PC-Compounds ::= { { id { id cid 60517536 }, 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 }, element { 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 19, 24, 29, 26, 30, 10, 11, 15, 14, 16, 42, 19, 23, 50, 8, 9, 12, 31, 10, 32, 33, 11, 34, 35, 36, 37, 38, 39, 13, 14, 16, 18, 17, 19, 40, 41, 20, 43, 44, 45, 21, 46, 22, 47, 22, 48, 49, 24, 25, 27, 26, 51, 28, 28, 52, 53, 54, 55, 56, 57, 58, 59 }, order { 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, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { -20913, 10, -4 }, { -4847, 10, -3 }, { -58384, 10, -4 }, { 2463, 10, -4 }, { 60815, 10, -4 }, { -30744, 10, -4 }, { 27529, 10, -4 }, { 15976, 10, -4 }, { 26834, 10, -4 }, { 251, 10, -3 }, { 1298, 10, -3 }, { 4104, 10, -3 }, { 46917, 10, -4 }, { 4982, 10, -3 }, { -10644, 10, -4 }, { 59316, 10, -4 }, { 48911, 10, -4 }, { 42866, 10, -4 }, { -21217, 10, -4 }, { 679, 10, -2 }, { 5135, 10, -3 }, { 6367, 10, -3 }, { -42141, 10, -4 }, { -50782, 10, -4 }, { -44695, 10, -4 }, { -5589, 10, -3 }, { -61977, 10, -4 }, { -6453, 10, -3 }, { -40501, 10, -4 }, { -70005, 10, -4 }, { 25984, 10, -4 }, { 15821, 10, -4 }, { 17258, 10, -4 }, { 29102, 10, -4 }, { 34396, 10, -4 }, { 301, 10, -4 }, { -5064, 10, -4 }, { 12861, 10, -4 }, { 1127, 10, -3 }, { -12946, 10, -4 }, { -10842, 10, -4 }, { 68888, 10, -4 }, { 40212, 10, -4 }, { 57796, 10, -4 }, { 47877, 10, -4 }, { 33337, 10, -4 }, { 77494, 10, -4 }, { 48279, 10, -4 }, { 70103, 10, -4 }, { -29637, 10, -4 }, { -38479, 10, -4 }, { -68751, 10, -4 }, { -73399, 10, -4 }, { -39228, 10, -4 }, { -30619, 10, -4 }, { -45502, 10, -4 }, { -69326, 10, -4 }, { -79166, 10, -4 }, { -70437, 10, -4 } }, y { { 11105, 10, -4 }, { -25307, 10, -4 }, { 28926, 10, -4 }, { -6668, 10, -4 }, { -7051, 10, -4 }, { -8272, 10, -4 }, { -1139, 10, -3 }, { -3228, 10, -4 }, { -10906, 10, -4 }, { -7648, 10, -4 }, { -15048, 10, -4 }, { -6973, 10, -4 }, { 5884, 10, -4 }, { -147, 10, -2 }, { -10383, 10, -4 }, { 5566, 10, -4 }, { -28703, 10, -4 }, { 17796, 10, -4 }, { -1035, 10, -4 }, { 16611, 10, -4 }, { 28924, 10, -4 }, { 28316, 10, -4 }, { -3256, 10, -4 }, { -11877, 10, -4 }, { 10455, 10, -4 }, { 15546, 10, -4 }, { -6785, 10, -4 }, { 6925, 10, -4 }, { -30272, 10, -4 }, { 33446, 10, -4 }, { -21858, 10, -4 }, { -4475, 10, -4 }, { 7493, 10, -4 }, { -883, 10, -4 }, { -17605, 10, -4 }, { -17906, 10, -4 }, { -1132, 10, -4 }, { -13987, 10, -4 }, { -25658, 10, -4 }, { -20909, 10, -4 }, { -9079, 10, -4 }, { -10165, 10, -4 }, { -30049, 10, -4 }, { -31762, 10, -4 }, { -35464, 10, -4 }, { 18599, 10, -4 }, { 1615, 10, -3 }, { 38139, 10, -4 }, { 37078, 10, -4 }, { -18366, 10, -4 }, { 17741, 10, -4 }, { -13451, 10, -4 }, { 10202, 10, -4 }, { -41044, 10, -4 }, { -25563, 10, -4 }, { -28542, 10, -4 }, { 31408, 10, -4 }, { 29391, 10, -4 }, { 44325, 10, -4 } }, z { { 17696, 10, -4 }, { -4961, 10, -4 }, { -4172, 10, -4 }, { 16229, 10, -4 }, { -13589, 10, -4 }, { 8804, 10, -4 }, { 1782, 10, -4 }, { -4221, 10, -4 }, { 17126, 10, -4 }, { 1569, 10, -4 }, { 22153, 10, -4 }, { -3504, 10, -4 }, { -187, 10, -3 }, { -10748, 10, -4 }, { 2156, 10, -3 }, { -8288, 10, -4 }, { -1532, 10, -3 }, { 4472, 10, -4 }, { 15946, 10, -4 }, { -868, 10, -3 }, { 4161, 10, -4 }, { -2319, 10, -4 }, { 2078, 10, -4 }, { -4673, 10, -4 }, { 2247, 10, -4 }, { -4334, 10, -4 }, { -11257, 10, -4 }, { -11087, 10, -4 }, { -15692, 10, -4 }, { -1111, 10, -3 }, { -1197, 10, -4 }, { -15123, 10, -4 }, { -237, 10, -3 }, { 20922, 10, -4 }, { 21408, 10, -4 }, { -1672, 10, -4 }, { -2927, 10, -4 }, { 3307, 10, -3 }, { 199, 10, -2 }, { 19527, 10, -4 }, { 32452, 10, -4 }, { -18814, 10, -4 }, { -21831, 10, -4 }, { -20941, 10, -4 }, { -677, 10, -3 }, { 9605, 10, -4 }, { -13723, 10, -4 }, { 9035, 10, -4 }, { -2438, 10, -4 }, { 8215, 10, -4 }, { 725, 10, -3 }, { -1653, 10, -3 }, { -16402, 10, -4 }, { -14312, 10, -4 }, { -15721, 10, -4 }, { -25274, 10, -4 }, { -2185, 10, -3 }, { -6684, 10, -4 }, { -9943, 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 "039B6CA000000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 866186, 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 { 55913, 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 12757442639381266219", "11089746 13 18187082858587238370", "11204353 107 17272280516959834398", "11331351 85 17176835983992070146", "11399510 152 10953749923108603159", "11991303 11 17131542933967248175", "12422481 6 13551456091046170922", "12895837 130 18261116287973954797", "12988421 55 15357693072803278569", "13627175 4 14620798193133364165", "13690498 29 18129091407325283895", "13782708 43 14333412224805598206", "14118638 360 17312821593993829827", "14251764 30 11959742555319957296", "14528608 73 18408322198497117570", "14556957 393 17203340995785148585", "14664723 55 17913493442265451561", "15082195 135 18201717306385938160", "15183329 4 18273498970044101898", "15188451 53 10447631497430276481", "15510800 12 13326559801089590597", "15530120 55 18199746002111680948", "19246450 95 12758522411434165672", "20511986 3 18040987411446733085", "20691028 202 17458628857265609525", "21033648 29 17458357346243481424", "21298829 104 17894912918929828565", "21424621 283 17894631435652736025", "21599406 157 18202283623504269743", "21774942 28 18334009467851872504", "21968339 14 18343585157894621792", "23559900 14 17774994683462405387", "24771293 8 18040999596316886468", "25222932 49 13326572905034543876", "2748736 6 17313104198061213244", "2838139 119 18261111923975757200", "34797466 226 18341898501966164627", "3862424 121 16987141937704369983", "393628 194 17604438516876427948", "4098825 35 18342742905975269995", "42767 28 18341895186072298424", "44249763 50 18339345444672720593", "44317340 157 18412834585479791906", "50009960 94 15694926337253187286", "504579 68 17917723396086707564", "5104073 3 16443064993361204425", "5265222 85 18342735239643523063", "5385378 56 16732981977474104218", "543368 44 17967529074212966161", "59682541 52 18202003192636829254", "6898599 12 18410567393273359895", "77296 10 18271530908723503396" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58483, 10, -2 }, { 2165, 10, -2 }, { 339, 10, -2 }, { 179, 10, -2 }, { 71, 10, -1 }, { 146, 10, -2 }, { -78, 10, -2 }, { 1235, 10, -2 }, { 1141, 10, -2 }, { 87, 10, -2 }, { 124, 10, -2 }, { 7, 10, -2 }, { -93, 10, -2 }, { 93, 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 { 125836, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3228, 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 { 3, 137, 164, 46, 152, 119, 47, 128, 150, 138, 76, 91, 105, 108, 54, 80, 117, 173, 78, 118, 132, 77, 27, 122, 181, 99, 81, 153, 72, 148, 60, 116, 135, 45, 180, 157, 121, 110, 134, 129, 53, 131, 169, 170, 136, 73, 95, 34, 160, 125, 97, 102, 112, 141, 182, 109, 144, 63, 171, 166, 58, 89, 96, 35, 67, 113, 127, 85, 145, 139, 83, 22, 24, 151, 159, 142, 75, 154, 174, 123, 79, 177, 52, 162, 17, 94, 70, 143, 7, 41, 44, 23, 165, 61, 51, 163, 30, 158, 29, 111, 8, 65, 100, 90, 168, 84, 175, 62, 167, 32, 87, 114, 86, 172, 16, 10, 28, 59, 133, 5, 120, 26, 156, 155, 176, 57, 88, 21, 93, 103, 43, 124, 146, 115, 68, 147, 104, 106, 149, 56, 25, 64, 48, 20, 31, 39, 19, 71, 179, 42, 74, 13, 36, 69, 2, 98, 140, 9, 37, 11, 50, 130, 126, 49, 82, 12, 92, 107, 178, 38, 101, 40, 4, 18, 6, 1, 14, 55, 66, 15, 161, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.57", "10 0.27", "11 0.27", "12 -0.18", "14 -0.33", "15 0.33", "16 -0.15", "17 0.18", "18 -0.15", "19 0.57", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.12", "24 0.08", "25 -0.15", "26 0.08", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.36", "30 0.28", "4 -0.81", "42 0.27", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.03", "50 0.37", "51 0.15", "52 0.15", "53 0.15", "6 -0.55", "7 0.18" } }, { 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 { 82, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 5 donor", "1 6 donor", "5 5 12 13 14 16 rings", "6 13 16 18 20 21 22 rings", "6 23 24 25 26 27 28 rings", "6 4 7 8 9 10 11 rings" } } }, count { heavy-atom 30, 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 } } }