PC-Compounds ::= { { id { id cid 54661087 }, 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 }, element { o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 35, 35 }, aid2 { 17, 53, 18, 19, 21, 34, 35, 11, 13, 19, 15, 16, 21, 19, 22, 46, 18, 29, 47, 31, 32, 33, 12, 15, 36, 14, 17, 37, 14, 16, 38, 18, 39, 40, 41, 20, 42, 43, 25, 44, 26, 23, 24, 45, 27, 48, 49, 28, 50, 51, 26, 52, 54, 28, 55, 56, 57, 58, 30, 59, 60, 31, 61, 62, 63, 64, 34, 65, 66, 35, 67, 68, 69, 70, 71, 72 }, order { single, single, double, double, 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, double, 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, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 6, top 12, bottom 15, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 17, bottom 14, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 6, top 16, bottom 14, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 12, top 13, bottom 18, below 39, 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, 69, 70, 71, 72 }, conformers { { x { { 33909, 10, -4 }, { -10593, 10, -4 }, { 19908, 10, -4 }, { 13323, 10, -4 }, { -71383, 10, -4 }, { 19517, 10, -4 }, { 9452, 10, -4 }, { 3987, 10, -3 }, { -19722, 10, -4 }, { -51516, 10, -4 }, { 24844, 10, -4 }, { 15762, 10, -4 }, { 5057, 10, -4 }, { 3344, 10, -4 }, { 22649, 10, -4 }, { 962, 10, -4 }, { 22734, 10, -4 }, { -9561, 10, -4 }, { 26002, 10, -4 }, { -10537, 10, -4 }, { 6246, 10, -4 }, { 48193, 10, -4 }, { 61812, 10, -4 }, { 51812, 10, -4 }, { -14418, 10, -4 }, { -6718, 10, -4 }, { 70223, 10, -4 }, { 63554, 10, -4 }, { -33207, 10, -4 }, { -42071, 10, -4 }, { -43082, 10, -4 }, { -48638, 10, -4 }, { -65745, 10, -4 }, { -5764, 10, -3 }, { -74339, 10, -4 }, { 35422, 10, -4 }, { 1345, 10, -3 }, { 168, 10, -4 }, { 3866, 10, -4 }, { 30081, 10, -4 }, { 24083, 10, -4 }, { 2622, 10, -3 }, { 15971, 10, -4 }, { -17273, 10, -4 }, { 42944, 10, -4 }, { 44474, 10, -4 }, { -17803, 10, -4 }, { 66349, 10, -4 }, { 61338, 10, -4 }, { 43521, 10, -4 }, { 5513, 10, -3 }, { -23851, 10, -4 }, { 38172, 10, -4 }, { -9568, 10, -4 }, { 70371, 10, -4 }, { 80599, 10, -4 }, { 70518, 10, -4 }, { 59958, 10, -4 }, { -32856, 10, -4 }, { -37285, 10, -4 }, { -38048, 10, -4 }, { -51942, 10, -4 }, { -46698, 10, -4 }, { -32965, 10, -4 }, { -38185, 10, -4 }, { -50318, 10, -4 }, { -68217, 10, -4 }, { -68296, 10, -4 }, { -55584, 10, -4 }, { -55933, 10, -4 }, { -84935, 10, -4 }, { -72853, 10, -4 } }, y { { 38939, 10, -4 }, { 28915, 10, -4 }, { -20479, 10, -4 }, { 5686, 10, -4 }, { -27145, 10, -4 }, { 901, 10, -4 }, { 4019, 10, -4 }, { -9932, 10, -4 }, { 21339, 10, -4 }, { -6788, 10, -4 }, { 12568, 10, -4 }, { 24149, 10, -4 }, { 234, 10, -3 }, { 17027, 10, -4 }, { 9832, 10, -4 }, { -338, 10, -4 }, { 32585, 10, -4 }, { 23172, 10, -4 }, { -10531, 10, -4 }, { -663, 10, -3 }, { 2212, 10, -4 }, { -20912, 10, -4 }, { -16152, 10, -4 }, { -3006, 10, -3 }, { -8742, 10, -4 }, { -4572, 10, -4 }, { -14509, 10, -4 }, { -23111, 10, -4 }, { 26118, 10, -4 }, { 1585, 10, -3 }, { 2746, 10, -4 }, { -2055, 10, -3 }, { -3749, 10, -4 }, { -30303, 10, -4 }, { -13895, 10, -4 }, { 14373, 10, -4 }, { 30795, 10, -4 }, { -4552, 10, -4 }, { 17534, 10, -4 }, { 2548, 10, -4 }, { 18913, 10, -4 }, { 26433, 10, -4 }, { 40289, 10, -4 }, { -10093, 10, -4 }, { -26461, 10, -4 }, { -1923, 10, -4 }, { 16271, 10, -4 }, { -23879, 10, -4 }, { -6898, 10, -4 }, { -31828, 10, -4 }, { -39785, 10, -4 }, { -13738, 10, -4 }, { 44271, 10, -4 }, { -6074, 10, -4 }, { -4022, 10, -4 }, { -17535, 10, -4 }, { -30351, 10, -4 }, { -16722, 10, -4 }, { 35326, 10, -4 }, { 28602, 10, -4 }, { 13817, 10, -4 }, { 20389, 10, -4 }, { 452, 10, -3 }, { -1387, 10, -4 }, { -23105, 10, -4 }, { -21599, 10, -4 }, { -4126, 10, -4 }, { 6225, 10, -4 }, { -30211, 10, -4 }, { -40496, 10, -4 }, { -1201, 10, -3 }, { -13239, 10, -4 } }, z { { -84, 10, -2 }, { 5775, 10, -4 }, { -14266, 10, -4 }, { 42372, 10, -4 }, { -4867, 10, -4 }, { -5752, 10, -4 }, { 19381, 10, -4 }, { -9816, 10, -4 }, { -14255, 10, -4 }, { -5868, 10, -4 }, { 1214, 10, -4 }, { -3633, 10, -4 }, { -5341, 10, -4 }, { -9517, 10, -4 }, { 16154, 10, -4 }, { 9077, 10, -4 }, { -1431, 10, -3 }, { -5032, 10, -4 }, { -10234, 10, -4 }, { 12004, 10, -4 }, { 32923, 10, -4 }, { -14071, 10, -4 }, { -18987, 10, -4 }, { -2441, 10, -4 }, { 25673, 10, -4 }, { 35766, 10, -4 }, { -634, 10, -3 }, { 4397, 10, -4 }, { -12217, 10, -4 }, { -5226, 10, -4 }, { -13049, 10, -4 }, { -1014, 10, -3 }, { -7927, 10, -4 }, { -2609, 10, -4 }, { -439, 10, -4 }, { -777, 10, -4 }, { 4778, 10, -4 }, { -12313, 10, -4 }, { -20489, 10, -4 }, { 19664, 10, -4 }, { 22131, 10, -4 }, { -22675, 10, -4 }, { -18156, 10, -4 }, { 4248, 10, -4 }, { -21922, 10, -4 }, { -5681, 10, -4 }, { -22847, 10, -4 }, { -25316, 10, -4 }, { -24816, 10, -4 }, { 4484, 10, -4 }, { -6282, 10, -4 }, { 27584, 10, -4 }, { -15323, 10, -4 }, { 46111, 10, -4 }, { -3154, 10, -4 }, { -8087, 10, -4 }, { 8743, 10, -4 }, { 12549, 10, -4 }, { -6291, 10, -4 }, { -22072, 10, -4 }, { 4785, 10, -4 }, { -3846, 10, -4 }, { -23259, 10, -4 }, { -14005, 10, -4 }, { -8055, 10, -4 }, { -20938, 10, -4 }, { -18618, 10, -4 }, { -4219, 10, -4 }, { 8165, 10, -4 }, { -6218, 10, -4 }, { -2447, 10, -4 }, { 10409, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03420FDF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 786343, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 65979, 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 { "10577160 103 17969518155146099996", "11135609 12 18340195362823462741", "11578080 2 16983769833714655817", "117089 54 18265058110348796023", "11991303 11 14274043016210777921", "12166972 35 18131355210828392170", "12293681 25 17897461694135278801", "12633257 1 15267057086746687477", "13690498 29 18040996194744680781", "13782708 43 18060410331438008415", "14040221 97 17843106255486850784", "14068700 675 18413111632529888356", "14340393 91 18335425638168662709", "14931854 50 17458054981168523271", "15183329 4 16370730292645367910", "15775530 1 17679331751834925492", "17138139 8 17676764284271062600", "17909252 39 18411986870736527909", "20775438 99 17823981353515471031", "22393880 68 17749659715361171197", "23559900 14 18340474583095824109", "244849 19 17605853631274619586", "3552219 110 17561087999682999400", "4015057 19 18114479876844107292", "42626532 9 17917703587972228801", "469060 322 18270132193043008614", "513532 50 18189044455449105498", "57527295 17 17968661510247812730", "6009941 240 17488184777686604145", "6523845 18 16298683728241263873", "6823239 73 18410844452802228533", "70251023 43 18409169917408546552" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66603, 10, -2 }, { 1604, 10, -2 }, { 393, 10, -2 }, { 282, 10, -2 }, { 983, 10, -2 }, { 172, 10, -2 }, { -432, 10, -2 }, { -1786, 10, -2 }, { 956, 10, -2 }, { -52, 10, -2 }, { 19, 10, -1 }, { -107, 10, -2 }, { -15, 10, -2 }, { 84, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1409813, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3692, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 22, 15, 5, 28, 10, 11, 16, 6, 19, 4, 27, 12, 17, 30, 25, 13, 20, 29, 18, 24, 33, 32, 36, 23, 31, 21, 2, 34, 14, 3, 8, 9, 35, 26, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "35", "1 -0.68", "10 -0.81", "11 0.3", "13 0.44", "14 0.06", "15 0.3", "16 -0.03", "17 0.28", "18 0.57", "19 0.69", "2 -0.57", "20 -0.15", "21 0.62", "22 0.3", "25 -0.15", "26 -0.14", "29 0.3", "3 -0.57", "31 0.27", "32 0.27", "33 0.27", "34 0.28", "35 0.28", "4 -0.57", "44 0.15", "46 0.37", "47 0.37", "5 -0.56", "52 0.15", "53 0.4", "54 0.15", "6 -0.66", "7 -0.47", "8 -0.73", "9 -0.73" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 13, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "13", "1 1 acceptor", "1 1 donor", "1 10 cation", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "1 9 donor", "5 22 23 24 27 28 rings", "6 5 10 32 33 34 35 rings", "6 7 16 20 21 25 26 rings", "8 6 7 11 12 13 14 15 16 rings" } } }, count { heavy-atom 35, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }