PC-Compounds ::= { { id { id cid 68056997 }, 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 }, element { f, f, f, o, n, n, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 19, 21, 22, 23, 24, 24, 24, 25, 26, 27, 28, 28, 29, 29, 29, 30, 31 }, aid2 { 32, 32, 32, 20, 13, 20, 34, 14, 21, 24, 18, 21, 17, 22, 15, 26, 23, 25, 25, 27, 46, 27, 31, 15, 16, 33, 18, 19, 23, 35, 36, 37, 19, 20, 22, 38, 39, 40, 41, 42, 43, 44, 26, 45, 28, 30, 47, 30, 31, 32, 48, 49 }, order { single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 15, bottom 16, below 33, parity any, 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 }, conformers { { x { { -92125, 10, -4 }, { -80755, 10, -4 }, { -88162, 10, -4 }, { 3868, 10, -3 }, { 25387, 10, -4 }, { 79171, 10, -4 }, { 74621, 10, -4 }, { 43734, 10, -4 }, { -413, 10, -4 }, { -20613, 10, -4 }, { -34683, 10, -4 }, { -47268, 10, -4 }, { 14726, 10, -4 }, { 66986, 10, -4 }, { 1337, 10, -4 }, { 17847, 10, -4 }, { 46777, 10, -4 }, { 64374, 10, -4 }, { 58303, 10, -4 }, { 36824, 10, -4 }, { 83321, 10, -4 }, { 52475, 10, -4 }, { -8584, 10, -4 }, { 86455, 10, -4 }, { -22364, 10, -4 }, { -12442, 10, -4 }, { -46592, 10, -4 }, { -56974, 10, -4 }, { -69889, 10, -4 }, { -68812, 10, -4 }, { -5893, 10, -3 }, { -82416, 10, -4 }, { 14406, 10, -4 }, { 24677, 10, -4 }, { 18889, 10, -4 }, { 9892, 10, -4 }, { 27245, 10, -4 }, { 60487, 10, -4 }, { 92709, 10, -4 }, { 49667, 10, -4 }, { -7302, 10, -4 }, { 95857, 10, -4 }, { 80313, 10, -4 }, { 88499, 10, -4 }, { -13707, 10, -4 }, { -34854, 10, -4 }, { -56096, 10, -4 }, { -7708, 10, -3 }, { -59181, 10, -4 } }, y { { -16277, 10, -4 }, { -2493, 10, -3 }, { -4602, 10, -4 }, { 1589, 10, -3 }, { 13654, 10, -4 }, { -14646, 10, -4 }, { -22434, 10, -4 }, { -2427, 10, -4 }, { 1821, 10, -3 }, { 9482, 10, -4 }, { 5741, 10, -4 }, { -311, 10, -4 }, { 22356, 10, -4 }, { -9315, 10, -4 }, { 17847, 10, -4 }, { 36892, 10, -4 }, { 2168, 10, -4 }, { -14322, 10, -4 }, { -842, 10, -4 }, { 10945, 10, -4 }, { -22408, 10, -4 }, { -10687, 10, -4 }, { 13561, 10, -4 }, { -12498, 10, -4 }, { 9847, 10, -4 }, { 14132, 10, -4 }, { 941, 10, -4 }, { -2219, 10, -4 }, { -8393, 10, -4 }, { -6968, 10, -4 }, { -4958, 10, -4 }, { -13427, 10, -4 }, { 21737, 10, -4 }, { 9565, 10, -4 }, { 38282, 10, -4 }, { 43568, 10, -4 }, { 40108, 10, -4 }, { 2961, 10, -4 }, { -27777, 10, -4 }, { -14127, 10, -4 }, { 1322, 10, -3 }, { -18063, 10, -4 }, { -16032, 10, -4 }, { -1806, 10, -4 }, { 14479, 10, -4 }, { 6079, 10, -4 }, { -109, 10, -3 }, { -9501, 10, -4 }, { -5855, 10, -4 } }, z { { -1224, 10, -4 }, { 15166, 10, -4 }, { 16687, 10, -4 }, { 20029, 10, -4 }, { 1161, 10, -4 }, { 6523, 10, -4 }, { -13796, 10, -4 }, { -9566, 10, -4 }, { -1321, 10, -3 }, { 4181, 10, -4 }, { -1474, 10, -3 }, { 4454, 10, -4 }, { 5579, 10, -4 }, { 3195, 10, -4 }, { 149, 10, -4 }, { 2086, 10, -4 }, { 2825, 10, -4 }, { -9519, 10, -4 }, { 9939, 10, -4 }, { 8765, 10, -4 }, { -3943, 10, -4 }, { -15833, 10, -4 }, { 869, 10, -3 }, { 18805, 10, -4 }, { -9177, 10, -4 }, { -1772, 10, -3 }, { -899, 10, -3 }, { -17605, 10, -4 }, { 1723, 10, -4 }, { -12067, 10, -4 }, { 9473, 10, -4 }, { 7959, 10, -4 }, { 16535, 10, -4 }, { -812, 10, -3 }, { -8737, 10, -4 }, { 5571, 10, -4 }, { 6708, 10, -4 }, { 19831, 10, -4 }, { -3851, 10, -4 }, { -25707, 10, -4 }, { 19444, 10, -4 }, { 18503, 10, -4 }, { 27124, 10, -4 }, { 19782, 10, -4 }, { -2848, 10, -3 }, { -24897, 10, -4 }, { -28362, 10, -4 }, { -18641, 10, -4 }, { 2029, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040E77A500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 778223, 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 { 61398, 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 12823294606639300528", "10280341 67 13829310312291125227", "10533779 47 17274838934436384503", "10666366 153 18187076257581129253", "10740516 88 18262249879830153651", "11297010 23 12901543504442726560", "11411753 29 18333724719541020141", "11456790 92 16917352563013550987", "11761917 87 18411991273489813827", "11828532 37 18260555566860796050", "12047536 79 13469864549799473404", "12124843 1 14851886907636418070", "131258 43 17749400294414239732", "13150687 139 13045944565014504104", "13533116 47 18059571442467734104", "13627175 4 18187634834773150491", "13668630 136 18186799188539302169", "13673619 4 18333729113218281997", "13685833 64 18272083886390792380", "13782708 43 18334568088499163669", "14347424 109 17418091061370650080", "14359421 15 17894909582004205274", "14931854 50 13695587724624974534", "150020 25 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"Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59101, 10, -2 }, { 3153, 10, -2 }, { 266, 10, -2 }, { 172, 10, -2 }, { 1674, 10, -2 }, { 128, 10, -2 }, { 5, 10, -2 }, { -3153, 10, -2 }, { -779, 10, -2 }, { -219, 10, -2 }, { -19, 10, -2 }, { 25, 10, -2 }, { -24, 10, -2 }, { 255, 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 { 1296711, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 321, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 50, 20, 52, 17, 29, 45, 54, 32, 41, 8, 5, 11, 25, 44, 46, 28, 19, 34, 43, 39, 48, 16, 22, 15, 49, 3, 21, 35, 2, 13, 4, 33, 37, 24, 7, 6, 47, 26, 42, 18, 53, 30, 51, 14, 38, 9, 12, 23, 31, 36, 40, 10, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.34", "10 -0.62", "11 -0.6", "12 -0.62", "13 0.44", "14 -0.15", "15 0.17", "17 0.4", "18 0.23", "19 -0.15", "2 -0.34", "20 0.54", "21 0.04", "22 0.16", "23 0.16", "24 0.26", "25 0.41", "26 0.16", "27 0.41", "28 -0.15", "29 -0.14", "3 -0.34", "30 -0.15", "31 0.16", "32 1.16", "34 0.37", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "45 0.15", "46 0.4", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "6 0.05", "7 -0.57", "8 -0.62", "9 -0.62" } }, { 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 { "12", "1 11 donor", "1 4 acceptor", "1 5 donor", "1 8 acceptor", "1 9 acceptor", "3 10 11 25 cation", "3 11 12 27 cation", "3 6 7 21 cation", "5 6 7 14 18 21 rings", "6 12 27 28 29 30 31 rings", "6 8 14 17 18 19 22 rings", "6 9 10 15 23 25 26 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }