PC-Compounds ::= { { id { id cid 29055025 }, 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 }, element { s, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 19, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 21, 10, 16, 20, 26, 29, 28, 30, 11, 14, 15, 15, 18, 44, 18, 19, 21, 20, 21, 47, 11, 12, 31, 32, 33, 13, 34, 35, 16, 36, 37, 17, 38, 39, 40, 41, 42, 43, 18, 20, 22, 45, 46, 23, 48, 49, 24, 25, 26, 50, 27, 51, 28, 28, 52, 53, 54, 55, 56, 57, 58 }, order { double, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 11, bottom 12, below 31, 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 }, conformers { { x { { 31073, 10, -4 }, { -65657, 10, -4 }, { -12911, 10, -4 }, { 25016, 10, -4 }, { 52642, 10, -4 }, { -31563, 10, -4 }, { -11668, 10, -4 }, { 854, 10, -3 }, { 6972, 10, -4 }, { -51347, 10, -4 }, { -46085, 10, -4 }, { -46055, 10, -4 }, { -57007, 10, -4 }, { -2726, 10, -3 }, { -2579, 10, -3 }, { -69421, 10, -4 }, { -125, 10, -2 }, { -5119, 10, -4 }, { 15751, 10, -4 }, { -6409, 10, -4 }, { 14946, 10, -4 }, { 19044, 10, -4 }, { 2797, 10, -3 }, { 2236, 10, -3 }, { 41834, 10, -4 }, { 30614, 10, -4 }, { 50088, 10, -4 }, { 44477, 10, -4 }, { 1077, 10, -3 }, { 66694, 10, -4 }, { -49257, 10, -4 }, { -49121, 10, -4 }, { -51051, 10, -4 }, { -45282, 10, -4 }, { -36276, 10, -4 }, { -55972, 10, -4 }, { -57114, 10, -4 }, { -33074, 10, -4 }, { -29191, 10, -4 }, { -27263, 10, -4 }, { -31272, 10, -4 }, { -77557, 10, -4 }, { -73032, 10, -4 }, { -6759, 10, -4 }, { 9836, 10, -4 }, { 25018, 10, -4 }, { 11464, 10, -4 }, { 24012, 10, -4 }, { 10018, 10, -4 }, { 11533, 10, -4 }, { 46312, 10, -4 }, { 60755, 10, -4 }, { 8056, 10, -4 }, { 6667, 10, -4 }, { 6365, 10, -4 }, { 71652, 10, -4 }, { 69742, 10, -4 }, { 70043, 10, -4 } }, y { { -25745, 10, -4 }, { 8211, 10, -4 }, { -14265, 10, -4 }, { 26273, 10, -4 }, { 24291, 10, -4 }, { -5246, 10, -4 }, { -164, 10, -2 }, { -20763, 10, -4 }, { -19382, 10, -4 }, { 7533, 10, -4 }, { -432, 10, -3 }, { 20894, 10, -4 }, { 30273, 10, -4 }, { -11136, 10, -4 }, { -13058, 10, -4 }, { 21953, 10, -4 }, { -14967, 10, -4 }, { -17357, 10, -4 }, { -23131, 10, -4 }, { -16093, 10, -4 }, { -21828, 10, -4 }, { -10178, 10, -4 }, { -977, 10, -4 }, { 8523, 10, -4 }, { -1968, 10, -4 }, { 17031, 10, -4 }, { 6542, 10, -4 }, { 16041, 10, -4 }, { 26625, 10, -4 }, { 22627, 10, -4 }, { 6384, 10, -4 }, { -2968, 10, -4 }, { -13584, 10, -4 }, { 21087, 10, -4 }, { 23441, 10, -4 }, { 32416, 10, -4 }, { 39777, 10, -4 }, { -20155, 10, -4 }, { -3786, 10, -4 }, { -7516, 10, -4 }, { -22514, 10, -4 }, { 24447, 10, -4 }, { 23133, 10, -4 }, { -18889, 10, -4 }, { -29864, 10, -4 }, { -28646, 10, -4 }, { -2017, 10, -3 }, { -12668, 10, -4 }, { -4687, 10, -4 }, { 8906, 10, -4 }, { -9349, 10, -4 }, { 5196, 10, -4 }, { 34518, 10, -4 }, { 17267, 10, -4 }, { 29372, 10, -4 }, { 2999, 10, -3 }, { 24813, 10, -4 }, { 12744, 10, -4 } }, z { { 12596, 10, -4 }, { -237, 10, -4 }, { 31046, 10, -4 }, { 9336, 10, -4 }, { 6989, 10, -4 }, { -5958, 10, -4 }, { -161, 10, -2 }, { -2786, 10, -4 }, { 20784, 10, -4 }, { 949, 10, -4 }, { -6908, 10, -4 }, { -3967, 10, -4 }, { 452, 10, -4 }, { 6848, 10, -4 }, { -16987, 10, -4 }, { -1977, 10, -4 }, { 731, 10, -3 }, { -3827, 10, -4 }, { -15429, 10, -4 }, { 20792, 10, -4 }, { 9696, 10, -4 }, { -2281, 10, -3 }, { -14849, 10, -4 }, { -6312, 10, -4 }, { -16032, 10, -4 }, { 104, 10, -3 }, { -8682, 10, -4 }, { -145, 10, -4 }, { 9967, 10, -4 }, { 5202, 10, -4 }, { 11653, 10, -4 }, { -17386, 10, -4 }, { -373, 10, -3 }, { -14907, 10, -4 }, { 217, 10, -4 }, { 11155, 10, -4 }, { -4944, 10, -4 }, { 9194, 10, -4 }, { 14742, 10, -4 }, { -26332, 10, -4 }, { -1807, 10, -3 }, { 4892, 10, -4 }, { -12249, 10, -4 }, { -2458, 10, -3 }, { -2175, 10, -3 }, { -13594, 10, -4 }, { 29866, 10, -4 }, { -32278, 10, -4 }, { -25709, 10, -4 }, { -5853, 10, -4 }, { -22635, 10, -4 }, { -10098, 10, -4 }, { 17056, 10, -4 }, { 13919, 10, -4 }, { 321, 10, -4 }, { 11615, 10, -4 }, { -5089, 10, -4 }, { 8536, 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 "01BB583100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 995333, 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 { 66019, 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 18191296084060698189", "10692045 39 17676478411628039090", "10816530 90 18054227619079440913", "11070050 100 17313107415049565107", "11578080 2 17532111473733060562", "11954058 11 8790877489007639231", "12633257 1 16515965981473912886", "12895836 83 18131630097726002991", "12895837 130 18270119165832291156", "13402501 40 18341896298632637389", "14251764 30 8862676693792483124", "14705955 166 17534916478108232905", "14739800 52 18262232227682507953", "14747282 305 16515950502406777066", "14849402 71 17895480228480244350", "14904525 67 18055079766561543505", "16112460 7 18114748251432535532", "1813 80 12319734739770408251", "19438510 23 18409449180751491097", "19752476 56 18337112271957767567", "20511986 3 17346310553596225758", "20715895 44 18131070433137667764", "21033648 29 18261120728890835558", "21475661 188 18337114552448375460", "22122407 14 18119819002408766225", "244849 19 18190205454003530699", "2838139 119 18271238447500264532", "3411729 13 18408601439837646044", "34797466 226 17988650641132568007", "427121 178 17603590707342929527", "5104073 3 17749389256727654987", "513532 50 17703495645462603608", "5385378 56 17894907408882108506", "57527295 17 18335706091793229838", "57527573 199 18259987097837385100", "5895379 119 17771065990586842569" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57783, 10, -2 }, { 1419, 10, -2 }, { 37, 10, -1 }, { 202, 10, -2 }, { 1369, 10, -2 }, { 128, 10, -2 }, { -47, 10, -2 }, { 1547, 10, -2 }, { 132, 10, -2 }, { -105, 10, -2 }, { -117, 10, -2 }, { -83, 10, -2 }, { -151, 10, -2 }, { 62, 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 { 1215765, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3286, 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 "2012.02.08" }, value ivec { 1, 44, 35, 28, 27, 130, 116, 50, 84, 128, 92, 85, 103, 59, 114, 122, 109, 82, 39, 77, 101, 110, 51, 38, 120, 54, 32, 53, 105, 112, 70, 72, 73, 97, 74, 83, 15, 79, 125, 25, 127, 131, 52, 41, 19, 80, 129, 124, 14, 56, 119, 62, 78, 20, 67, 121, 34, 11, 118, 68, 90, 22, 9, 115, 31, 133, 55, 33, 48, 96, 126, 23, 21, 91, 88, 12, 60, 75, 111, 16, 66, 43, 8, 108, 61, 49, 98, 89, 26, 132, 7, 10, 57, 64, 117, 13, 3, 18, 69, 6, 45, 37, 36, 123, 106, 46, 65, 24, 94, 47, 99, 93, 30, 40, 2, 76, 58, 100, 102, 63, 81, 107, 71, 4, 95, 104, 42, 113, 5, 17, 86, 29, 87 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.38", "10 0.28", "11 0.27", "14 0.41", "15 0.64", "16 0.28", "17 -0.12", "18 0.21", "19 0.3", "2 -0.56", "20 0.62", "21 0.5", "22 0.14", "23 -0.14", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 0.08", "29 0.28", "3 -0.57", "30 0.28", "4 -0.36", "44 0.4", "47 0.37", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "6 -0.81", "7 -0.87", "8 -0.47", "9 -0.49" } }, { 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 { 88, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 cation", "1 7 donor", "1 9 donor", "5 2 10 12 13 16 rings", "6 23 24 25 26 27 28 rings", "6 6 7 14 15 17 18 rings", "6 8 9 17 18 20 21 rings" } } }, count { heavy-atom 30, 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 8 } } }