PC-Compounds ::= { { id { id cid 60159415 }, 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 }, element { cl, f, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27 }, aid2 { 25, 24, 13, 21, 12, 15, 39, 16, 21, 42, 8, 9, 10, 11, 12, 28, 29, 13, 30, 31, 32, 33, 34, 35, 36, 37, 14, 14, 38, 16, 17, 18, 19, 40, 20, 41, 20, 43, 44, 22, 23, 24, 25, 45, 26, 27, 27, 46, 47 }, order { 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, double, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, double, 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 }, conformers { { x { { 7034, 10, -3 }, { 19858, 10, -4 }, { -50147, 10, -4 }, { 3356, 10, -3 }, { -13498, 10, -4 }, { 13847, 10, -4 }, { -4499, 10, -3 }, { -29863, 10, -4 }, { -48951, 10, -4 }, { -48035, 10, -4 }, { -5321, 10, -3 }, { -25085, 10, -4 }, { -44252, 10, -4 }, { -31879, 10, -4 }, { -9635, 10, -4 }, { 3821, 10, -4 }, { -19464, 10, -4 }, { 745, 10, -3 }, { -15836, 10, -4 }, { -2379, 10, -4 }, { 27661, 10, -4 }, { 35792, 10, -4 }, { 4783, 10, -3 }, { 31409, 10, -4 }, { 55486, 10, -4 }, { 39064, 10, -4 }, { 51103, 10, -4 }, { -27447, 10, -4 }, { -24079, 10, -4 }, { -59853, 10, -4 }, { -44596, 10, -4 }, { -58704, 10, -4 }, { -42493, 10, -4 }, { -4526, 10, -3 }, { -63945, 10, -4 }, { -50585, 10, -4 }, { -5157, 10, -3 }, { -2852, 10, -3 }, { -7481, 10, -4 }, { -3002, 10, -3 }, { 17596, 10, -4 }, { 10477, 10, -4 }, { -23479, 10, -4 }, { 432, 10, -4 }, { 51274, 10, -4 }, { 35647, 10, -4 }, { 56963, 10, -4 } }, y { { 1377, 10, -3 }, { 13122, 10, -4 }, { 999, 10, -4 }, { -21444, 10, -4 }, { -1549, 10, -4 }, { -8803, 10, -4 }, { 19121, 10, -4 }, { 16312, 10, -4 }, { 18437, 10, -4 }, { 3321, 10, -3 }, { 8976, 10, -4 }, { 41, 10, -2 }, { 5705, 10, -4 }, { -819, 10, -4 }, { -14967, 10, -4 }, { -18537, 10, -4 }, { -24858, 10, -4 }, { -31998, 10, -4 }, { -38318, 10, -4 }, { -41889, 10, -4 }, { -10729, 10, -4 }, { 1707, 10, -4 }, { 1887, 10, -4 }, { 13181, 10, -4 }, { 13539, 10, -4 }, { 24834, 10, -4 }, { 25013, 10, -4 }, { 1524, 10, -3 }, { 2492, 10, -3 }, { 19034, 10, -4 }, { 26805, 10, -4 }, { 35558, 10, -4 }, { 40875, 10, -4 }, { 34077, 10, -4 }, { 11016, 10, -4 }, { 9514, 10, -4 }, { -1346, 10, -4 }, { -9405, 10, -4 }, { 4573, 10, -4 }, { -22514, 10, -4 }, { -35649, 10, -4 }, { 78, 10, -3 }, { -46025, 10, -4 }, { -52376, 10, -4 }, { -7012, 10, -4 }, { 33764, 10, -4 }, { 34164, 10, -4 } }, z { { -15507, 10, -4 }, { 14069, 10, -4 }, { -25737, 10, -4 }, { 212, 10, -4 }, { 3991, 10, -4 }, { 2254, 10, -4 }, { 5505, 10, -4 }, { 693, 10, -3 }, { -9332, 10, -4 }, { 1091, 10, -3 }, { 13736, 10, -4 }, { -608, 10, -4 }, { -1602, 10, -3 }, { -11094, 10, -4 }, { 3511, 10, -4 }, { 2653, 10, -4 }, { 3898, 10, -4 }, { 2181, 10, -4 }, { 3428, 10, -4 }, { 2568, 10, -4 }, { 1096, 10, -4 }, { 658, 10, -4 }, { -6387, 10, -4 }, { 727, 10, -3 }, { -6819, 10, -4 }, { 6837, 10, -4 }, { -205, 10, -4 }, { 17594, 10, -4 }, { 33, 10, -2 }, { -10359, 10, -4 }, { -14931, 10, -4 }, { 10042, 10, -4 }, { 5378, 10, -4 }, { 21475, 10, -4 }, { 12881, 10, -4 }, { 24364, 10, -4 }, { 10481, 10, -4 }, { -16808, 10, -4 }, { 9394, 10, -4 }, { 4965, 10, -4 }, { 1586, 10, -4 }, { 2463, 10, -4 }, { 3825, 10, -4 }, { 2238, 10, -4 }, { -11609, 10, -4 }, { 11985, 10, -4 }, { -455, 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 "0395F5B700000001" }, { 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 { 892752, 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 { 45673, 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 { "105312 117 18335988639878007990", "10937287 8 18409727352682462931", "11135609 187 18336531773501496941", "1200032 147 18188503380175956216", "12390115 104 18337117846720011111", "12596602 18 14418136210165877076", "12788726 201 17973429194519555771", "13590594 115 17330554246205312459", "13911987 19 18261663823184204029", "13944108 23 17834119645540954740", "14251764 75 18408328773955163920", "14347329 18 18410290350323480592", "14790565 3 18339649931920770681", "14840074 17 17822014215497251412", "14848178 96 18409721842186330229", "14931854 50 18273207591110807365", "14950920 106 13479135717659623220", "15183329 4 17775568619842111700", "15513586 35 16882185928697001100", "18608769 82 18267309901160252163", "19301679 30 9799406763379372935", "20238998 120 17690562305530382515", "21033648 144 18113897135190411783", "21279426 13 18341344366282485166", "22122407 14 17837224679879933905", "22393880 68 18268996552461211002", "23559900 14 18343021069791249530", "23845131 108 18261679182140488627", "24771293 8 17911497832708124698", "283562 15 18263359368925537915", "2838139 119 18342454837891574028", "312425 54 12612743597461706564", "38570 142 18058466330376313617", "4058900 60 18264780873628177993", "4258327 124 17386855074228349255", "469060 322 16515959384826548447", "474 4 18339355241656341483", "5104073 3 18114176476095942930", "5252454 2 18259979392776396956", "56616090 163 18410581712388453882", "59755656 520 18409454703810479634", "6034566 193 18261117391490289141", "633830 44 18270962324105591327", "6371009 1 18194100955017544472", "7288768 16 18186526501139584755", "7808743 9 18335423516908570080", "7970288 3 9655284921798671948" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52854, 10, -2 }, { 1459, 10, -2 }, { 452, 10, -2 }, { 137, 10, -2 }, { 977, 10, -2 }, { 413, 10, -2 }, { 67, 10, -2 }, { -1552, 10, -2 }, { 445, 10, -2 }, { -153, 10, -2 }, { -12, 10, -1 }, { -146, 10, -2 }, { -65, 10, -2 }, { -7, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 113217, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2927, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 133, 247, 39, 210, 150, 244, 245, 149, 134, 124, 145, 95, 303, 168, 283, 183, 55, 119, 28, 45, 85, 181, 207, 259, 50, 122, 260, 205, 109, 236, 268, 51, 174, 52, 72, 257, 43, 192, 213, 261, 129, 111, 280, 219, 154, 4, 159, 68, 293, 41, 176, 57, 104, 287, 278, 188, 65, 301, 53, 299, 169, 282, 49, 108, 218, 248, 44, 225, 118, 170, 33, 208, 75, 20, 152, 275, 94, 238, 93, 106, 227, 267, 272, 173, 110, 291, 290, 27, 266, 271, 296, 222, 5, 276, 234, 22, 214, 226, 286, 249, 35, 258, 306, 29, 201, 184, 295, 25, 202, 187, 3, 215, 128, 123, 142, 289, 300, 34, 281, 279, 153, 125, 177, 252, 19, 61, 21, 298, 185, 284, 221, 155, 38, 277, 216, 2, 42, 103, 67, 163, 273, 135, 250, 167, 141, 195, 36, 40, 172, 32, 211, 23, 200, 237, 96, 24, 292, 17, 139, 264, 288, 99, 64, 302, 175, 294, 144, 224, 13, 220, 209, 186, 81, 246, 158, 165, 90, 136, 130, 203, 199, 228, 47, 254, 243, 48, 56, 120, 138, 162, 180, 74, 88, 131, 12, 307, 304, 151, 10, 231, 233, 191, 182, 117, 305, 78, 143, 54, 217, 77, 239, 269, 164, 179, 14, 274, 87, 100, 270, 89, 9, 121, 86, 241, 82, 297, 97, 253, 70, 212, 204, 66, 146, 114, 46, 113, 147, 229, 232, 8, 127, 171, 256, 251, 16, 59, 115, 190, 107, 137, 112, 69, 98, 140, 308, 7, 235, 73, 83, 189, 157, 240, 30, 62, 18, 156, 265, 15, 166, 242, 285, 105, 194, 255, 71, 132, 80, 263, 6, 198, 178, 193, 126, 63, 60, 116, 148, 223, 160, 102, 161, 197, 230, 196, 76, 58, 206, 84, 92, 31, 79, 11, 101, 37, 26, 262, 91 } } } } }, 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 { "34", "1 -0.18", "12 -0.04", "13 0.49", "14 -0.14", "15 0.1", "16 0.12", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 0.54", "22 0.09", "23 -0.15", "24 0.19", "25 0.18", "26 -0.15", "27 -0.15", "3 -0.57", "38 0.15", "39 0.4", "4 -0.57", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.6", "6 -0.55", "8 0.14", "9 0.06" } }, { 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 { 56, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 donor", "3 7 10 11 hydrophobe", "6 15 16 17 18 19 20 rings", "6 22 23 24 25 26 27 rings", "6 7 8 9 12 13 14 rings" } } }, count { heavy-atom 27, 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 16 } } }