, { 1425, 10, -4 }, { -1538, 10, -4 }, { -1312, 10, -4 }, { -4655, 10, -4 }, { -496, 10, -3 }, { 4168, 10, -4 }, { -2674, 10, -4 }, { 6453, 10, -4 }, { 3033, 10, -4 }, { 7355, 10, -4 }, { -3688, 10, -4 }, { 1725, 10, -4 }, { 4955, 10, -4 }, { -5524, 10, -4 }, { 198, 10, -4 }, { -5003, 10, -4 }, { 2935, 10, -4 }, { 2406, 10, -3 }, { 25436, 10, -4 }, { 17651, 10, -4 }, { -8395, 10, -4 }, { -7008, 10, -4 }, { 6964, 10, -4 }, { -5292, 10, -4 }, { 10915, 10, -4 }, { 4819, 10, -4 }, { -13172, 10, -4 }, { -12465, 10, -4 }, { 9769, 10, -4 }, { 16125, 10, -4 }, { -149, 10, -3 }, { -2742, 10, -4 }, { -14018, 10, -4 }, { 3572, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "038177D600000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1305957, 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 { 50751, 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 { "10006869 2 17758948608214585226", "10050765 1 18410576146754624333", "10411042 1 18122627141630723638", "10483366 6 18338814338471592934", "10871710 139 17836644497968814999", "10937287 8 18122342647275205326", "1100329 8 17690565186809638861", "11014199 57 17980205188470447082", "11578080 2 14999712969110150086", "12107183 9 17981334387345411241", "12788726 201 16530330255167312324", "12925494 130 18267581300571454449", "12978246 48 18411131463654628609", "13140716 1 18192426592008538971", "138480 1 18267020557687046518", "140371 6 17692255136212438759", "14114211 68 18045245927022950420", "144659 178 17618509779173685636", "14790565 3 18050572047094047505", "14955137 171 18409163278196728978", "15081414 286 18268145366857169506", "15082195 135 18268123424280692045", "151778 21 18411135869958452873", "15320467 1 18410855499005056685", "15400415 2 18194963174193551033", "16087824 20 17474389076011856653", "17844677 252 18339367336569395331", "18785283 64 18409445873653553450", "20465049 17 18339938111725928636", "21033648 29 17628044851267988323", "21033650 10 16960993511356013708", "21065198 57 18266177228327529043", "21133410 127 18113896091445885765", "21860390 5 18128813040997125366", "23559900 14 18193270794048536971", "23845131 108 18118964930212200667", "24771293 8 18200572767260566778", "4015057 19 18194107539920009285", "5265222 85 18047488982742689780", "5776283 40 18193576668993225044", "6371009 1 18051667104962069854", "6443956 14 18193275183230514646", "7808743 9 17762335112812702744", "9777508 108 17548131586088958872", "9981440 41 18193268830762952802" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56426, 10, -2 }, { 1134, 10, -2 }, { 697, 10, -2 }, { 89, 10, -2 }, { 1546, 10, -2 }, { 21, 10, -2 }, { -22, 10, -2 }, { 435, 10, -2 }, { -8, 10, -1 }, { -766, 10, -2 }, { 43, 10, -2 }, { -48, 10, -2 }, { 9, 10, -2 }, { 25, 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 { 1219329, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3095, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 106, 145, 142, 120, 66, 112, 82, 19, 38, 140, 100, 37, 132, 116, 126, 48, 50, 67, 71, 96, 65, 134, 30, 78, 85, 143, 31, 86, 114, 99, 130, 24, 60, 125, 118, 62, 91, 25, 49, 21, 123, 79, 128, 68, 87, 83, 88, 15, 69, 52, 59, 2, 72, 16, 127, 74, 122, 138, 41, 111, 23, 131, 117, 115, 61, 77, 32, 90, 42, 107, 55, 94, 76, 63, 6, 9, 141, 17, 46, 89, 103, 144, 58, 75, 97, 56, 129, 146, 40, 53, 113, 34, 147, 73, 110, 80, 27, 104, 36, 28, 95, 4, 81, 47, 8, 35, 51, 14, 29, 102, 44, 101, 136, 109, 137, 119, 98, 70, 26, 33, 45, 39, 18, 133, 57, 108, 20, 121, 92, 64, 124, 93, 12, 139, 43, 105, 10, 84, 22, 11, 1, 54, 5, 13, 135, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.36", "10 0.09", "11 -0.15", "12 -0.15", "13 0.54", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.06", "18 -0.15", "19 0.08", "2 -0.36", "20 0.18", "21 0.08", "22 -0.15", "23 0.1", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.28", "29 0.28", "3 -0.57", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.4", "46 0.4", "5 -0.63", "6 -0.9", "7 0.09", "8 0.12", "9 0.3" } }, { 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 { 7, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 cation", "1 6 donor", "6 10 16 18 19 21 22 rings", "6 20 23 24 25 26 27 rings", "6 7 8 11 12 14 15 rings" } } }, count { heavy-atom 29, 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 9 } } }