PC-Compound ::= { id { id cid 60187276 }, 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 }, element { br, s, o, o, o, 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, 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, 2, 2, 2, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32 }, aid2 { 30, 3, 6, 18, 23, 60, 22, 9, 15, 10, 22, 45, 19, 21, 11, 17, 33, 12, 13, 34, 16, 19, 14, 37, 38, 14, 35, 36, 41, 42, 16, 39, 40, 20, 23, 43, 44, 24, 25, 26, 27, 21, 46, 22, 47, 48, 49, 51, 52, 53, 54, 55, 50, 56, 57, 28, 29, 30, 58, 31, 59, 32, 32, 61, 62 }, order { single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 18, bottom 6, below -1, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 6, top 17, bottom 11, below 33, parity counterclockwise, 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 }, conformers { { x { { -686, 10, -3 }, { -4311, 10, -3 }, { -458, 10, -2 }, { -40595, 10, -4 }, { 34829, 10, -4 }, { -27, 10, -1 }, { 43478, 10, -4 }, { 18568, 10, -4 }, { -1967, 10, -3 }, { 57661, 10, -4 }, { -5197, 10, -4 }, { 67343, 10, -4 }, { 61825, 10, -4 }, { 75042, 10, -4 }, { -17361, 10, -4 }, { -3876, 10, -4 }, { -24112, 10, -4 }, { -46823, 10, -4 }, { 6163, 10, -4 }, { 8545, 10, -4 }, { 19421, 10, -4 }, { 32903, 10, -4 }, { -37162, 10, -4 }, { -45028, 10, -4 }, { -37198, 10, -4 }, { -61291, 10, -4 }, { 6016, 10, -4 }, { 608, 10, -4 }, { 11293, 10, -4 }, { 475, 10, -4 }, { 11162, 10, -4 }, { 5751, 10, -4 }, { -21543, 10, -4 }, { 60713, 10, -4 }, { 55739, 10, -4 }, { 62821, 10, -4 }, { 72952, 10, -4 }, { 62893, 10, -4 }, { -18511, 10, -4 }, { -17973, 10, -4 }, { 82927, 10, -4 }, { 79113, 10, -4 }, { -1685, 10, -3 }, { -24389, 10, -4 }, { 41077, 10, -4 }, { 9528, 10, -4 }, { -36143, 10, -4 }, { -45586, 10, -4 }, { -46398, 10, -4 }, { -64031, 10, -4 }, { -3537, 10, -3 }, { -52597, 10, -4 }, { -40197, 10, -4 }, { -38444, 10, -4 }, { -26657, 10, -4 }, { -62806, 10, -4 }, { -68356, 10, -4 }, { -3421, 10, -4 }, { 15517, 10, -4 }, { -4884, 10, -3 }, { 15262, 10, -4 }, { 5721, 10, -4 } }, y { { 53502, 10, -4 }, { -11798, 10, -4 }, { -19247, 10, -4 }, { 25212, 10, -4 }, { -30306, 10, -4 }, { -10606, 10, -4 }, { -9154, 10, -4 }, { 673, 10, -4 }, { 2341, 10, -4 }, { -1321, 10, -3 }, { -1503, 10, -4 }, { -2244, 10, -4 }, { -2137, 10, -3 }, { -13412, 10, -4 }, { -21244, 10, -4 }, { -1515, 10, -3 }, { 10486, 10, -4 }, { -2284, 10, -3 }, { 607, 10, -3 }, { -21126, 10, -4 }, { -12734, 10, -4 }, { -18146, 10, -4 }, { 17743, 10, -4 }, { -37372, 10, -4 }, { -19589, 10, -4 }, { -20373, 10, -4 }, { 20386, 10, -4 }, { 28563, 10, -4 }, { 26056, 10, -4 }, { 4241, 10, -3 }, { 39904, 10, -4 }, { 4808, 10, -3 }, { 7742, 10, -4 }, { -17747, 10, -4 }, { -19579, 10, -4 }, { -3215, 10, -3 }, { 2974, 10, -4 }, { 5168, 10, -4 }, { -24164, 10, -4 }, { -30059, 10, -4 }, { -18056, 10, -4 }, { -10746, 10, -4 }, { 18271, 10, -4 }, { 4615, 10, -4 }, { 635, 10, -4 }, { -31764, 10, -4 }, { 24696, 10, -4 }, { 11144, 10, -4 }, { -44176, 10, -4 }, { -26879, 10, -4 }, { -39723, 10, -4 }, { -40134, 10, -4 }, { -2567, 10, -3 }, { -9322, 10, -4 }, { -22098, 10, -4 }, { -1, 10, 0 }, { -22327, 10, -4 }, { 24204, 10, -4 }, { 1984, 10, -3 }, { 29967, 10, -4 }, { 44317, 10, -4 }, { 5885, 10, -3 } }, z { { -21546, 10, -4 }, { -7659, 10, -4 }, { -20397, 10, -4 }, { 17584, 10, -4 }, { -6207, 10, -4 }, { -3718, 10, -4 }, { -243, 10, -3 }, { -1922, 10, -4 }, { -3514, 10, -4 }, { -2293, 10, -4 }, { -3275, 10, -4 }, { 2613, 10, -4 }, { 10121, 10, -4 }, { 997, 10, -3 }, { -7368, 10, -4 }, { -549, 10, -3 }, { 8649, 10, -4 }, { 6189, 10, -4 }, { -1606, 10, -4 }, { -5976, 10, -4 }, { -4084, 10, -4 }, { -4411, 10, -4 }, { 5994, 10, -4 }, { 1694, 10, -4 }, { 17654, 10, -4 }, { 10571, 10, -4 }, { 131, 10, -4 }, { -9792, 10, -4 }, { 11732, 10, -4 }, { -8113, 10, -4 }, { 1341, 10, -3 }, { 3489, 10, -4 }, { -12887, 10, -4 }, { -11805, 10, -4 }, { 19066, 10, -4 }, { 8607, 10, -4 }, { -5185, 10, -4 }, { 9358, 10, -4 }, { -1787, 10, -3 }, { -981, 10, -4 }, { 3937, 10, -4 }, { 19753, 10, -4 }, { 1112, 10, -3 }, { 17863, 10, -4 }, { -1021, 10, -4 }, { -7767, 10, -4 }, { -2403, 10, -4 }, { 4116, 10, -4 }, { 10187, 10, -4 }, { 18953, 10, -4 }, { -2739, 10, -4 }, { -5756, 10, -4 }, { 26326, 10, -4 }, { 21158, 10, -4 }, { 1652, 10, -3 }, { 13789, 10, -4 }, { 2418, 10, -4 }, { -18912, 10, -4 }, { 19592, 10, -4 }, { 15592, 10, -4 }, { 22447, 10, -4 }, { 4956, 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 "0396628C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1070103, 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 { 55902, 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 { "102385 1 17545884188685849870", "10290309 65 17832991542241438638", "10411042 1 18409728495106781934", "10675989 125 17112405620706706693", "11445158 3 18266457800691195847", "11582403 64 16234215796534811932", "12166972 35 17749391494642850110", "12342043 65 17532947210509004659", "12741549 16 17821721749825168540", "12788726 201 18262225617875974546", "13140716 1 18340775827389610272", "13590594 115 18411416236991700661", "14068700 675 18059280059264618071", "14849402 71 18122352538247297323", "14955137 171 18339080505430492770", "15042514 8 18339084778727968206", "15927050 60 17405992233572316566", "17686467 74 18411414030475698384", "17980427 23 17775570823423786141", "20101258 96 18410581682212887003", "20600515 1 18057340408646916405", "21033648 29 17417518142750909075", "21033650 10 15864335931848673919", "21049683 271 18263369260208171372", "21796203 349 18048349848222055346", "23559900 14 18116992393914870019", "23845131 108 17477775585021428632", "24771293 8 17916296311983270106", "25019877 29 16988843917116413550", "283562 15 18264203626393499986", "3380486 145 18268441143842919585", "350125 39 18197228151029417921", "4409770 3 18045493119444558365", "469060 322 18339939121238396434", "5104073 3 18269556035981275962", "6673363 416 18410023139893126076", "9962374 69 18197214957291337415" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63579, 10, -2 }, { 1334, 10, -2 }, { 663, 10, -2 }, { 147, 10, -2 }, { 1641, 10, -2 }, { 1067, 10, -2 }, { -2, 10, -2 }, { -1764, 10, -2 }, { 414, 10, -2 }, { -169, 10, -2 }, { -125, 10, -2 }, { -111, 10, -2 }, { 92, 10, -2 }, { 3, 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 { 1331214, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3678, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 6, 8, 9, 3, 10, 2, 4, 7, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "31", "1 -0.11", "10 0.22", "11 -0.14", "15 0.41", "16 -0.14", "18 0.19", "19 0.31", "2 0.37", "20 -0.15", "21 0.4", "22 0.54", "23 0.28", "28 -0.15", "29 -0.15", "3 -0.5", "30 0.11", "31 -0.15", "32 -0.15", "4 -0.68", "45 0.37", "46 0.15", "5 -0.57", "58 0.15", "59 0.15", "6 -0.6", "60 0.4", "61 0.15", "62 0.15", "7 -0.65", "8 -0.62", "9 0.41" } }, { 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 { 94, 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 { "11", "1 1 hydrophobe", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 7 donor", "1 8 acceptor", "4 10 12 13 14 rings", "4 18 24 25 26 hydrophobe", "5 6 9 11 15 16 rings", "6 27 28 29 30 31 32 rings", "6 8 11 16 19 20 21 rings" } } }, count { heavy-atom 32, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }