PC-Compounds ::= { { id { id cid 5281329 }, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, element { o, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 22, 62, 3, 4, 6, 13, 5, 8, 30, 7, 12, 31, 7, 32, 33, 10, 34, 35, 36, 37, 9, 14, 10, 11, 38, 39, 15, 16, 18, 21, 23, 40, 41, 42, 43, 17, 44, 45, 17, 19, 20, 46, 47, 48, 49, 50, 51, 22, 52, 53, 22, 54, 55, 56, 57, 58, 59, 24, 60, 25, 61, 26, 27, 63, 28, 29, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, order { 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, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 4, bottom 6, below 13, parity clockwise, type tetrahedral }, tetrahedral { center 3, above 2, top 5, bottom 8, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 2, top 12, bottom 7, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 16, bottom 15, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 4, top 23, bottom 21, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 1, top 20, bottom 19, below 59, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 24, top 26, bottom 27, below 63, parity clockwise, type tetrahedral }, planar { left 23, ltop 12, lbottom 60, right 24, rtop 61, rbottom 25, parity opposite, type planar } }, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 82363, 10, -4 }, { -4037, 10, -4 }, { 3714, 10, -4 }, { -18171, 10, -4 }, { -5147, 10, -4 }, { 2466, 10, -4 }, { -19503, 10, -4 }, { 18422, 10, -4 }, { 24911, 10, -4 }, { 17421, 10, -4 }, { 40031, 10, -4 }, { -29691, 10, -4 }, { -3934, 10, -4 }, { 25264, 10, -4 }, { 46879, 10, -4 }, { 47304, 10, -4 }, { 40066, 10, -4 }, { 4139, 10, -3 }, { 61937, 10, -4 }, { 62556, 10, -4 }, { -27844, 10, -4 }, { 6833, 10, -3 }, { -42834, 10, -4 }, { -52809, 10, -4 }, { -65928, 10, -4 }, { -77952, 10, -4 }, { -67045, 10, -4 }, { -76824, 10, -4 }, { -91336, 10, -4 }, { 3369, 10, -4 }, { -18162, 10, -4 }, { -358, 10, -3 }, { -3231, 10, -4 }, { 1563, 10, -4 }, { -2164, 10, -4 }, { -25126, 10, -4 }, { -24689, 10, -4 }, { 22255, 10, -4 }, { 18208, 10, -4 }, { -30078, 10, -4 }, { -9525, 10, -4 }, { -8386, 10, -4 }, { 6176, 10, -4 }, { 21172, 10, -4 }, { 2316, 10, -3 }, { 44699, 10, -4 }, { 43918, 10, -4 }, { 45395, 10, -4 }, { 3566, 10, -3 }, { 37764, 10, -4 }, { 5176, 10, -3 }, { 65937, 10, -4 }, { 64996, 10, -4 }, { 65581, 10, -4 }, { 66917, 10, -4 }, { -24459, 10, -4 }, { -37327, 10, -4 }, { -20927, 10, -4 }, { 66816, 10, -4 }, { -44098, 10, -4 }, { -51565, 10, -4 }, { 83801, 10, -4 }, { -65806, 10, -4 }, { -78196, 10, -4 }, { -7539, 10, -3 }, { -57976, 10, -4 }, { -68534, 10, -4 }, { -85578, 10, -4 }, { -76126, 10, -4 }, { -68028, 10, -4 }, { -91408, 10, -4 }, { -99634, 10, -4 }, { -93408, 10, -4 } }, y { { 214, 10, -4 }, { 3849, 10, -4 }, { -8316, 10, -4 }, { 522, 10, -4 }, { -20102, 10, -4 }, { 1628, 10, -3 }, { -1468, 10, -3 }, { -8033, 10, -4 }, { 38, 10, -2 }, { 17113, 10, -4 }, { 454, 10, -3 }, { 8547, 10, -4 }, { 4877, 10, -4 }, { -21374, 10, -4 }, { -9187, 10, -4 }, { 13811, 10, -4 }, { -20631, 10, -4 }, { 10159, 10, -4 }, { -9443, 10, -4 }, { 13854, 10, -4 }, { 23499, 10, -4 }, { -24, 10, -3 }, { 3854, 10, -4 }, { -127, 10, -3 }, { -6101, 10, -4 }, { 1878, 10, -4 }, { -21159, 10, -4 }, { 16911, 10, -4 }, { -3173, 10, -4 }, { -8078, 10, -4 }, { 1968, 10, -4 }, { -28833, 10, -4 }, { -23222, 10, -4 }, { 15989, 10, -4 }, { 25626, 10, -4 }, { -16953, 10, -4 }, { -19522, 10, -4 }, { 23278, 10, -4 }, { 22606, 10, -4 }, { 7181, 10, -4 }, { -3242, 10, -4 }, { 14289, 10, -4 }, { 4527, 10, -4 }, { -2699, 10, -3 }, { -27109, 10, -4 }, { 10791, 10, -4 }, { 24181, 10, -4 }, { -30103, 10, -4 }, { 4152, 10, -4 }, { 20474, 10, -4 }, { 10323, 10, -4 }, { -19578, 10, -4 }, { -6546, 10, -4 }, { 18644, 10, -4 }, { 20055, 10, -4 }, { 2549, 10, -3 }, { 28861, 10, -4 }, { 28045, 10, -4 }, { -4284, 10, -4 }, { 4731, 10, -4 }, { -2155, 10, -4 }, { 3917, 10, -4 }, { -4698, 10, -4 }, { 548, 10, -4 }, { -25569, 10, -4 }, { -26417, 10, -4 }, { -23244, 10, -4 }, { 22259, 10, -4 }, { 18879, 10, -4 }, { 21263, 10, -4 }, { -2918, 10, -4 }, { 3022, 10, -4 }, { -13419, 10, -4 } }, z { { 4011, 10, -4 }, { -857, 10, -4 }, { 4687, 10, -4 }, { 4455, 10, -4 }, { 58, 10, -3 }, { 524, 10, -3 }, { 1945, 10, -4 }, { 1367, 10, -4 }, { 57, 10, -4 }, { 1563, 10, -4 }, { -3344, 10, -4 }, { -1418, 10, -4 }, { -16336, 10, -4 }, { 381, 10, -4 }, { -287, 10, -3 }, { 682, 10, -3 }, { -1226, 10, -4 }, { -17691, 10, -4 }, { -3962, 10, -4 }, { 5555, 10, -4 }, { 128, 10, -3 }, { 6385, 10, -4 }, { 4337, 10, -4 }, { -3037, 10, -4 }, { 275, 10, -3 }, { -3051, 10, -4 }, { 86, 10, -4 }, { -242, 10, -4 }, { 2537, 10, -4 }, { 15714, 10, -4 }, { 15379, 10, -4 }, { 7001, 10, -4 }, { -975, 10, -3 }, { 16182, 10, -4 }, { 2051, 10, -4 }, { -7184, 10, -4 }, { 10298, 10, -4 }, { 9213, 10, -4 }, { -789, 10, -3 }, { -12299, 10, -4 }, { -21096, 10, -4 }, { -19718, 10, -4 }, { -20504, 10, -4 }, { -8093, 10, -4 }, { 9491, 10, -4 }, { 17062, 10, -4 }, { 5676, 10, -4 }, { -954, 10, -4 }, { -24864, 10, -4 }, { -1837, 10, -3 }, { -21197, 10, -4 }, { -2623, 10, -4 }, { -14091, 10, -4 }, { -3841, 10, -4 }, { 13485, 10, -4 }, { 11502, 10, -4 }, { -54, 10, -4 }, { -5846, 10, -4 }, { 16463, 10, -4 }, { 15105, 10, -4 }, { -13807, 10, -4 }, { -4865, 10, -4 }, { 13647, 10, -4 }, { -13953, 10, -4 }, { 5625, 10, -4 }, { 3301, 10, -4 }, { -10568, 10, -4 }, { -4088, 10, -4 }, { 10511, 10, -4 }, { -5088, 10, -4 }, { 13485, 10, -4 }, { -104, 10, -3 }, { -692, 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 "0050963100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 715301, 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 { 45775, 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 18261107509292760944", "10050765 1 18122907521627182825", "10299344 5 17917711301754181223", "10411042 1 17979919311986604126", 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18339918341675382833", "23569917 315 18334864909199786258", "3178227 256 18339654416594101995", "335352 9 18410578396895208718", "34797466 226 17203613692159253068", "350125 39 18411698773342518977", "3545911 37 18410855460782315546", "3633792 109 18272092651965252691", "4073 2 18113624525543489755", "4325135 7 18410573985483923095", "4340502 62 18410572894683633686", "5104073 3 18264213512780195880", "59755656 215 18335985294626154319", "59755656 520 16950560025991217171" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59094, 10, -2 }, { 2316, 10, -2 }, { 213, 10, -2 }, { 92, 10, -2 }, { 2631, 10, -2 }, { 27, 10, -2 }, { -3, 10, -1 }, { 7, 10, -2 }, { 154, 10, -2 }, { 2, 10, -1 }, { 1, 10, -1 }, { -64, 10, -2 }, { -2, 10, -1 }, { 28, 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 { 123613, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3355, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 16, 9, 13, 11, 15, 8, 12, 10, 4, 5, 14, 6, 2, 3, 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 { "19", "1 -0.68", "10 0.14", "11 0.28", "12 0.14", "14 0.28", "15 -0.28", "17 -0.29", "19 0.14", "22 0.28", "23 -0.29", "24 -0.29", "25 0.14", "3 0.14", "48 0.15", "60 0.15", "61 0.15", "62 0.4", "8 -0.28", "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 { 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 { "9", "1 1 acceptor", "1 1 donor", "1 21 hydrophobe", "1 27 hydrophobe", "3 26 28 29 hydrophobe", "5 2 3 4 5 7 rings", "6 11 15 16 19 20 22 rings", "6 2 3 6 8 9 10 rings", "6 8 9 11 14 15 17 rings" } } }, count { heavy-atom 29, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }