PC-Compounds ::= { { id { id cid 69247015 }, 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 }, element { s, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 14, 15, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26 }, aid2 { 10, 14, 12, 16, 17, 38, 17, 27, 46, 10, 12, 13, 11, 16, 30, 18, 36, 37, 11, 28, 12, 29, 15, 17, 15, 31, 32, 19, 18, 20, 33, 21, 34, 22, 23, 24, 35, 25, 39, 26, 40, 41, 42, 43, 27, 44, 27, 45 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 7, bottom 11, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 8, top 10, bottom 12, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 9, top 16, bottom 20, below 33, parity any, type tetrahedral }, planar { left 19, ltop 15, lbottom 34, right 21, rtop 24, rbottom 35, parity any, type planar } }, 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 }, conformers { { x { { 2258, 10, -4 }, { 19143, 10, -4 }, { -24787, 10, -4 }, { 46855, 10, -4 }, { 43683, 10, -4 }, { -49871, 10, -4 }, { 19863, 10, -4 }, { -9648, 10, -4 }, { -44477, 10, -4 }, { 9877, 10, -4 }, { 245, 10, -3 }, { 15213, 10, -4 }, { 29982, 10, -4 }, { 18018, 10, -4 }, { 29756, 10, -4 }, { -22485, 10, -4 }, { 40832, 10, -4 }, { -33456, 10, -4 }, { 40445, 10, -4 }, { -37847, 10, -4 }, { 53328, 10, -4 }, { -36704, 10, -4 }, { -43033, 10, -4 }, { 64364, 10, -4 }, { -40747, 10, -4 }, { -47077, 10, -4 }, { -45934, 10, -4 }, { 13746, 10, -4 }, { 1162, 10, -4 }, { -883, 10, -3 }, { 16056, 10, -4 }, { 20469, 10, -4 }, { -29578, 10, -4 }, { 37538, 10, -4 }, { 56558, 10, -4 }, { -51706, 10, -4 }, { -41159, 10, -4 }, { 54185, 10, -4 }, { -32674, 10, -4 }, { -44051, 10, -4 }, { 60641, 10, -4 }, { 70841, 10, -4 }, { 70413, 10, -4 }, { -39827, 10, -4 }, { -51107, 10, -4 }, { -53194, 10, -4 } }, y { { -9115, 10, -4 }, { 29927, 10, -4 }, { 2328, 10, -3 }, { 16355, 10, -4 }, { 1777, 10, -4 }, { -37789, 10, -4 }, { 9442, 10, -4 }, { 17177, 10, -4 }, { 25663, 10, -4 }, { 6957, 10, -4 }, { 19282, 10, -4 }, { 21495, 10, -4 }, { 853, 10, -4 }, { -18162, 10, -4 }, { -1199, 10, -3 }, { 19393, 10, -4 }, { 6138, 10, -4 }, { 16288, 10, -4 }, { -21568, 10, -4 }, { 1831, 10, -4 }, { -18347, 10, -4 }, { -6636, 10, -4 }, { -3017, 10, -4 }, { -28158, 10, -4 }, { -19949, 10, -4 }, { -1633, 10, -3 }, { -24796, 10, -4 }, { 8349, 10, -4 }, { 27282, 10, -4 }, { 13767, 10, -4 }, { -2834, 10, -3 }, { -18769, 10, -4 }, { 18276, 10, -4 }, { -3172, 10, -3 }, { -8417, 10, -4 }, { 24221, 10, -4 }, { 35214, 10, -4 }, { 20193, 10, -4 }, { -3005, 10, -4 }, { 3413, 10, -4 }, { -38107, 10, -4 }, { -24687, 10, -4 }, { -29084, 10, -4 }, { -26498, 10, -4 }, { -19984, 10, -4 }, { -39419, 10, -4 } }, z { { 9794, 10, -4 }, { -8977, 10, -4 }, { 15883, 10, -4 }, { -231, 10, -3 }, { -19644, 10, -4 }, { -1704, 10, -4 }, { 27, 10, -2 }, { -585, 10, -4 }, { -3343, 10, -4 }, { 12943, 10, -4 }, { 7346, 10, -4 }, { -1258, 10, -4 }, { -241, 10, -4 }, { 11665, 10, -4 }, { 4084, 10, -4 }, { 4442, 10, -4 }, { -8689, 10, -4 }, { -5682, 10, -4 }, { 1937, 10, -4 }, { -4624, 10, -4 }, { 2862, 10, -4 }, { -15651, 10, -4 }, { 7384, 10, -4 }, { 64, 10, -3 }, { -14671, 10, -4 }, { 8364, 10, -4 }, { -2663, 10, -4 }, { 23107, 10, -4 }, { 14745, 10, -4 }, { -10135, 10, -4 }, { 8115, 10, -4 }, { 22331, 10, -4 }, { -15752, 10, -4 }, { -624, 10, -4 }, { 5834, 10, -4 }, { -10389, 10, -4 }, { -4669, 10, -4 }, { -758, 10, -3 }, { -25066, 10, -4 }, { 16082, 10, -4 }, { -2003, 10, -4 }, { -7469, 10, -4 }, { 9712, 10, -4 }, { -23292, 10, -4 }, { 17772, 10, -4 }, { 7291, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0420A02700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 770375, 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 { 66285, 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 { "10928967 22 17987236806038595919", "11315621 136 18334575737725310162", "11796584 16 18270118994360224284", "12633257 1 15338282401868911383", "13690498 29 18186802448651452373", "13782708 43 17773591612843548502", "14251751 18 18201715133343820402", "14279260 333 18190457169590093658", "15484559 13 13636156595450120060", "15537594 2 18339654411850656923", "17349148 13 18113614560923522216", "17492 89 18338794619464444111", "17909252 39 18270119153010627802", "20775438 99 17548954003596727159", "21054139 6 18334858368121810220", "21133410 38 15746995350949176363", "221357 26 18336824299112646275", "221490 88 18408885152508129361", "22393880 68 18040707026721691937", "23379529 103 18270404888642569878", "23402539 116 18263082107268630586", "235170 7 16732695065153419615", "23559900 14 18340193155358576193", "23598288 3 18201433662925593837", "249057 3 18263641758508255693", "3004659 81 18115304471551037016", "329604 57 18409449206305419542", "3737641 26 18122348136686690291", "4280585 95 18190166915493377602", "439807 62 18334297582732036483", "44062 13 18410009901859673773", "46194498 28 17314227950505318893", "463206 1 18335703780324714640", "5104073 3 18131633378585340152", "633830 44 16951136070809222080", "6431902 208 18412257350391907758", "7970288 3 17980478185694093927" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51521, 10, -2 }, { 1349, 10, -2 }, { 381, 10, -2 }, { 13, 10, -1 }, { 444, 10, -2 }, { 69, 10, -2 }, { 2, 10, -1 }, { 1018, 10, -2 }, { 256, 10, -2 }, { -166, 10, -2 }, { 8, 10, -2 }, { -31, 10, -2 }, { -2, 10, -2 }, { -127, 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 { 1089595, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2891, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 12, 34, 14, 19, 36, 41, 5, 43, 42, 32, 29, 13, 31, 40, 9, 11, 10, 15, 3, 23, 22, 39, 37, 27, 24, 26, 35, 16, 17, 21, 20, 28, 30, 2, 33, 7, 25, 6, 4, 38, 8, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.45", "10 0.44", "11 0.28", "12 0.58", "13 0.12", "14 0.37", "15 -0.14", "16 0.57", "17 0.71", "18 0.47", "19 -0.15", "2 -0.57", "20 -0.14", "21 -0.29", "22 -0.15", "23 -0.15", "24 0.14", "25 -0.15", "26 -0.15", "27 0.08", "3 -0.57", "30 0.37", "34 0.15", "35 0.15", "36 0.36", "37 0.36", "38 0.5", "39 0.15", "4 -0.65", "40 0.15", "44 0.15", "45 0.15", "46 0.45", "5 -0.57", "6 -0.53", "7 -0.39", "8 -0.65", "9 -0.99" } }, { 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 { 66, 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 2 acceptor", "1 24 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 8 donor", "1 9 cation", "1 9 donor", "3 4 5 17 anion", "4 7 10 11 12 rings", "6 1 7 10 13 14 15 rings", "6 20 22 23 25 26 27 rings" } } }, count { heavy-atom 27, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 24 } } }