PC-Compounds ::= { { id { id cid 54688753 }, 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 }, element { cl, f, o, o, o, 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 }, charge { { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 22, 23, 12, 13, 15, 19, 46, 8, 9, 10, 27, 14, 15, 16, 11, 28, 29, 12, 30, 31, 13, 32, 33, 14, 34, 35, 36, 37, 38, 39, 40, 41, 17, 20, 42, 18, 19, 21, 43, 44, 20, 45, 22, 23, 24, 25, 26, 47, 26, 48, 49 }, order { single, single, single, single, 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, double, single, single, double, single, single, 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, 48, 49 }, conformers { { x { { -767, 10, -3 }, { -52067, 10, -4 }, { 60353, 10, -4 }, { -187, 10, -4 }, { -30429, 10, -4 }, { 40153, 10, -4 }, { 5846, 10, -4 }, { 28934, 10, -4 }, { 36715, 10, -4 }, { 53119, 10, -4 }, { 30285, 10, -4 }, { 48384, 10, -4 }, { 6394, 10, -3 }, { 18935, 10, -4 }, { -281, 10, -3 }, { 246, 10, -3 }, { -16163, 10, -4 }, { -25245, 10, -4 }, { -18821, 10, -4 }, { -9308, 10, -4 }, { -31559, 10, -4 }, { -24301, 10, -4 }, { -44995, 10, -4 }, { -30478, 10, -4 }, { -51173, 10, -4 }, { -43915, 10, -4 }, { 41585, 10, -4 }, { 1962, 10, -3 }, { 29219, 10, -4 }, { 34928, 10, -4 }, { 27625, 10, -4 }, { 55645, 10, -4 }, { 51496, 10, -4 }, { 30587, 10, -4 }, { 39696, 10, -4 }, { 46387, 10, -4 }, { 49955, 10, -4 }, { 65824, 10, -4 }, { 73321, 10, -4 }, { 20441, 10, -4 }, { 19098, 10, -4 }, { 9744, 10, -4 }, { -20221, 10, -4 }, { -3291, 10, -3 }, { -11663, 10, -4 }, { -29955, 10, -4 }, { -24963, 10, -4 }, { -61632, 10, -4 }, { -48727, 10, -4 } }, y { { 19873, 10, -4 }, { -498, 10, -3 }, { 23129, 10, -4 }, { -13751, 10, -4 }, { -1281, 10, -3 }, { 3216, 10, -4 }, { -23622, 10, -4 }, { -4773, 10, -4 }, { 17884, 10, -4 }, { 1321, 10, -4 }, { -19297, 10, -4 }, { 25029, 10, -4 }, { 9318, 10, -4 }, { -27997, 10, -4 }, { -16641, 10, -4 }, { -26638, 10, -4 }, { -12539, 10, -4 }, { -5068, 10, -4 }, { -15805, 10, -4 }, { -23028, 10, -4 }, { 6918, 10, -4 }, { 18591, 10, -4 }, { 619, 10, -3 }, { 29536, 10, -4 }, { 17135, 10, -4 }, { 28808, 10, -4 }, { -177, 10, -4 }, { -484, 10, -4 }, { -3566, 10, -4 }, { 21556, 10, -4 }, { 18773, 10, -4 }, { -9305, 10, -4 }, { 4925, 10, -4 }, { -19854, 10, -4 }, { -23574, 10, -4 }, { 35783, 10, -4 }, { 21577, 10, -4 }, { 5545, 10, -4 }, { 8587, 10, -4 }, { -38426, 10, -4 }, { -27909, 10, -4 }, { -32097, 10, -4 }, { -1694, 10, -4 }, { -12052, 10, -4 }, { -25565, 10, -4 }, { -16172, 10, -4 }, { 38705, 10, -4 }, { 16564, 10, -4 }, { 37329, 10, -4 } }, z { { 8042, 10, -4 }, { 4527, 10, -4 }, { -1844, 10, -4 }, { 20692, 10, -4 }, { -16404, 10, -4 }, { -1671, 10, -4 }, { 498, 10, -4 }, { 4313, 10, -4 }, { -2801, 10, -4 }, { 5844, 10, -4 }, { -74, 10, -4 }, { -9405, 10, -4 }, { -1211, 10, -4 }, { 523, 10, -3 }, { 901, 10, -3 }, { -1254, 10, -3 }, { 3142, 10, -4 }, { 12475, 10, -4 }, { -9662, 10, -4 }, { -17711, 10, -4 }, { 5978, 10, -4 }, { 3604, 10, -4 }, { 2299, 10, -4 }, { -2449, 10, -4 }, { -3754, 10, -4 }, { -6125, 10, -4 }, { -11285, 10, -4 }, { 485, 10, -4 }, { 15195, 10, -4 }, { 7364, 10, -4 }, { -883, 10, -3 }, { 5921, 10, -4 }, { 16062, 10, -4 }, { -11026, 10, -4 }, { 3538, 10, -4 }, { -9805, 10, -4 }, { -19694, 10, -4 }, { -11334, 10, -4 }, { 438, 10, -3 }, { 2169, 10, -4 }, { 16191, 10, -4 }, { -18433, 10, -4 }, { 21613, 10, -4 }, { 16085, 10, -4 }, { -2799, 10, -3 }, { -25509, 10, -4 }, { -4365, 10, -4 }, { -662, 10, -3 }, { -10837, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03427BF100000001" }, { 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 { 57495, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40596, 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 { "10670039 82 18341331206112338924", "10871710 139 18341327911192025527", "10906281 52 18057324977931695801", "12107183 9 18261381219142907962", "12403259 118 18265602183271286579", "12633257 1 15864079809853031246", "12978246 48 18411419505636425520", "13583140 156 17972613078135362603", "13994607 96 18262244446321321294", "14251764 38 18122346778902459853", "14251764 75 18271253702865956225", "1454969 45 18271803549933940687", "14713325 29 18264774431325329675", "14739800 52 18041836208104777698", "15163728 17 17988657241563767823", "15475509 35 8572981785474900621", "15575132 122 18411701001818583661", "15961568 22 18261112937467044701", "17492 54 18271225163582909285", "17980427 26 18041829602551545578", "21033648 29 16298949719734090047", "21475661 188 18115307752578951436", "21623110 236 18268154163040116281", "21756936 100 18334292115264886978", "21864079 5 18408323285414065090", "23227448 37 18410012126415356047", "23559900 14 17834393419862882467", "245318 6 17823437022651713732", "2838139 119 18409445869468836270", "3298306 158 18411415102973206864", "338550 245 18334861645187593428", "474 4 18333730200071490682", "508706 21 17983565584226922568", "57527293 21 18200318711307659275", "6036956 94 17613440364665611084", "7288768 16 17822012042628356210", "7808743 9 18413385462375368538", "9981440 41 18261117391295253642" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50209, 10, -2 }, { 1269, 10, -2 }, { 391, 10, -2 }, { 129, 10, -2 }, { 1223, 10, -2 }, { 32, 10, -2 }, { -7, 10, -2 }, { 1155, 10, -2 }, { -104, 10, -2 }, { 3, 10, -1 }, { -98, 10, -2 }, { -47, 10, -2 }, { -7, 10, -1 }, { -72, 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 { 105071, 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 { 2843, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 122, 279, 339, 190, 352, 284, 130, 158, 392, 265, 162, 283, 351, 246, 13, 114, 203, 201, 418, 411, 329, 223, 22, 332, 435, 360, 55, 428, 321, 16, 406, 366, 368, 367, 372, 369, 404, 432, 273, 293, 433, 355, 82, 386, 28, 45, 52, 410, 346, 251, 403, 383, 61, 302, 261, 413, 398, 174, 415, 281, 376, 399, 387, 178, 217, 4, 405, 424, 200, 402, 312, 390, 295, 343, 143, 169, 241, 304, 263, 156, 257, 165, 128, 345, 271, 79, 419, 255, 381, 129, 112, 437, 344, 249, 384, 382, 171, 53, 324, 286, 168, 119, 230, 220, 81, 421, 236, 397, 429, 396, 100, 353, 49, 379, 191, 243, 310, 144, 416, 427, 330, 350, 59, 107, 388, 235, 237, 140, 176, 212, 180, 314, 101, 170, 161, 245, 385, 260, 188, 218, 253, 308, 19, 363, 125, 231, 209, 139, 116, 341, 349, 39, 216, 296, 106, 102, 233, 430, 380, 408, 37, 395, 364, 391, 278, 166, 65, 322, 115, 359, 157, 269, 83, 311, 159, 206, 334, 150, 137, 72, 298, 394, 90, 175, 215, 154, 318, 126, 210, 146, 42, 290, 259, 267, 173, 240, 111, 56, 197, 436, 348, 373, 96, 340, 224, 264, 370, 62, 299, 184, 50, 26, 127, 131, 58, 38, 229, 409, 276, 120, 222, 317, 123, 250, 196, 303, 426, 354, 181, 113, 44, 76, 117, 142, 375, 35, 75, 133, 301, 326, 21, 153, 300, 95, 205, 287, 46, 147, 183, 187, 51, 177, 319, 194, 289, 86, 124, 333, 225, 337, 377, 270, 244, 9, 14, 47, 6, 423, 277, 323, 291, 361, 192, 214, 17, 320, 365, 105, 342, 41, 266, 262, 374, 11, 417, 357, 199, 80, 315, 234, 135, 280, 103, 185, 211, 189, 118, 292, 294, 30, 327, 136, 54, 104, 401, 268, 254, 227, 108, 57, 371, 99, 362, 5, 32, 248, 64, 149, 186, 272, 219, 198, 68, 305, 358, 306, 15, 67, 34, 282, 12, 3, 163, 307, 313, 91, 151, 63, 335, 247, 434, 182, 274, 232, 98, 256, 73, 328, 316, 258, 412, 74, 85, 238, 110, 48, 20, 97, 347, 93, 228, 160, 138, 7, 109, 221, 89, 18, 77, 134, 27, 325, 297, 69, 331, 400, 78, 2, 88, 431, 242, 414, 195, 226, 155, 31, 43, 239, 356, 60, 213, 66, 152, 121, 29, 10, 94, 378, 393, 425, 285, 172, 71, 252, 309, 132, 24, 36, 207, 420, 422, 145, 338, 167, 87, 84, 164, 23, 70, 389, 407, 8, 25, 179, 275, 40, 92, 208, 33, 204, 288, 202, 336, 141, 193, 148 } } } } }, 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 { "32", "1 -0.18", "10 0.5", "12 0.28", "13 0.28", "14 0.3", "15 0.62", "16 -0.04", "17 -0.12", "18 0.28", "19 0.08", "2 -0.19", "20 -0.15", "21 -0.14", "22 0.18", "23 0.19", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.45", "3 -0.56", "4 -0.57", "42 0.15", "45 0.15", "46 0.45", "47 0.15", "48 0.15", "49 0.15", "5 -0.53", "6 -0.96", "7 -0.47", "8 0.5", "9 0.5" } }, { 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 { 72, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 cation", "1 6 donor", "6 21 22 23 24 25 26 rings", "6 3 6 9 10 12 13 rings", "6 7 15 16 17 19 20 rings" } } }, count { heavy-atom 26, 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 } } }