PC-Compound ::= { id { id cid 68739740 }, 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 { cl, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 27, 14, 16, 17, 24, 28, 31, 12, 13, 42, 19, 23, 22, 25, 48, 22, 23, 10, 11, 14, 32, 12, 15, 33, 13, 34, 35, 36, 37, 38, 39, 40, 41, 43, 44, 45, 17, 18, 21, 19, 46, 20, 21, 22, 47, 49, 50, 51, 52, 26, 27, 28, 53, 29, 30, 30, 54, 55, 56, 57, 58 }, order { single, single, single, single, 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, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 14, below 32, parity any, type tetrahedral }, tetrahedral { center 10, above 9, top 12, bottom 15, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { -43776, 10, -4 }, { 34549, 10, -4 }, { 2039, 10, -3 }, { -63705, 10, -4 }, { 74037, 10, -4 }, { -6455, 10, -4 }, { -28559, 10, -4 }, { -27633, 10, -4 }, { 53929, 10, -4 }, { 52289, 10, -4 }, { 63048, 10, -4 }, { 66062, 10, -4 }, { 76263, 10, -4 }, { 40563, 10, -4 }, { 44416, 10, -4 }, { 2082, 10, -3 }, { 13806, 10, -4 }, { 1392, 10, -3 }, { 9, 10, -4 }, { -6962, 10, -4 }, { -97, 10, -4 }, { -20845, 10, -4 }, { -19923, 10, -4 }, { 2398, 10, -3 }, { -41423, 10, -4 }, { -46248, 10, -4 }, { -4935, 10, -3 }, { -58998, 10, -4 }, { -62101, 10, -4 }, { -66925, 10, -4 }, { -55079, 10, -4 }, { 58751, 10, -4 }, { 46813, 10, -4 }, { 65094, 10, -4 }, { 58115, 10, -4 }, { 71587, 10, -4 }, { 64768, 10, -4 }, { 8225, 10, -3 }, { 82132, 10, -4 }, { 42299, 10, -4 }, { 34088, 10, -4 }, { 69098, 10, -4 }, { 3403, 10, -3 }, { 44171, 10, -4 }, { 4893, 10, -3 }, { 19512, 10, -4 }, { -535, 10, -3 }, { -24982, 10, -4 }, { -25072, 10, -4 }, { 29164, 10, -4 }, { 30728, 10, -4 }, { 15041, 10, -4 }, { -39704, 10, -4 }, { -68407, 10, -4 }, { -76865, 10, -4 }, { -60452, 10, -4 }, { -52904, 10, -4 }, { -4598, 10, -3 } }, y { { -28148, 10, -4 }, { 582, 10, -3 }, { -18021, 10, -4 }, { 6647, 10, -4 }, { -13888, 10, -4 }, { 2978, 10, -3 }, { -5007, 10, -4 }, { 18306, 10, -4 }, { 7088, 10, -4 }, { -713, 10, -3 }, { 6582, 10, -4 }, { -1362, 10, -3 }, { -413, 10, -4 }, { 13545, 10, -4 }, { -7154, 10, -4 }, { 5695, 10, -4 }, { -6239, 10, -4 }, { 17716, 10, -4 }, { 18123, 10, -4 }, { 6005, 10, -4 }, { -6123, 10, -4 }, { 6812, 10, -4 }, { 29239, 10, -4 }, { -25284, 10, -4 }, { -7419, 10, -4 }, { 79, 10, -3 }, { -1777, 10, -3 }, { -1355, 10, -4 }, { -19912, 10, -4 }, { -11704, 10, -4 }, { 1704, 10, -3 }, { 13444, 10, -4 }, { -13394, 10, -4 }, { 16762, 10, -4 }, { 1308, 10, -4 }, { -8355, 10, -4 }, { -23935, 10, -4 }, { -1066, 10, -4 }, { 5444, 10, -4 }, { 23675, 10, -4 }, { 14422, 10, -4 }, { -19378, 10, -4 }, { -4091, 10, -4 }, { -17205, 10, -4 }, { -409, 10, -4 }, { 26994, 10, -4 }, { -15572, 10, -4 }, { -12699, 10, -4 }, { 38662, 10, -4 }, { -34407, 10, -4 }, { -19367, 10, -4 }, { -28067, 10, -4 }, { 8585, 10, -4 }, { -27932, 10, -4 }, { -13421, 10, -4 }, { 22442, 10, -4 }, { 24285, 10, -4 }, { 12995, 10, -4 } }, z { { -19596, 10, -4 }, { -6221, 10, -4 }, { -3608, 10, -4 }, { 23378, 10, -4 }, { 3557, 10, -4 }, { -10842, 10, -4 }, { -7079, 10, -4 }, { -10107, 10, -4 }, { 769, 10, -3 }, { 1356, 10, -3 }, { -4672, 10, -4 }, { 15816, 10, -4 }, { -1624, 10, -4 }, { 3989, 10, -4 }, { 26689, 10, -4 }, { -6695, 10, -4 }, { -5386, 10, -4 }, { -8521, 10, -4 }, { -908, 10, -3 }, { -7745, 10, -4 }, { -5906, 10, -4 }, { -8355, 10, -4 }, { -1126, 10, -3 }, { -15353, 10, -4 }, { -2003, 10, -4 }, { 819, 10, -3 }, { -6962, 10, -4 }, { 13426, 10, -4 }, { -1728, 10, -4 }, { 8465, 10, -4 }, { 27981, 10, -4 }, { 15245, 10, -4 }, { 6392, 10, -4 }, { -8201, 10, -4 }, { -12938, 10, -4 }, { 23701, 10, -4 }, { 19297, 10, -4 }, { -10775, 10, -4 }, { 5553, 10, -4 }, { 16, 10, -3 }, { 12792, 10, -4 }, { -3483, 10, -4 }, { 25141, 10, -4 }, { 31039, 10, -4 }, { 34041, 10, -4 }, { -9623, 10, -4 }, { -4771, 10, -4 }, { -12677, 10, -4 }, { -12679, 10, -4 }, { -12281, 10, -4 }, { -21619, 10, -4 }, { -21025, 10, -4 }, { 1193, 10, -3 }, { -5484, 10, -4 }, { 12504, 10, -4 }, { 35845, 10, -4 }, { 20059, 10, -4 }, { 32545, 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 "0418E29C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1197459, 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 { 61073, 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 16128655296870549826", "10319926 262 17346600811068893649", "11796584 16 15430307071000860825", "11963148 33 18334565872096546510", "12422481 6 18343861112867861038", "12760667 363 17967250910244740057", "13533116 47 17968094270213237572", "13540713 4 18124598578689349948", "13782708 43 18342447150137296326", "14849402 71 18056762250478304352", "19319366 153 12895082799196959908", "19377110 9 18261397732247311152", "21033648 29 15338574764814668121", "21150785 3 12757152385459604722", "21267235 1 18260548927083468828", "21796203 349 18043558138156966377", "21814621 53 16200169676372285166", "23522609 53 18194428742506217556", "23569914 2 15120941735983837907", "2748736 6 11024110953704402754", "2838139 119 13183026198302186753", "3383291 50 17603580846498867658", "3633792 109 15936403434122978222", "392239 28 18410009935718102533", "465052 167 18259698996195141286", "5028188 123 17916875724367074028", "5104073 3 18196093244243320240", "57724786 102 16414332629357622696", "999808 66 17022628576284345657" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6023, 10, -1 }, { 2054, 10, -2 }, { 276, 10, -2 }, { 204, 10, -2 }, { 1029, 10, -2 }, { 16, 10, -2 }, { 143, 10, -2 }, { -75, 10, -1 }, { 1125, 10, -2 }, { -244, 10, -2 }, { -132, 10, -2 }, { -132, 10, -2 }, { 25, 10, -2 }, { -24, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1285755, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3353, 10, -1 } } } } }, 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, 51, 47, 106, 36, 108, 62, 22, 41, 102, 43, 82, 73, 50, 67, 80, 87, 61, 10, 72, 79, 110, 70, 109, 37, 95, 105, 31, 99, 46, 69, 85, 14, 17, 104, 98, 57, 93, 23, 44, 90, 71, 101, 97, 54, 66, 75, 94, 38, 9, 88, 18, 24, 58, 91, 52, 103, 96, 76, 64, 74, 19, 68, 53, 83, 92, 35, 100, 13, 59, 77, 45, 11, 55, 26, 6, 81, 40, 56, 25, 42, 28, 8, 84, 30, 49, 27, 4, 39, 7, 78, 63, 32, 65, 20, 89, 15, 86, 107, 21, 12, 3, 29, 2, 60, 33, 16, 5, 34, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "34", "1 -0.18", "12 0.27", "13 0.27", "14 0.28", "16 0.08", "17 0.08", "18 -0.15", "19 0.31", "2 -0.36", "21 -0.15", "22 0.41", "23 0.47", "24 0.28", "25 0.1", "26 -0.15", "27 0.18", "28 0.08", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.28", "4 -0.36", "42 0.36", "46 0.15", "47 0.15", "48 0.4", "49 0.15", "5 -0.9", "53 0.15", "54 0.15", "55 0.15", "6 -0.62", "7 -0.6", "8 -0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 82, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 7 donor", "3 6 8 23 cation", "3 7 8 22 cation", "6 16 17 18 19 20 21 rings", "6 25 26 27 28 29 30 rings", "6 5 9 10 11 12 13 rings", "6 6 8 19 20 22 23 rings" } } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }