PC-Compounds ::= { { id { id cid 46498151 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 24, 24, 24 }, aid2 { 7, 8, 21, 24, 14, 23, 6, 14, 36, 18, 39, 10, 11, 25, 9, 12, 13, 14, 26, 27, 28, 29, 30, 31, 15, 32, 16, 33, 16, 34, 35, 18, 19, 20, 37, 21, 38, 22, 40, 23, 23, 41, 42, 43, 44 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 19, lbottom 20, right 18, rtop 6, rbottom 37, parity same, type planar } }, 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 }, conformers { { x { { 39348, 10, -4 }, { -51621, 10, -4 }, { 13955, 10, -4 }, { -6938, 10, -3 }, { 5937, 10, -4 }, { -6931, 10, -4 }, { 44744, 10, -4 }, { 40688, 10, -4 }, { 29484, 10, -4 }, { 33529, 10, -4 }, { 55573, 10, -4 }, { 53477, 10, -4 }, { 31067, 10, -4 }, { 15763, 10, -4 }, { 55062, 10, -4 }, { 43856, 10, -4 }, { -30108, 10, -4 }, { -17151, 10, -4 }, { -34519, 10, -4 }, { -39816, 10, -4 }, { -47404, 10, -4 }, { -5277, 10, -3 }, { -57526, 10, -4 }, { -55256, 10, -4 }, { 4925, 10, -3 }, { 25928, 10, -4 }, { 37291, 10, -4 }, { 28467, 10, -4 }, { 63592, 10, -4 }, { 59933, 10, -4 }, { 51522, 10, -4 }, { 62331, 10, -4 }, { 22606, 10, -4 }, { 6502, 10, -3 }, { 45097, 10, -4 }, { 7344, 10, -4 }, { -13904, 10, -4 }, { -27403, 10, -4 }, { -8413, 10, -4 }, { -3648, 10, -3 }, { -60081, 10, -4 }, { -63444, 10, -4 }, { -46678, 10, -4 }, { -58729, 10, -4 } }, y { { 12059, 10, -4 }, { 21026, 10, -4 }, { 5204, 10, -4 }, { 416, 10, -4 }, { -8707, 10, -4 }, { -405, 10, -3 }, { 22399, 10, -4 }, { -738, 10, -4 }, { -8681, 10, -4 }, { 31713, 10, -4 }, { 2978, 10, -3 }, { -5876, 10, -4 }, { -21763, 10, -4 }, { -3412, 10, -4 }, { -18958, 10, -4 }, { -26901, 10, -4 }, { -913, 10, -3 }, { -12321, 10, -4 }, { 4624, 10, -4 }, { -19401, 10, -4 }, { 8012, 10, -4 }, { -16394, 10, -4 }, { -2399, 10, -4 }, { 23499, 10, -4 }, { 18292, 10, -4 }, { 26183, 10, -4 }, { 3984, 10, -3 }, { 36051, 10, -4 }, { 22961, 10, -4 }, { 37836, 10, -4 }, { 34087, 10, -4 }, { 104, 10, -4 }, { -28347, 10, -4 }, { -22974, 10, -4 }, { -37109, 10, -4 }, { -15306, 10, -4 }, { -22617, 10, -4 }, { 12411, 10, -4 }, { 5799, 10, -4 }, { -29653, 10, -4 }, { -2398, 10, -3 }, { 16958, 10, -4 }, { 22336, 10, -4 }, { 33848, 10, -4 } }, z { { -7135, 10, -4 }, { 1361, 10, -4 }, { -11013, 10, -4 }, { -5199, 10, -4 }, { 5687, 10, -4 }, { 4167, 10, -4 }, { 107, 10, -3 }, { -2638, 10, -4 }, { -208, 10, -4 }, { 5412, 10, -4 }, { -6651, 10, -4 }, { -493, 10, -4 }, { 4367, 10, -4 }, { -2444, 10, -4 }, { 4082, 10, -4 }, { 6511, 10, -4 }, { -506, 10, -4 }, { 1032, 10, -4 }, { 1226, 10, -4 }, { -3913, 10, -4 }, { -269, 10, -4 }, { -5487, 10, -4 }, { -377, 10, -3 }, { 14811, 10, -4 }, { 10209, 10, -4 }, { 11035, 10, -4 }, { 11699, 10, -4 }, { -3282, 10, -4 }, { -965, 10, -3 }, { -664, 10, -4 }, { -15876, 10, -4 }, { -2435, 10, -4 }, { 6114, 10, -4 }, { 5714, 10, -4 }, { 10007, 10, -4 }, { 13255, 10, -4 }, { -29, 10, -3 }, { 3744, 10, -4 }, { 5926, 10, -4 }, { -5194, 10, -4 }, { -8027, 10, -4 }, { 18006, 10, -4 }, { 21527, 10, -4 }, { 15554, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C5816700000005" }, { 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 { 772839, 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 { 47207, 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 { "10411042 1 18119805804243621794", "10595046 47 18411980308142901215", "11089746 13 18408323276549771954", "11405975 8 18410012126193836219", "12107183 9 18051412872868212979", "12236239 1 18411698746966326723", "13073987 5 18408888468597506035", "13167372 99 18341333305623463304", "13167823 11 18411696595230123743", "13533116 47 18409165519715554310", "13785724 45 17981611455728049270", "13878862 14 18263341690565185284", "14528608 73 18340488966803602430", "15183329 4 18410012104861385255", "15250474 111 18270948141850066039", "16993427 108 17243835885468641554", "17844677 252 18411987974611908867", "18681886 176 18272364270604520306", "20157964 124 18408885165772806614", "20281389 69 18260547793154203677", "21033648 144 18187075196080921287", "21033648 29 16660633051805043695", "21315763 28 18411979157044309975", "21315764 268 18335414664844193573", "23081809 10 18131066052492721279", "23536379 177 18410854326526347371", "23559900 14 18271518724239225986", "23569943 247 17315626297157607523", "268830 7 18334569135827527495", "2838139 119 18263919939783055821", "29717793 49 18202004317702489998", "3004659 81 18342175536268704442", "3411729 13 18262232344110880960", "34797466 226 17774733051049732445", "4073 2 18041564757708790978", "4214541 1 18411698760272948759", "44555599 121 18342463604120623537", "5104073 3 18259988184126254571", "54446538 1 18411697669329981191", "57091435 61 18196648708554704040", "67856867 119 18412539929517468402", "9971528 1 17822009826345921782" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46047, 10, -2 }, { 1837, 10, -2 }, { 332, 10, -2 }, { 87, 10, -2 }, { 1394, 10, -2 }, { 194, 10, -2 }, { -9, 10, -2 }, { 384, 10, -2 }, { 45, 10, -2 }, { -399, 10, -2 }, { -57, 10, -2 }, { 25, 10, -2 }, { 23, 10, -2 }, { -229, 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 { 968366, 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 { 2592, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 160, 87, 137, 117, 105, 70, 39, 106, 155, 35, 162, 41, 176, 15, 73, 169, 181, 133, 16, 36, 120, 14, 109, 142, 6, 95, 47, 64, 48, 9, 183, 61, 165, 166, 103, 178, 140, 113, 167, 146, 7, 168, 57, 153, 186, 115, 127, 79, 121, 187, 38, 161, 154, 128, 12, 111, 88, 152, 76, 180, 99, 81, 170, 8, 69, 159, 175, 13, 63, 49, 68, 42, 84, 59, 108, 80, 102, 185, 21, 189, 78, 112, 190, 144, 37, 40, 119, 172, 62, 195, 148, 150, 58, 138, 107, 131, 22, 100, 3, 171, 46, 158, 193, 23, 93, 143, 1, 90, 164, 134, 20, 54, 156, 141, 157, 50, 25, 163, 151, 56, 182, 2, 60, 194, 101, 83, 192, 43, 191, 139, 72, 85, 94, 82, 174, 66, 97, 188, 114, 173, 129, 132, 17, 77, 75, 92, 4, 125, 96, 19, 28, 91, 184, 145, 177, 52, 110, 179, 98, 29, 11, 130, 34, 51, 44, 124, 122, 118, 74, 10, 89, 53, 135, 86, 104, 116, 26, 32, 126, 30, 147, 24, 18, 55, 136, 65, 31, 123, 71, 67, 33, 45, 27, 149 } } } } }, 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 { "31", "1 -0.36", "12 -0.15", "13 -0.15", "14 0.54", "15 -0.15", "16 -0.15", "18 -0.05", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.09", "22 -0.14", "23 0.54", "24 0.28", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.4", "4 -0.57", "40 0.15", "41 0.15", "5 -0.41", "6 -0.52", "7 0.28", "8 0.08", "9 0.09" } }, { 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 { 7, 10, 0 } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "3 7 10 11 hydrophobe", "6 17 19 20 21 22 23 rings", "6 8 9 12 13 15 16 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }