PC-Compounds ::= { { id { id cid 25040288 }, 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 }, element { s, s, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 4, 5, 8, 14, 24, 27, 15, 17, 9, 10, 13, 21, 36, 11, 28, 29, 12, 30, 31, 12, 32, 33, 34, 35, 14, 15, 17, 16, 18, 19, 18, 20, 22, 37, 23, 38, 24, 39, 40, 23, 41, 42, 25, 26, 43, 27, 44, 45 }, order { double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single } }, 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 }, conformers { { x { { -4753, 10, -4 }, { -44739, 10, -4 }, { 37357, 10, -4 }, { -2469, 10, -4 }, { -3038, 10, -4 }, { -10235, 10, -4 }, { 22461, 10, -4 }, { -20777, 10, -4 }, { 20494, 10, -4 }, { 30585, 10, -4 }, { 25344, 10, -4 }, { 36265, 10, -4 }, { 17369, 10, -4 }, { 5454, 10, -4 }, { 26403, 10, -4 }, { 21945, 10, -4 }, { 685, 10, -4 }, { 9543, 10, -4 }, { 30294, 10, -4 }, { 5441, 10, -4 }, { -26575, 10, -4 }, { 26191, 10, -4 }, { 1378, 10, -3 }, { -40738, 10, -4 }, { -51669, 10, -4 }, { -63483, 10, -4 }, { -61134, 10, -4 }, { 2692, 10, -3 }, { 10281, 10, -4 }, { 38599, 10, -4 }, { 243, 10, -2 }, { 17238, 10, -4 }, { 28956, 10, -4 }, { 4547, 10, -3 }, { 38537, 10, -4 }, { -2318, 10, -3 }, { 40024, 10, -4 }, { -4196, 10, -4 }, { -26543, 10, -4 }, { -20236, 10, -4 }, { 32681, 10, -4 }, { 10592, 10, -4 }, { -5126, 10, -3 }, { -73212, 10, -4 }, { -6826, 10, -3 } }, y { { -15811, 10, -4 }, { 9577, 10, -4 }, { 3404, 10, -4 }, { -18554, 10, -4 }, { -26438, 10, -4 }, { 13594, 10, -4 }, { -17905, 10, -4 }, { -9783, 10, -4 }, { -25389, 10, -4 }, { -25401, 10, -4 }, { -39454, 10, -4 }, { -36911, 10, -4 }, { -5533, 10, -4 }, { -2622, 10, -4 }, { 5656, 10, -4 }, { 19556, 10, -4 }, { 11254, 10, -4 }, { 22265, 10, -4 }, { 30127, 10, -4 }, { 35524, 10, -4 }, { -9383, 10, -4 }, { 43329, 10, -4 }, { 46023, 10, -4 }, { -4354, 10, -4 }, { -953, 10, -3 }, { -1957, 10, -4 }, { 8717, 10, -4 }, { -21086, 10, -4 }, { -25304, 10, -4 }, { -1931, 10, -3 }, { -29224, 10, -4 }, { -45279, 10, -4 }, { -44862, 10, -4 }, { -3374, 10, -3 }, { -45708, 10, -4 }, { -1661, 10, -4 }, { 28299, 10, -4 }, { 37877, 10, -4 }, { -19488, 10, -4 }, { -307, 10, -3 }, { 51508, 10, -4 }, { 56301, 10, -4 }, { -1833, 10, -3 }, { -4224, 10, -4 }, { 1605, 10, -3 } }, z { { -10252, 10, -4 }, { 14202, 10, -4 }, { 9178, 10, -4 }, { -2433, 10, -3 }, { -5, 10, -2 }, { -12785, 10, -4 }, { 2311, 10, -4 }, { -8483, 10, -4 }, { 14677, 10, -4 }, { -7207, 10, -4 }, { 11297, 10, -4 }, { 1039, 10, -4 }, { -43, 10, -4 }, { -554, 10, -3 }, { 4119, 10, -4 }, { 2065, 10, -4 }, { -7742, 10, -4 }, { -3652, 10, -4 }, { 5913, 10, -4 }, { -5539, 10, -4 }, { 5087, 10, -4 }, { 4023, 10, -4 }, { -1693, 10, -4 }, { 5082, 10, -4 }, { -1513, 10, -4 }, { 951, 10, -4 }, { 9336, 10, -4 }, { 22461, 10, -4 }, { 18565, 10, -4 }, { -11518, 10, -4 }, { -15326, 10, -4 }, { 6764, 10, -4 }, { 20088, 10, -4 }, { 6086, 10, -4 }, { -5045, 10, -4 }, { -14317, 10, -4 }, { 10397, 10, -4 }, { -9978, 10, -4 }, { 933, 10, -3 }, { 11418, 10, -4 }, { 7014, 10, -4 }, { -316, 10, -3 }, { -7806, 10, -4 }, { -3212, 10, -4 }, { 12837, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017E15A000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 735056, 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 { 50787, 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 { "10074138 170 16893955754116518170", "10411042 1 18194118521402720898", "10937287 8 17907579477533525697", "1100329 8 18266738163692940128", "114674 6 18113898256034620451", "12166972 35 18272373023705100155", "12633257 1 17969205880151580419", "12788726 201 17830185610142995890", "12930653 34 17903362842125506779", "13134695 92 18335989670823165727", "13140716 1 18120929770528087232", "13533116 47 18335427876796163403", "13583140 156 18262247711240518371", "13785724 45 18197787596030920063", "138480 1 18409729517276927530", "13878862 14 18262499443742628661", "14400156 188 18189917326697901267", "14739800 52 17488732493158892761", "14790565 3 18047197633193287388", "14955137 171 18409448107479132920", "15042514 8 17689717459170540310", "15081414 286 18410571764669189884", "15420108 30 18128802222454800622", "15475509 8 18200328701111251324", "15475509 84 17974566892653164865", "17349148 13 18059858316824581195", "17492 89 18338803420333274163", "17980427 26 18268141148940472110", "20157964 124 18338231687329026709", "20511986 3 18059282267189421121", "20642791 268 18271792558205086914", "20715895 44 18199192772804075041", "20739085 24 18270965643788146447", "21033648 29 17240753000733897821", "2132832 1 18129381510748536273", "23558518 356 17906732862154385182", "23559900 14 18409730656134780051", "23845131 108 17973719465789365075", "3380486 145 17905844233879291390", "3421961 26 18408603634739916739", "345986 75 17534898585533388715", "376196 1 17485369211612363252", "394222 165 18270686496783891803", "4409770 3 17396982358089044669", "474 4 18266457801033774313", "6371380 46 18124603235099354716", "67856867 119 18341896308002546499", "79837 15 17615969249760923018", "9981440 41 17905326582845571835" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52991, 10, -2 }, { 982, 10, -2 }, { 578, 10, -2 }, { 129, 10, -2 }, { 215, 10, -1 }, { 325, 10, -2 }, { 24, 10, -2 }, { -162, 10, -2 }, { -343, 10, -2 }, { -924, 10, -2 }, { -57, 10, -2 }, { 17, 10, -2 }, { -57, 10, -2 }, { -67, 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 { 1133905, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2937, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 4, 33, 44, 43, 56, 40, 60, 62, 21, 9, 42, 34, 38, 57, 64, 18, 3, 71, 2, 49, 6, 54, 10, 68, 45, 13, 41, 69, 14, 58, 47, 61, 66, 51, 24, 26, 35, 22, 70, 17, 23, 11, 65, 29, 55, 74, 8, 20, 15, 36, 27, 67, 12, 19, 73, 25, 53, 48, 52, 16, 39, 59, 50, 5, 72, 63, 46, 7, 32, 30, 37, 31, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 1.45", "10 0.37", "13 0.11", "15 0.47", "16 0.09", "17 0.47", "18 0.09", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.54", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.11", "3 -0.57", "36 0.42", "37 0.15", "38 0.15", "4 -0.65", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.65", "6 -0.57", "7 -0.84", "8 -0.91", "9 0.37" } }, { 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 { 6, 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 { "10", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 donor", "5 2 24 25 26 27 rings", "5 7 9 10 11 12 rings", "6 13 14 15 16 17 18 rings", "6 16 18 19 20 22 23 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }