PC-Compounds ::= { { id { id cid 17821029 }, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, element { cl, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 30, 31, 32, 33, 33, 34, 34, 36, 36, 37, 37, 38, 38, 39, 39, 40 }, aid2 { 32, 35, 14, 21, 24, 27, 12, 13, 15, 9, 24, 55, 18, 20, 27, 10, 11, 17, 12, 41, 42, 13, 43, 44, 45, 46, 47, 48, 16, 18, 19, 16, 49, 50, 51, 52, 22, 23, 53, 54, 25, 26, 21, 56, 57, 58, 59, 28, 60, 29, 61, 30, 32, 62, 33, 63, 34, 31, 64, 31, 65, 66, 67, 68, 69, 35, 35, 70, 36, 37, 38, 71, 39, 72, 40, 73, 40, 74, 75 }, order { 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, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 3, top 16, bottom 18, below 19, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { -24492, 10, -4 }, { -26292, 10, -4 }, { -26063, 10, -4 }, { 61868, 10, -4 }, { -39336, 10, -4 }, { 12635, 10, -4 }, { 44168, 10, -4 }, { -38829, 10, -4 }, { 40622, 10, -4 }, { 28169, 10, -4 }, { 36772, 10, -4 }, { 15254, 10, -4 }, { 23735, 10, -4 }, { -25171, 10, -4 }, { 78, 10, -4 }, { -11801, 10, -4 }, { 52628, 10, -4 }, { -37273, 10, -4 }, { -25434, 10, -4 }, { -39614, 10, -4 }, { -27385, 10, -4 }, { 57179, 10, -4 }, { 58963, 10, -4 }, { 5451, 10, -3 }, { -24926, 10, -4 }, { -26196, 10, -4 }, { -40008, 10, -4 }, { 68059, 10, -4 }, { 69842, 10, -4 }, { 5584, 10, -3 }, { 74391, 10, -4 }, { -25182, 10, -4 }, { -26454, 10, -4 }, { -4208, 10, -3 }, { -25948, 10, -4 }, { -55022, 10, -4 }, { -31109, 10, -4 }, { -56994, 10, -4 }, { -33082, 10, -4 }, { -46024, 10, -4 }, { 26645, 10, -4 }, { 29718, 10, -4 }, { 44607, 10, -4 }, { 35142, 10, -4 }, { 7175, 10, -4 }, { 15882, 10, -4 }, { 24948, 10, -4 }, { 21687, 10, -4 }, { -546, 10, -4 }, { -68, 10, -4 }, { -10803, 10, -4 }, { -11689, 10, -4 }, { -3648, 10, -3 }, { -46582, 10, -4 }, { 38872, 10, -4 }, { -40432, 10, -4 }, { -48722, 10, -4 }, { -18248, 10, -4 }, { -28437, 10, -4 }, { 52452, 10, -4 }, { 55939, 10, -4 }, { -24363, 10, -4 }, { -26594, 10, -4 }, { 71617, 10, -4 }, { 74796, 10, -4 }, { 56523, 10, -4 }, { 64898, 10, -4 }, { 47149, 10, -4 }, { 82871, 10, -4 }, { -27044, 10, -4 }, { -6364, 10, -3 }, { -20984, 10, -4 }, { -6707, 10, -3 }, { -24541, 10, -4 }, { -47558, 10, -4 } }, y { { 5146, 10, -3 }, { 71195, 10, -4 }, { 8424, 10, -4 }, { 11491, 10, -4 }, { -17528, 10, -4 }, { 6578, 10, -4 }, { -3563, 10, -4 }, { -9416, 10, -4 }, { -3744, 10, -4 }, { -12745, 10, -4 }, { 10674, 10, -4 }, { -7004, 10, -4 }, { 15558, 10, -4 }, { 11107, 10, -4 }, { 11665, 10, -4 }, { 5733, 10, -4 }, { -9495, 10, -4 }, { 4584, 10, -4 }, { 26349, 10, -4 }, { -11453, 10, -4 }, { -5322, 10, -4 }, { -22388, 10, -4 }, { -181, 10, -3 }, { 4076, 10, -4 }, { 31663, 10, -4 }, { 34856, 10, -4 }, { -19316, 10, -4 }, { -27596, 10, -4 }, { -702, 10, -3 }, { 2599, 10, -4 }, { -1991, 10, -3 }, { 45486, 10, -4 }, { 48677, 10, -4 }, { -33157, 10, -4 }, { 53992, 10, -4 }, { -38032, 10, -4 }, { -41437, 10, -4 }, { -51183, 10, -4 }, { -54588, 10, -4 }, { -5946, 10, -3 }, { -14216, 10, -4 }, { -22732, 10, -4 }, { 1803, 10, -3 }, { 10997, 10, -4 }, { -13833, 10, -4 }, { -7201, 10, -4 }, { 16531, 10, -4 }, { 25598, 10, -4 }, { 9774, 10, -4 }, { 22549, 10, -4 }, { 786, 10, -3 }, { -5179, 10, -4 }, { 5448, 10, -4 }, { 96, 10, -2 }, { -9466, 10, -4 }, { -21999, 10, -4 }, { -6389, 10, -4 }, { -10787, 10, -4 }, { -5751, 10, -4 }, { -28522, 10, -4 }, { 8295, 10, -4 }, { 25103, 10, -4 }, { 31146, 10, -4 }, { -37626, 10, -4 }, { -1034, 10, -4 }, { -7981, 10, -4 }, { 7684, 10, -4 }, { 7063, 10, -4 }, { -23962, 10, -4 }, { 55163, 10, -4 }, { -31664, 10, -4 }, { -37733, 10, -4 }, { -54977, 10, -4 }, { -61034, 10, -4 }, { -697, 10, -2 } }, z { { -2936, 10, -3 }, { -3768, 10, -4 }, { 17803, 10, -4 }, { 14107, 10, -4 }, { -21497, 10, -4 }, { 185, 10, -4 }, { 1547, 10, -3 }, { 408, 10, -4 }, { 1301, 10, -4 }, { -944, 10, -4 }, { -2895, 10, -4 }, { 5031, 10, -4 }, { 352, 10, -3 }, { 3642, 10, -4 }, { 5696, 10, -4 }, { -1835, 10, -4 }, { -6429, 10, -4 }, { -349, 10, -3 }, { 1596, 10, -4 }, { 14865, 10, -4 }, { 21433, 10, -4 }, { -3663, 10, -4 }, { -16197, 10, -4 }, { 20567, 10, -4 }, { -11291, 10, -4 }, { 12624, 10, -4 }, { -9347, 10, -4 }, { -10666, 10, -4 }, { -23201, 10, -4 }, { 35488, 10, -4 }, { -20435, 10, -4 }, { -13149, 10, -4 }, { 10767, 10, -4 }, { -4912, 10, -4 }, { -212, 10, -3 }, { -3086, 10, -4 }, { -2528, 10, -4 }, { 1125, 10, -4 }, { 1681, 10, -4 }, { 3507, 10, -4 }, { -11733, 10, -4 }, { 3335, 10, -4 }, { -814, 10, -4 }, { -13769, 10, -4 }, { 2208, 10, -4 }, { 15991, 10, -4 }, { 14384, 10, -4 }, { -407, 10, -4 }, { 16485, 10, -4 }, { 4439, 10, -4 }, { -12558, 10, -4 }, { -1043, 10, -4 }, { -14379, 10, -4 }, { -529, 10, -4 }, { 21823, 10, -4 }, { 17553, 10, -4 }, { 18269, 10, -4 }, { 18894, 10, -4 }, { 32321, 10, -4 }, { 3957, 10, -4 }, { -18692, 10, -4 }, { -1994, 10, -3 }, { 22819, 10, -4 }, { -85, 10, -2 }, { -3079, 10, -3 }, { 38176, 10, -4 }, { 38905, 10, -4 }, { 40398, 10, -4 }, { -25879, 10, -4 }, { 19472, 10, -4 }, { -4911, 10, -4 }, { -3908, 10, -4 }, { 255, 10, -3 }, { 3541, 10, -4 }, { 6787, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "010FED6500000001" }, { 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 { 1176435, 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 { 50748, 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 { "10290309 65 17907306446784077665", "10319688 140 17329428858111617359", "10319688 45 18410859888772356387", "10940486 97 18262816055382733060", "10974685 15 18410854356881223658", "11056379 131 18411420574892858397", "11062273 23 18335705984366124593", "11093857 5 18341324501615889266", "11136131 41 16534243421108437203", "11227688 84 17829637262871957467", "11315621 246 18411427214981273014", "11411753 3 18130498661980946576", "11607047 191 16555129306483171035", "117089 54 18195255644101851863", "11763715 3 18192451859359164109", "12106331 60 18114754814374243530", "12342043 65 17917437561771042658", "12758862 56 18263643030541457187", "13690498 29 18335995189671609132", "13782708 43 17989492909863263422", "14068700 675 18042112310098499685", "15001296 14 18411412951685026802", "15230672 131 17905899080823509126", "15361156 5 18261693513918275512", "15400415 2 17834115247446828036", "15439362 3 17112416611486033085", "21716022 299 17901400205411783661", "25223398 141 18272374140422964686", "32027 91 17905315588289417463", "3383291 50 18266452110461408033", "3388396 114 17681585793379135828", "4017518 198 17903078833091718285", "4046055 25 18264777721481164741", "4144715 1 18272084960243860904", "504843 32 18122346779049666261", "613672 6 18125419029328676487", "6698420 124 17843408371185654785", "6700243 42 17840348542131237228" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 79437, 10, -2 }, { 1771, 10, -2 }, { 988, 10, -2 }, { 227, 10, -2 }, { 3573, 10, -2 }, { 493, 10, -2 }, { 55, 10, -2 }, { -1695, 10, -2 }, { -359, 10, -2 }, { -2584, 10, -2 }, { -297, 10, -2 }, { 313, 10, -2 }, { 13, 10, -1 }, { 269, 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 { 1689956, 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 { 441, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 63, 68, 218, 96, 235, 152, 119, 106, 192, 129, 153, 169, 133, 160, 118, 138, 214, 204, 213, 2, 51, 46, 40, 76, 110, 148, 189, 61, 159, 197, 205, 207, 108, 162, 172, 186, 32, 101, 191, 232, 117, 3, 135, 222, 193, 112, 212, 225, 201, 219, 224, 188, 116, 35, 64, 94, 104, 98, 171, 182, 179, 208, 25, 86, 180, 156, 187, 198, 217, 87, 223, 178, 123, 196, 7, 91, 211, 62, 83, 93, 221, 226, 10, 67, 210, 206, 105, 220, 21, 164, 158, 111, 77, 120, 31, 170, 157, 41, 167, 199, 236, 99, 145, 107, 78, 84, 45, 174, 11, 203, 137, 85, 20, 132, 100, 130, 13, 165, 142, 26, 38, 230, 147, 127, 154, 227, 114, 28, 190, 184, 200, 39, 234, 19, 4, 143, 175, 54, 181, 90, 80, 141, 146, 202, 195, 229, 30, 48, 177, 43, 149, 228, 216, 115, 134, 151, 166, 136, 12, 37, 59, 109, 27, 42, 81, 44, 79, 24, 18, 60, 163, 29, 92, 150, 17, 144, 16, 72, 209, 88, 55, 185, 215, 102, 173, 23, 71, 14, 22, 131, 121, 122, 70, 113, 36, 126, 97, 103, 183, 161, 176, 89, 95, 65, 155, 125, 139, 50, 140, 168, 33, 15, 128, 57, 66, 233, 231, 56, 6, 53, 75, 47, 49, 58, 82, 52, 74, 73, 5, 194, 34, 8, 9, 124, 69 } } } } }, 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 { "51", "1 -0.18", "12 0.27", "13 0.27", "14 0.42", "15 0.27", "17 -0.14", "18 0.3", "19 -0.14", "2 -0.18", "20 0.3", "21 0.28", "22 -0.15", "23 -0.15", "24 0.57", "25 -0.15", "26 -0.15", "27 0.54", "28 -0.15", "29 -0.15", "3 -0.56", "30 0.06", "31 -0.15", "32 0.18", "33 -0.15", "34 0.09", "35 0.18", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.57", "40 -0.15", "5 -0.57", "55 0.37", "6 -0.81", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "69 0.15", "7 -0.73", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "75 0.15", "8 -0.66", "9 0.44" } }, { 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 { 114, 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 { "10", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "6 17 22 23 28 29 31 rings", "6 19 25 26 32 33 35 rings", "6 3 8 14 18 20 21 rings", "6 34 36 37 38 39 40 rings", "6 6 9 10 11 12 13 rings" } } }, count { heavy-atom 40, 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 2 } } }