PC-Compounds ::= { { id { id cid 60511353 }, 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 }, element { s, f, f, f, o, o, n, n, n, 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, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 24 }, aid2 { 22, 24, 17, 17, 17, 16, 25, 10, 11, 15, 13, 14, 16, 21, 25, 41, 12, 26, 27, 13, 28, 29, 14, 30, 31, 32, 33, 34, 35, 17, 36, 37, 18, 19, 20, 21, 38, 23, 39, 22, 23, 40, 25, 42, 43 }, order { single, single, single, single, single, 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, double, single, single, single, double, single, double, single, single, single, 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 }, conformers { { x { { -53083, 10, -4 }, { 48463, 10, -4 }, { 28235, 10, -4 }, { 34071, 10, -4 }, { 3671, 10, -4 }, { -41129, 10, -4 }, { 31965, 10, -4 }, { 11409, 10, -4 }, { -28445, 10, -4 }, { 30122, 10, -4 }, { 33918, 10, -4 }, { 15278, 10, -4 }, { 24994, 10, -4 }, { 929, 10, -3 }, { 42943, 10, -4 }, { 1913, 10, -4 }, { 38319, 10, -4 }, { -11324, 10, -4 }, { -13798, 10, -4 }, { -21453, 10, -4 }, { -26392, 10, -4 }, { -36623, 10, -4 }, { -34089, 10, -4 }, { -48792, 10, -4 }, { -39463, 10, -4 }, { 3611, 10, -3 }, { 33556, 10, -4 }, { 44344, 10, -4 }, { 32088, 10, -4 }, { 949, 10, -3 }, { 14063, 10, -4 }, { 24599, 10, -4 }, { 29322, 10, -4 }, { 13743, 10, -4 }, { -1374, 10, -4 }, { 51638, 10, -4 }, { 46375, 10, -4 }, { -5862, 10, -4 }, { -19658, 10, -4 }, { -41904, 10, -4 }, { -21221, 10, -4 }, { -44049, 10, -4 }, { -58004, 10, -4 } }, y { { 434, 10, -4 }, { 29867, 10, -4 }, { 23726, 10, -4 }, { 25232, 10, -4 }, { -25109, 10, -4 }, { 35616, 10, -4 }, { -1806, 10, -4 }, { -22116, 10, -4 }, { 1664, 10, -3 }, { -2513, 10, -4 }, { -1482, 10, -3 }, { -4087, 10, -4 }, { -26356, 10, -4 }, { -1782, 10, -3 }, { 7214, 10, -4 }, { -2151, 10, -3 }, { 21606, 10, -4 }, { -16068, 10, -4 }, { -2425, 10, -4 }, { -24533, 10, -4 }, { 2838, 10, -4 }, { -567, 10, -3 }, { -19378, 10, -4 }, { 17212, 10, -4 }, { 23827, 10, -4 }, { -10584, 10, -4 }, { 6577, 10, -4 }, { -18139, 10, -4 }, { -13361, 10, -4 }, { 3646, 10, -4 }, { -2087, 10, -4 }, { -3394, 10, -3 }, { -31252, 10, -4 }, { -2537, 10, -3 }, { -17614, 10, -4 }, { 5758, 10, -4 }, { 5251, 10, -4 }, { 4133, 10, -4 }, { -35194, 10, -4 }, { -26208, 10, -4 }, { 21699, 10, -4 }, { 17184, 10, -4 }, { 23083, 10, -4 } }, z { { 4089, 10, -4 }, { -5761, 10, -4 }, { -11074, 10, -4 }, { 994, 10, -3 }, { -19608, 10, -4 }, { -4135, 10, -4 }, { 925, 10, -4 }, { 2254, 10, -4 }, { -5031, 10, -4 }, { 15456, 10, -4 }, { -5632, 10, -4 }, { 19052, 10, -4 }, { -949, 10, -4 }, { 1611, 10, -3 }, { -2606, 10, -4 }, { -798, 10, -3 }, { -2351, 10, -4 }, { -477, 10, -3 }, { -6245, 10, -4 }, { -337, 10, -4 }, { -3121, 10, -4 }, { 1224, 10, -4 }, { 2571, 10, -4 }, { 8896, 10, -4 }, { -918, 10, -4 }, { 19873, 10, -4 }, { 20488, 10, -4 }, { -4666, 10, -4 }, { -1636, 10, -3 }, { 1384, 10, -3 }, { 29771, 10, -4 }, { -8861, 10, -4 }, { 7855, 10, -4 }, { 22701, 10, -4 }, { 18501, 10, -4 }, { 3922, 10, -4 }, { -12849, 10, -4 }, { -9778, 10, -4 }, { 791, 10, -4 }, { 5823, 10, -4 }, { -10088, 10, -4 }, { 18767, 10, -4 }, { 9556, 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 "039B547900000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 689554, 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 { 3554, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10670039 82 18339923843670829100", "10871710 139 18124592243776235119", "11595378 159 17168992175560747365", "11615756 256 18413386527474276675", "11720765 8 17488477286930034316", "11796584 16 8646506140481876714", "12173636 292 18268701895475832958", "12403259 118 18338783525400505395", "12422481 6 18192125176089088592", "12596602 18 17530684312546721179", "12633257 1 18042391439917513090", "12788726 201 16889229477451091206", "12925494 130 18266740182639747577", "12978246 48 18410290315484096849", "13965767 371 17895471406342969174", "14251751 93 18337950211487341020", "14251764 38 18267866069560980669", "14251764 75 18339655519578673393", "14341114 328 17968090979645393994", "14787075 74 17391912939306958595", "14849402 71 17967533472322774474", "14950920 106 17168416091286307217", "14957384 54 18043802083677464379", "151778 21 18343021064514379296", "15961568 22 18408042939992810501", "17868525 174 17975687290860414866", "17974551 9 15073090912654809989", "19930381 70 15023586016037215950", "21315764 268 18117841006580228845", "21315764 371 16660650674039814313", "21475661 188 18121495752955454925", "21503847 285 18335140852083565066", "21860390 5 17698720311622706718", "21864079 5 18410005541971937558", "22907989 373 18197194019040069495", "23227448 37 18411136935569206815", "23559900 14 18052542075900656031", "245318 6 17316777769336341724", "2637199 183 18410579496037636082", "38570 142 17242187953618842084", "392239 28 17461167826818591739", "474 4 17895478132346189246", "5081480 168 17055581875697181687", "633830 44 18409163320466108126", "7288768 16 17751077118802975504", "7808743 9 18340204205965959178" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46983, 10, -2 }, { 1067, 10, -2 }, { 393, 10, -2 }, { 13, 10, -1 }, { 34, 10, -1 }, { 2, 10, 0 }, { -33, 10, -2 }, { 849, 10, -2 }, { -61, 10, -2 }, { -85, 10, -2 }, { 85, 10, -2 }, { -78, 10, -2 }, { -35, 10, -2 }, { -27, 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 { 983661, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2679, 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 { 5, 49, 51, 155, 93, 64, 62, 81, 91, 21, 98, 162, 159, 56, 121, 40, 61, 71, 47, 90, 30, 129, 60, 106, 148, 109, 104, 57, 156, 54, 27, 92, 136, 75, 78, 31, 53, 16, 96, 119, 122, 45, 95, 89, 116, 130, 151, 12, 68, 142, 139, 157, 39, 36, 85, 132, 125, 72, 58, 94, 126, 100, 158, 97, 76, 70, 28, 111, 101, 88, 14, 32, 22, 133, 48, 69, 124, 117, 144, 115, 120, 140, 150, 99, 43, 163, 82, 20, 137, 143, 4, 59, 131, 87, 103, 66, 13, 50, 152, 6, 112, 74, 79, 83, 154, 25, 118, 77, 107, 46, 160, 145, 128, 114, 11, 113, 55, 102, 141, 19, 127, 105, 138, 35, 123, 18, 8, 38, 153, 63, 110, 147, 135, 86, 29, 149, 161, 15, 67, 146, 80, 84, 26, 17, 134, 34, 7, 41, 33, 65, 9, 44, 23, 3, 37, 73, 10, 108, 2, 1, 24, 42, 52 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.33", "10 0.27", "11 0.27", "13 0.3", "14 0.3", "15 0.27", "16 0.54", "17 1.02", "18 0.09", "19 -0.15", "2 -0.34", "20 -0.15", "21 0.12", "22 0.1", "23 -0.15", "24 0.29", "25 0.57", "3 -0.34", "38 0.15", "39 0.15", "4 -0.34", "40 0.15", "41 0.37", "5 -0.57", "6 -0.57", "7 -0.81", "8 -0.66", "9 -0.55" } }, { 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 { "7", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 9 donor", "6 1 9 21 22 24 25 rings", "6 18 19 20 21 22 23 rings", "7 7 8 10 11 12 13 14 rings" } } }, count { heavy-atom 25, 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 3 } } }