PC-Compounds ::= { { id { id cid 51361581 }, 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 }, element { s, f, f, f, f, 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, 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 } }, bonds { aid1 { 1, 1, 1, 2, 3, 4, 5, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 32, 32, 33, 33, 33, 34, 34, 35, 35, 37, 38, 38, 39 }, aid2 { 6, 9, 17, 36, 36, 36, 37, 20, 59, 28, 12, 14, 18, 24, 28, 33, 62, 13, 16, 40, 15, 18, 15, 41, 42, 19, 20, 43, 44, 21, 22, 23, 25, 24, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 28, 26, 27, 29, 57, 30, 58, 31, 32, 31, 60, 61, 34, 35, 36, 63, 64, 37, 65, 38, 66, 39, 39, 67, 68 }, order { double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 1, above 6, top 9, bottom 17, below -1, parity any, type tetrahedral }, tetrahedral { center 12, above 9, top 13, bottom 16, below 40, 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, 65, 66, 67, 68 }, conformers { { x { { -1683, 10, -4 }, { 81653, 10, -4 }, { 6848, 10, -3 }, { 73964, 10, -4 }, { -56316, 10, -4 }, { 9555, 10, -4 }, { -35365, 10, -4 }, { 37412, 10, -4 }, { 1069, 10, -4 }, { 13878, 10, -4 }, { 47187, 10, -4 }, { -6504, 10, -4 }, { 3975, 10, -4 }, { 14821, 10, -4 }, { 16288, 10, -4 }, { -14571, 10, -4 }, { -866, 10, -4 }, { 3125, 10, -4 }, { 27538, 10, -4 }, { -27963, 10, -4 }, { 13589, 10, -4 }, { -10018, 10, -4 }, { -5691, 10, -4 }, { 25753, 10, -4 }, { -9231, 10, -4 }, { -19768, 10, -4 }, { -10641, 10, -4 }, { 37049, 10, -4 }, { -31714, 10, -4 }, { -22587, 10, -4 }, { -33124, 10, -4 }, { -42648, 10, -4 }, { 58926, 10, -4 }, { -44249, 10, -4 }, { -51573, 10, -4 }, { 70817, 10, -4 }, { -54773, 10, -4 }, { -62099, 10, -4 }, { -63698, 10, -4 }, { -12864, 10, -4 }, { 16426, 10, -4 }, { 22448, 10, -4 }, { -1696, 10, -3 }, { -9068, 10, -4 }, { 37094, 10, -4 }, { -27296, 10, -4 }, { -33604, 10, -4 }, { 1416, 10, -3 }, { 2059, 10, -3 }, { 1738, 10, -3 }, { -9825, 10, -4 }, { -20421, 10, -4 }, { -6957, 10, -4 }, { -7906, 10, -4 }, { -15121, 10, -4 }, { 1627, 10, -4 }, { -18272, 10, -4 }, { -2558, 10, -4 }, { -44014, 10, -4 }, { -23708, 10, -4 }, { -42338, 10, -4 }, { 45886, 10, -4 }, { 56467, 10, -4 }, { 61172, 10, -4 }, { -37678, 10, -4 }, { -50546, 10, -4 }, { -6901, 10, -3 }, { -71881, 10, -4 } }, y { { 42536, 10, -4 }, { -26062, 10, -4 }, { -1266, 10, -3 }, { -8053, 10, -4 }, { -2935, 10, -4 }, { 46543, 10, -4 }, { 16042, 10, -4 }, { -29384, 10, -4 }, { 28422, 10, -4 }, { -16091, 10, -4 }, { -1759, 10, -3 }, { 15994, 10, -4 }, { 5339, 10, -4 }, { 24735, 10, -4 }, { 10398, 10, -4 }, { 17848, 10, -4 }, { 52825, 10, -4 }, { -7875, 10, -4 }, { 242, 10, -3 }, { 24418, 10, -4 }, { 57383, 10, -4 }, { 6494, 10, -3 }, { 4448, 10, -3 }, { -1074, 10, -3 }, { -14329, 10, -4 }, { -14992, 10, -4 }, { -19911, 10, -4 }, { -1988, 10, -3 }, { -21236, 10, -4 }, { -26156, 10, -4 }, { -26818, 10, -4 }, { -21927, 10, -4 }, { -25922, 10, -4 }, { -11893, 10, -4 }, { -3264, 10, -3 }, { -18058, 10, -4 }, { -12571, 10, -4 }, { -33316, 10, -4 }, { -23285, 10, -4 }, { 13749, 10, -4 }, { 2565, 10, -3 }, { 3049, 10, -3 }, { 8124, 10, -4 }, { 2287, 10, -3 }, { 6562, 10, -4 }, { 34299, 10, -4 }, { 2537, 10, -3 }, { 63903, 10, -4 }, { 49207, 10, -4 }, { 63217, 10, -4 }, { 71547, 10, -4 }, { 61878, 10, -4 }, { 70879, 10, -4 }, { 51282, 10, -4 }, { 39208, 10, -4 }, { 37609, 10, -4 }, { -10953, 10, -4 }, { -19441, 10, -4 }, { 20265, 10, -4 }, { -30428, 10, -4 }, { -315, 10, -2 }, { -10438, 10, -4 }, { -33909, 10, -4 }, { -3056, 10, -3 }, { -3278, 10, -4 }, { -4084, 10, -3 }, { -41691, 10, -4 }, { -23818, 10, -4 } }, z { { 9057, 10, -4 }, { -12222, 10, -4 }, { -23284, 10, -4 }, { -2632, 10, -4 }, { -30888, 10, -4 }, { 18123, 10, -4 }, { 4914, 10, -4 }, { 12479, 10, -4 }, { 637, 10, -4 }, { 8275, 10, -4 }, { -4928, 10, -4 }, { 3575, 10, -4 }, { 453, 10, -3 }, { -3326, 10, -4 }, { 548, 10, -4 }, { 16437, 10, -4 }, { -5806, 10, -4 }, { 8249, 10, -4 }, { 337, 10, -4 }, { 13684, 10, -4 }, { -8014, 10, -4 }, { -3786, 10, -4 }, { -17709, 10, -4 }, { 4338, 10, -4 }, { 11951, 10, -4 }, { 2835, 10, -4 }, { 24658, 10, -4 }, { 4455, 10, -4 }, { 6423, 10, -4 }, { 28246, 10, -4 }, { 1913, 10, -3 }, { -3027, 10, -4 }, { -6217, 10, -4 }, { -12584, 10, -4 }, { -2599, 10, -4 }, { -11131, 10, -4 }, { -21713, 10, -4 }, { -11728, 10, -4 }, { -21286, 10, -4 }, { -5065, 10, -4 }, { -14101, 10, -4 }, { 2029, 10, -4 }, { 2081, 10, -3 }, { 24481, 10, -4 }, { -2627, 10, -4 }, { 9115, 10, -4 }, { 2302, 10, -3 }, { -16819, 10, -4 }, { -9805, 10, -4 }, { 457, 10, -4 }, { -12527, 10, -4 }, { -2167, 10, -4 }, { 4908, 10, -4 }, { -2606, 10, -3 }, { -15785, 10, -4 }, { -2198, 10, -3 }, { -7152, 10, -4 }, { 31918, 10, -4 }, { 3534, 10, -4 }, { 38169, 10, -4 }, { 22481, 10, -4 }, { -12015, 10, -4 }, { -13286, 10, -4 }, { 3441, 10, -4 }, { -13227, 10, -4 }, { 4454, 10, -4 }, { -11446, 10, -4 }, { -28405, 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 "030FB72D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 133148, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50832, 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 { "10556698 54 17683197574951914367", "11115154 58 18411134732446169047", "11297010 23 16099095627070272020", "11331351 85 17916044415723517593", "11720765 8 18265593524885918025", "11991303 11 17834965161486959332", "12788726 201 18189331260707382690", "131258 43 18200603600450645180", "13540713 4 17608092297564312347", "13757389 114 18124608478404798280", "13782708 43 17704075054380341830", "14068700 675 18131072649140611835", "14114206 34 18187367584284343451", "14415360 78 16468126497866182009", "14508225 48 18410294722220158472", "14556957 393 18261692397633045806", "14790565 3 17324372809619797984", "15198563 99 18339080389387424076", "15264996 163 18189899726011105117", "15876981 60 18337403642702613764", "15979999 66 18338513148824684956", "16087824 20 18191598450138398121", "16988056 13 18191289675763757637", "18365409 1 18120096074337370236", "19311894 1 18266446613134279839", "20775438 99 17478580848719759031", "21583282 1 17914330436584766964", "21859007 373 17179666569436153421", "21927370 108 18337127703817915475", "23536364 44 18334007277307768735", "23559900 14 18045778150848693299", "23929065 36 18192975055733077594", "376196 1 17323220989305736409", "4017518 198 16610246522307513066", "4353968 344 18267586815631573238", "4394409 98 17396154890270664020", "508180 173 18187637029674719467", "5969126 39 18341335505290634814" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 74481, 10, -2 }, { 1452, 10, -2 }, { 831, 10, -2 }, { 225, 10, -2 }, { 1266, 10, -2 }, { 1779, 10, -2 }, { -13, 10, -2 }, { -2552, 10, -2 }, { -1289, 10, -2 }, { 402, 10, -2 }, { -63, 10, -2 }, { -249, 10, -2 }, { -101, 10, -2 }, { 83, 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 { 1602724, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4166, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 37, 35, 48, 42, 24, 21, 9, 8, 40, 46, 36, 29, 22, 7, 18, 41, 12, 10, 44, 50, 17, 47, 28, 11, 4, 32, 39, 6, 3, 43, 30, 38, 15, 5, 45, 19, 34, 2, 49, 27, 26, 33, 31, 25, 20, 14, 16, 23, 13 } } } } }, 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 0.37", "10 -0.62", "11 -0.73", "12 0.41", "13 -0.14", "14 0.41", "15 -0.14", "17 0.19", "18 0.31", "19 -0.15", "2 -0.34", "20 0.28", "24 0.4", "26 -0.15", "27 -0.15", "28 0.54", "3 -0.34", "30 -0.15", "31 -0.15", "33 0.3", "34 -0.15", "35 -0.15", "36 1.02", "37 0.19", "38 -0.15", "39 -0.15", "4 -0.34", "45 0.15", "5 -0.19", "57 0.15", "58 0.15", "59 0.4", "6 -0.5", "60 0.15", "61 0.15", "62 0.37", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "7 -0.68", "8 -0.57", "9 -0.6" } }, { 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 { 106, 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 { "10", "1 10 acceptor", "1 11 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "4 17 21 22 23 hydrophobe", "5 9 12 13 14 15 rings", "6 10 13 15 18 19 24 rings", "6 25 26 27 29 30 31 rings", "6 32 34 35 37 38 39 rings" } } }, count { heavy-atom 39, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }