PC-Compounds ::= { { id { id cid 41316073 }, 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 }, element { o, o, o, o, o, 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, 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 }, charge { { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 29, 29, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 11, 12, 16, 22, 15, 51, 28, 33, 28, 7, 8, 9, 35, 10, 13, 36, 11, 37, 38, 12, 39, 40, 14, 15, 41, 42, 43, 44, 20, 21, 16, 18, 17, 19, 19, 25, 22, 28, 26, 23, 45, 24, 46, 29, 27, 47, 27, 48, 30, 49, 31, 50, 32, 52, 53, 54, 31, 55, 56, 57, 58, 59, 34, 60, 61, 62, 63, 64 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 10, bottom 13, below 36, 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, 63, 64 }, conformers { { x { { 18635, 10, -4 }, { -26668, 10, -4 }, { -10592, 10, -4 }, { 14602, 10, -4 }, { 14139, 10, -4 }, { 9304, 10, -4 }, { 7896, 10, -4 }, { 23621, 10, -4 }, { 3533, 10, -4 }, { -6279, 10, -4 }, { 23978, 10, -4 }, { 493, 10, -3 }, { 17175, 10, -4 }, { -10858, 10, -4 }, { -15227, 10, -4 }, { -24161, 10, -4 }, { -2864, 10, -3 }, { -5066, 10, -4 }, { -33408, 10, -4 }, { 28097, 10, -4 }, { 14739, 10, -4 }, { -15063, 10, -4 }, { 36583, 10, -4 }, { 23223, 10, -4 }, { -37647, 10, -4 }, { -46784, 10, -4 }, { 34144, 10, -4 }, { 8408, 10, -4 }, { -15587, 10, -4 }, { -50943, 10, -4 }, { -55488, 10, -4 }, { 43214, 10, -4 }, { 2812, 10, -3 }, { 28068, 10, -4 }, { 4151, 10, -4 }, { 11694, 10, -4 }, { 27379, 10, -4 }, { 29491, 10, -4 }, { 9236, 10, -4 }, { -6983, 10, -4 }, { 34332, 10, -4 }, { 18436, 10, -4 }, { -1002, 10, -4 }, { 136, 10, -3 }, { 30378, 10, -4 }, { 6469, 10, -4 }, { 45096, 10, -4 }, { 21231, 10, -4 }, { -3479, 10, -3 }, { -50458, 10, -4 }, { -15285, 10, -4 }, { -9354, 10, -4 }, { -25806, 10, -4 }, { -11983, 10, -4 }, { -57794, 10, -4 }, { -65837, 10, -4 }, { 39646, 10, -4 }, { 43696, 10, -4 }, { 53438, 10, -4 }, { 33007, 10, -4 }, { 33698, 10, -4 }, { 23151, 10, -4 }, { 22491, 10, -4 }, { 38269, 10, -4 } }, y { { 39321, 10, -4 }, { -25468, 10, -4 }, { 26496, 10, -4 }, { -33632, 10, -4 }, { -19023, 10, -4 }, { 21094, 10, -4 }, { 7659, 10, -4 }, { 25911, 10, -4 }, { 21239, 10, -4 }, { 3821, 10, -4 }, { 39725, 10, -4 }, { 35293, 10, -4 }, { 6108, 10, -4 }, { -9375, 10, -4 }, { 13684, 10, -4 }, { -1221, 10, -3 }, { 10688, 10, -4 }, { -21673, 10, -4 }, { -2554, 10, -4 }, { -2542, 10, -4 }, { 1335, 10, -3 }, { -31087, 10, -4 }, { -3948, 10, -4 }, { 11943, 10, -4 }, { 20491, 10, -4 }, { -5839, 10, -4 }, { 3294, 10, -4 }, { -24346, 10, -4 }, { -45505, 10, -4 }, { 17219, 10, -4 }, { 4116, 10, -4 }, { 1786, 10, -4 }, { -37158, 10, -4 }, { -48877, 10, -4 }, { 28013, 10, -4 }, { 1071, 10, -4 }, { 26774, 10, -4 }, { 187, 10, -2 }, { 14022, 10, -4 }, { 18289, 10, -4 }, { 43203, 10, -4 }, { 47066, 10, -4 }, { 42537, 10, -4 }, { 35526, 10, -4 }, { -7934, 10, -4 }, { 20269, 10, -4 }, { -10669, 10, -4 }, { 17647, 10, -4 }, { 30899, 10, -4 }, { -16, 10, -1 }, { 3094, 10, -3 }, { -48013, 10, -4 }, { -48746, 10, -4 }, { -51227, 10, -4 }, { 24943, 10, -4 }, { 1679, 10, -4 }, { -6272, 10, -4 }, { 11042, 10, -4 }, { -531, 10, -4 }, { -39991, 10, -4 }, { -2873, 10, -3 }, { -46219, 10, -4 }, { -57298, 10, -4 }, { -52153, 10, -4 } }, z { { 30478, 10, -4 }, { 2048, 10, -4 }, { -4545, 10, -4 }, { 3086, 10, -4 }, { 2087, 10, -3 }, { 1085, 10, -3 }, { 4293, 10, -4 }, { 10927, 10, -4 }, { 24811, 10, -4 }, { 1339, 10, -4 }, { 1724, 10, -3 }, { 30411, 10, -4 }, { -773, 10, -3 }, { 2882, 10, -4 }, { -3094, 10, -4 }, { -55, 10, -4 }, { -602, 10, -3 }, { 6989, 10, -4 }, { -452, 10, -3 }, { -704, 10, -3 }, { -19399, 10, -4 }, { 63, 10, -2 }, { -18021, 10, -4 }, { -3038, 10, -3 }, { -10454, 10, -4 }, { -7383, 10, -4 }, { -29691, 10, -4 }, { 11126, 10, -4 }, { 9167, 10, -4 }, { -13297, 10, -4 }, { -11769, 10, -4 }, { -41433, 10, -4 }, { 6214, 10, -4 }, { 15798, 10, -4 }, { 5276, 10, -4 }, { 12036, 10, -4 }, { 717, 10, -4 }, { 16721, 10, -4 }, { 30766, 10, -4 }, { 24364, 10, -4 }, { 17957, 10, -4 }, { 11267, 10, -4 }, { 24703, 10, -4 }, { 40755, 10, -4 }, { 2072, 10, -4 }, { -20323, 10, -4 }, { -17335, 10, -4 }, { -39413, 10, -4 }, { -11689, 10, -4 }, { -6235, 10, -4 }, { -11778, 10, -4 }, { 17807, 10, -4 }, { 1138, 10, -3 }, { 563, 10, -4 }, { -16684, 10, -4 }, { -13995, 10, -4 }, { -47924, 10, -4 }, { -4727, 10, -3 }, { -38258, 10, -4 }, { -3162, 10, -4 }, { 1041, 10, -3 }, { 25212, 10, -4 }, { 11568, 10, -4 }, { 17989, 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 "02766EE900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 991521, 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 { 55958, 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 { "10764073 3 18121748812708181848", "1100329 8 17621306949581523585", "11049842 53 17968370264542263210", "11093857 51 18041557052426627655", "11578080 2 17838643371479935553", "11582403 64 17412715656227589793", "12788726 201 17698190381568026628", "13009979 54 17834959667886664674", "13140716 1 18193820764157044803", "13149001 5 18272379714589186581", "133893 2 17320176055061354654", "13617811 41 18041554854310674973", "14068700 675 17832694682824242742", "14114206 34 17912399521882871172", "14725015 67 17904488750606888290", "14856354 85 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release "2012.11.26" }, value fvec { { 66538, 10, -2 }, { 771, 10, -2 }, { 588, 10, -2 }, { 323, 10, -2 }, { 757, 10, -2 }, { 457, 10, -2 }, { -1, 10, 0 }, { -69, 10, -2 }, { -695, 10, -2 }, { -343, 10, -2 }, { 6, 10, 0 }, { -475, 10, -2 }, { -318, 10, -2 }, { 55, 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 { 1466065, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3599, 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 "2010.05.05" }, value ivec { 1, 6, 5, 4, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.56", "10 -0.14", "11 0.28", "12 0.28", "13 -0.14", "15 0.08", "16 0.14", "18 -0.09", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.04", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.14", "28 0.81", "29 0.18", "3 -0.53", "30 -0.15", "31 -0.15", "32 0.14", "33 0.28", "35 0.45", "4 -0.43", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.45", "55 0.15", "56 0.15", "6 -0.96", "7 0.79", "8 0.5", "9 0.5" } }, { 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 { 72, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 5 acceptor", "1 6 cation", "1 6 donor", "5 2 14 16 18 22 rings", "6 1 6 8 9 11 12 rings", "6 10 14 15 16 17 19 rings", "6 13 20 21 23 24 27 rings", "6 17 19 25 26 30 31 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }