PC-Compounds ::= { { id { id cid 70708185 }, 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 }, element { cl, 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, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 26, 26, 26 }, aid2 { 24, 13, 14, 25, 8, 11, 14, 9, 13, 16, 19, 25, 49, 9, 10, 27, 28, 29, 12, 30, 31, 13, 32, 33, 15, 34, 35, 17, 18, 36, 37, 20, 21, 19, 38, 39, 40, 41, 42, 43, 44, 22, 45, 23, 46, 24, 47, 24, 48, 26, 50, 51, 52 }, order { single, double, 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, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 10, below 27, parity any, 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 }, conformers { { x { { 73658, 10, -4 }, { 7919, 10, -4 }, { -28258, 10, -4 }, { -63576, 10, -4 }, { -1204, 10, -3 }, { 15472, 10, -4 }, { -60407, 10, -4 }, { -1018, 10, -4 }, { 1124, 10, -3 }, { 2028, 10, -4 }, { -8727, 10, -4 }, { 12569, 10, -4 }, { 5716, 10, -4 }, { -25206, 10, -4 }, { 15352, 10, -4 }, { 29552, 10, -4 }, { -3608, 10, -3 }, { 25608, 10, -4 }, { -49681, 10, -4 }, { 34026, 10, -4 }, { 38718, 10, -4 }, { 47664, 10, -4 }, { 52356, 10, -4 }, { 56829, 10, -4 }, { -66478, 10, -4 }, { -77238, 10, -4 }, { -4223, 10, -4 }, { 1925, 10, -3 }, { 8676, 10, -4 }, { 5312, 10, -4 }, { -7164, 10, -4 }, { -14911, 10, -4 }, { -11449, 10, -4 }, { 22039, 10, -4 }, { 9209, 10, -4 }, { 19019, 10, -4 }, { 6071, 10, -4 }, { -34799, 10, -4 }, { -35319, 10, -4 }, { 35135, 10, -4 }, { 27439, 10, -4 }, { 22093, 10, -4 }, { -50705, 10, -4 }, { -511, 10, -2 }, { 27333, 10, -4 }, { 35658, 10, -4 }, { 51022, 10, -4 }, { 59381, 10, -4 }, { -63511, 10, -4 }, { -83767, 10, -4 }, { -83282, 10, -4 }, { -72626, 10, -4 } }, y { { -15399, 10, -4 }, { -24837, 10, -4 }, { 17611, 10, -4 }, { -2568, 10, -4 }, { 1762, 10, -4 }, { -6761, 10, -4 }, { -6901, 10, -4 }, { 11013, 10, -4 }, { 3422, 10, -4 }, { 1943, 10, -3 }, { -11799, 10, -4 }, { 30028, 10, -4 }, { -14809, 10, -4 }, { 6209, 10, -4 }, { 38601, 10, -4 }, { -8849, 10, -4 }, { -3862, 10, -4 }, { 49435, 10, -4 }, { 2392, 10, -4 }, { -14153, 10, -4 }, { -5566, 10, -4 }, { -16179, 10, -4 }, { -7591, 10, -4 }, { -12897, 10, -4 }, { -8604, 10, -4 }, { -19128, 10, -4 }, { 17837, 10, -4 }, { 10415, 10, -4 }, { -1914, 10, -4 }, { 13089, 10, -4 }, { 24365, 10, -4 }, { -14305, 10, -4 }, { -18541, 10, -4 }, { 25453, 10, -4 }, { 36413, 10, -4 }, { 32288, 10, -4 }, { 4331, 10, -3 }, { -12571, 10, -4 }, { -7172, 10, -4 }, { 45066, 10, -4 }, { 5545, 10, -3 }, { 56122, 10, -4 }, { 583, 10, -3 }, { 11085, 10, -4 }, { -16354, 10, -4 }, { -1774, 10, -4 }, { -20213, 10, -4 }, { -5067, 10, -4 }, { -12583, 10, -4 }, { -17676, 10, -4 }, { -18446, 10, -4 }, { -29027, 10, -4 } }, z { { -4664, 10, -4 }, { -8542, 10, -4 }, { 11641, 10, -4 }, { -17541, 10, -4 }, { 636, 10, -3 }, { 4338, 10, -4 }, { 5121, 10, -4 }, { 8929, 10, -4 }, { 13944, 10, -4 }, { -3504, 10, -4 }, { 2112, 10, -4 }, { -511, 10, -4 }, { -1699, 10, -4 }, { 8063, 10, -4 }, { -12855, 10, -4 }, { 2159, 10, -4 }, { 5188, 10, -4 }, { -9916, 10, -4 }, { 7463, 10, -4 }, { -9941, 10, -4 }, { 12148, 10, -4 }, { -12052, 10, -4 }, { 10039, 10, -4 }, { -2061, 10, -4 }, { -7245, 10, -4 }, { -6973, 10, -4 }, { 16911, 10, -4 }, { 16398, 10, -4 }, { 23196, 10, -4 }, { -11831, 10, -4 }, { -6914, 10, -4 }, { -6566, 10, -4 }, { 10314, 10, -4 }, { 2505, 10, -4 }, { 7747, 10, -4 }, { -21034, 10, -4 }, { -16298, 10, -4 }, { 11709, 10, -4 }, { -5223, 10, -4 }, { -6754, 10, -4 }, { -18875, 10, -4 }, { -1994, 10, -4 }, { 17819, 10, -4 }, { 931, 10, -4 }, { -18192, 10, -4 }, { 21851, 10, -4 }, { -21571, 10, -4 }, { 17941, 10, -4 }, { 1295, 10, -3 }, { 1681, 10, -4 }, { -1606, 10, -3 }, { -6439, 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 "0436EBD900000001" }, { 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 { 652617, 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 { 35522, 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 { "10930396 42 18265026138764031032", "11315621 136 18341327916231239423", "11763715 3 17202228264310702288", "12166972 35 18342739619829611777", "12623949 98 17131001866841012238", "12788726 201 17823421492424127776", "13540713 4 17606132920492674801", "13782708 43 17771915939594549334", "13862211 1 18341894056480152923", "14068700 675 18343022172880231705", "15183329 4 14923940129133581999", "15439362 3 18118404179461337388", "15849732 13 18202560678859295303", "167882 2 18191314972868046388", "1813 80 18410860923690845056", "18222031 100 18409729543104818866", "18681886 176 18341607127269120179", "20028762 73 18060136552953378727", "20554085 129 17841709918037141976", "20612939 158 18336828697390915073", "21267235 1 17917994966410163803", "21344244 246 18265336281825138909", "21709351 56 18410007716090650013", "23402539 116 18337394816787406466", "23559900 14 18338514252773672433", "24771293 8 18342460339945439552", "25019877 29 17203608164552246438", "3004659 81 18411973681699245707", "3380486 145 17974307425089749513", "4340502 62 13830131689413324550", "46194498 28 18334568084225302229", "469060 322 18193010222709487048" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50439, 10, -2 }, { 1702, 10, -2 }, { 386, 10, -2 }, { 132, 10, -2 }, { 2037, 10, -2 }, { 73, 10, -1 }, { 8, 10, -2 }, { -1422, 10, -2 }, { 461, 10, -2 }, { -407, 10, -2 }, { 203, 10, -2 }, { 13, 10, -2 }, { 15, 10, -2 }, { -101, 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 { 1022806, 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 { 2931, 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 { 1, 32, 75, 72, 218, 130, 226, 47, 205, 63, 175, 51, 159, 10, 25, 70, 23, 81, 36, 66, 187, 113, 210, 38, 87, 211, 221, 198, 162, 56, 154, 30, 144, 96, 149, 165, 151, 132, 124, 172, 155, 150, 6, 60, 223, 161, 134, 126, 171, 199, 200, 173, 99, 33, 137, 117, 105, 219, 202, 224, 185, 28, 77, 160, 74, 222, 108, 207, 142, 139, 129, 54, 138, 46, 89, 190, 26, 228, 31, 48, 128, 40, 76, 193, 44, 148, 168, 135, 103, 183, 147, 214, 195, 116, 45, 43, 20, 178, 181, 79, 41, 158, 201, 220, 50, 119, 86, 110, 217, 115, 62, 57, 146, 109, 156, 3, 145, 84, 73, 166, 157, 133, 42, 59, 4, 184, 95, 120, 35, 153, 208, 85, 18, 102, 227, 34, 83, 125, 100, 170, 14, 52, 49, 196, 37, 179, 9, 15, 136, 177, 13, 141, 94, 104, 12, 143, 191, 24, 16, 186, 140, 118, 80, 21, 167, 163, 206, 2, 225, 112, 209, 131, 98, 169, 17, 92, 122, 174, 67, 215, 11, 212, 39, 216, 5, 127, 22, 68, 58, 197, 164, 106, 82, 97, 90, 71, 180, 123, 8, 27, 203, 114, 69, 204, 188, 64, 88, 192, 111, 19, 194, 61, 65, 182, 107, 78, 55, 29, 176, 189, 152, 53, 91, 213, 7, 101, 93, 121 } } } } }, 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 { "27", "1 -0.18", "11 0.36", "13 0.57", "14 0.57", "16 0.12", "17 0.06", "19 0.3", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.18", "25 0.57", "26 0.06", "3 -0.57", "4 -0.57", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.37", "5 -0.66", "6 -0.48", "7 -0.73", "8 0.3", "9 0.3" } }, { 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 { 1, 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 { "7", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "6 16 20 21 22 23 24 rings", "6 5 6 8 9 11 13 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }