PC-Compounds ::= { { id { id cid 70880600 }, 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 }, element { cl, f, o, o, n, 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, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29, 30, 30, 31 }, aid2 { 29, 27, 15, 17, 19, 25, 13, 14, 16, 16, 45, 46, 22, 24, 23, 26, 49, 23, 24, 11, 12, 15, 32, 13, 33, 34, 14, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 18, 19, 20, 47, 21, 22, 23, 22, 48, 50, 51, 52, 53, 27, 28, 29, 30, 54, 31, 31, 55, 56 }, order { single, single, 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, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { 56756, 10, -4 }, { 37868, 10, -4 }, { -20987, 10, -4 }, { -24296, 10, -4 }, { -56919, 10, -4 }, { -75288, 10, -4 }, { 21614, 10, -4 }, { 28015, 10, -4 }, { 3618, 10, -3 }, { -35281, 10, -4 }, { -43004, 10, -4 }, { -35815, 10, -4 }, { -5717, 10, -3 }, { -50219, 10, -4 }, { -20857, 10, -4 }, { -70494, 10, -4 }, { -10449, 10, -4 }, { 2063, 10, -4 }, { -12136, 10, -4 }, { 12897, 10, -4 }, { -1311, 10, -4 }, { 11321, 10, -4 }, { 25659, 10, -4 }, { 33483, 10, -4 }, { -2712, 10, -3 }, { 36993, 10, -4 }, { 41827, 10, -4 }, { 41081, 10, -4 }, { 50749, 10, -4 }, { 50002, 10, -4 }, { 54838, 10, -4 }, { -40224, 10, -4 }, { -37688, 10, -4 }, { -43679, 10, -4 }, { -31225, 10, -4 }, { -29983, 10, -4 }, { -61968, 10, -4 }, { -62958, 10, -4 }, { -55721, 10, -4 }, { -49896, 10, -4 }, { -15832, 10, -4 }, { -1569, 10, -3 }, { -77426, 10, -4 }, { -70594, 10, -4 }, { -69105, 10, -4 }, { -84463, 10, -4 }, { 3539, 10, -4 }, { -282, 10, -3 }, { 24003, 10, -4 }, { 41735, 10, -4 }, { -37175, 10, -4 }, { -19984, 10, -4 }, { -26827, 10, -4 }, { 37353, 10, -4 }, { 5316, 10, -3 }, { 6178, 10, -3 } }, y { { -4162, 10, -3 }, { -19732, 10, -4 }, { 9839, 10, -4 }, { 36066, 10, -4 }, { -22278, 10, -4 }, { -24496, 10, -4 }, { 38214, 10, -4 }, { -674, 10, -4 }, { 19293, 10, -4 }, { -9148, 10, -4 }, { -2136, 10, -4 }, { -24326, 10, -4 }, { -7757, 10, -4 }, { -29213, 10, -4 }, { -4205, 10, -4 }, { -2742, 10, -3 }, { 16891, 10, -4 }, { 10885, 10, -4 }, { 29982, 10, -4 }, { 18047, 10, -4 }, { 37037, 10, -4 }, { 31273, 10, -4 }, { 12631, 10, -4 }, { 31848, 10, -4 }, { 43216, 10, -4 }, { -10562, 10, -4 }, { -20059, 10, -4 }, { -10872, 10, -4 }, { -29867, 10, -4 }, { -20679, 10, -4 }, { -30177, 10, -4 }, { -6648, 10, -4 }, { -3323, 10, -4 }, { 8634, 10, -4 }, { -29408, 10, -4 }, { -2714, 10, -3 }, { -268, 10, -3 }, { -5255, 10, -4 }, { -27787, 10, -4 }, { -39996, 10, -4 }, { -7114, 10, -4 }, { -8873, 10, -4 }, { -23423, 10, -4 }, { -38335, 10, -4 }, { -28879, 10, -4 }, { -28727, 10, -4 }, { 763, 10, -4 }, { 47278, 10, -4 }, { -2667, 10, -4 }, { 37493, 10, -4 }, { 47434, 10, -4 }, { 51405, 10, -4 }, { 36501, 10, -4 }, { -3678, 10, -4 }, { -20942, 10, -4 }, { -37763, 10, -4 } }, z { { 14282, 10, -4 }, { 20377, 10, -4 }, { 11488, 10, -4 }, { 2709, 10, -4 }, { -5742, 10, -4 }, { -20951, 10, -4 }, { -9751, 10, -4 }, { 2883, 10, -4 }, { -6508, 10, -4 }, { 9054, 10, -4 }, { -2173, 10, -4 }, { 7009, 10, -4 }, { -3532, 10, -4 }, { 5341, 10, -4 }, { 9707, 10, -4 }, { -7537, 10, -4 }, { 6217, 10, -4 }, { 5243, 10, -4 }, { 1843, 10, -4 }, { -137, 10, -4 }, { -3495, 10, -4 }, { -4589, 10, -4 }, { -1392, 10, -4 }, { -1043, 10, -3 }, { 14722, 10, -4 }, { -1441, 10, -4 }, { 756, 10, -3 }, { -14774, 10, -4 }, { 3227, 10, -4 }, { -19106, 10, -4 }, { -10106, 10, -4 }, { 18544, 10, -4 }, { -11708, 10, -4 }, { -233, 10, -4 }, { 15573, 10, -4 }, { -1858, 10, -4 }, { -11986, 10, -4 }, { 546, 10, -3 }, { 14736, 10, -4 }, { 3354, 10, -4 }, { 383, 10, -4 }, { 18177, 10, -4 }, { -37, 10, -4 }, { -6467, 10, -4 }, { -27763, 10, -4 }, { -22282, 10, -4 }, { 8866, 10, -4 }, { -6877, 10, -4 }, { 12008, 10, -4 }, { -14598, 10, -4 }, { 13914, 10, -4 }, { 16079, 10, -4 }, { 23362, 10, -4 }, { -22016, 10, -4 }, { -29494, 10, -4 }, { -13629, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04398D5800000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1051518, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 61106, 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 { "10050765 1 18411704249088919344", "10622 236 18413107264743339979", "10693767 8 18269543001066521767", "11135609 149 18125693881803271421", "11135926 11 18120107326935121260", "11607047 403 18127393765429250872", "11719270 70 18048877687213515584", "12107183 9 18268446654681664641", "12147406 95 18341905107715349150", "12422481 6 17275108288824994863", "13540713 5 18339942440552803369", "14026016 60 18127111187100379551", "14068700 675 18411979126873745179", "14114206 34 17023758784065056536", "14866123 147 18267591200359775945", "14904385 45 18260278451212730795", "15183329 4 18265049327350463693", "15250474 111 18044380414125667898", "15705408 1 17897755148609794148", "15721738 15 17967524679644797931", "15803439 3 16741466067135142652", "17492 89 18412266125094190780", "17909252 39 18268149936444273985", "19315092 285 17846780736576983978", "20691028 202 8142090857845905927", "20775438 99 18121206838558006282", "20775530 9 18339099115465835864", "21133410 58 18266164206024358423", "21307412 95 18124883347747792469", "21703447 108 18412542145821398312", "21895439 516 18120356904503996279", "23559900 14 18409726266256099817", "23569914 152 18122593156392729359", "23622692 118 18410858728962530808", "25222932 49 17839187646778151079", "3534868 343 18192726745978070029", "397830 11 18124859177028254618", "4280585 95 18335699373962601586", "44880168 125 17767139609148210946", "46194498 28 17606114237511888397", "5951187 136 14562812226507398446", "59682541 52 18266167526270318271", "6058803 2 18268171823418857161", "613672 6 18335419131330541963", "7970288 3 18265333915551703962" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59592, 10, -2 }, { 1628, 10, -2 }, { 667, 10, -2 }, { 148, 10, -2 }, { 1336, 10, -2 }, { 36, 10, -1 }, { 15, 10, -2 }, { -2581, 10, -2 }, { 477, 10, -2 }, { -84, 10, -2 }, { -29, 10, -2 }, { -49, 10, -2 }, { -84, 10, -2 }, { -362, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1274634, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3312, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 3, 42, 16, 80, 97, 99, 103, 26, 79, 64, 104, 85, 52, 74, 76, 29, 88, 63, 18, 90, 31, 38, 75, 8, 95, 54, 71, 106, 48, 100, 68, 15, 93, 44, 27, 108, 101, 86, 89, 28, 46, 77, 24, 59, 67, 81, 22, 14, 53, 34, 60, 107, 62, 66, 78, 92, 5, 12, 72, 98, 70, 25, 32, 69, 65, 91, 21, 4, 56, 36, 102, 58, 84, 35, 45, 96, 49, 20, 40, 37, 41, 87, 17, 10, 1, 33, 43, 51, 55, 13, 61, 9, 30, 6, 94, 39, 73, 83, 2, 50, 57, 82, 105, 19, 11, 47, 7, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "36", "1 -0.18", "13 0.27", "14 0.27", "15 0.28", "16 0.54", "17 0.08", "18 -0.15", "19 0.08", "2 -0.19", "21 -0.15", "22 0.31", "23 0.41", "24 0.47", "25 0.28", "26 0.1", "27 0.19", "28 -0.15", "29 0.18", "3 -0.36", "30 -0.15", "31 -0.15", "4 -0.36", "45 0.36", "46 0.36", "47 0.15", "48 0.15", "49 0.4", "5 -0.81", "50 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.99", "7 -0.62", "8 -0.6", "9 -0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 82, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "12", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 cation", "1 6 donor", "1 8 donor", "3 7 9 24 cation", "3 8 9 23 cation", "6 17 18 19 20 21 22 rings", "6 26 27 28 29 30 31 rings", "6 5 10 11 12 13 14 rings", "6 7 9 20 22 23 24 rings" } } }, count { heavy-atom 31, 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 } } }