PC-Compounds ::= { { id { id cid 71296109 }, 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 }, element { s, o, o, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 17, 18, 18, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 2, 3, 8, 13, 18, 42, 19, 20, 28, 50, 12, 16, 16, 19, 21, 16, 17, 20, 22, 43, 14, 29, 30, 15, 31, 32, 15, 33, 34, 35, 36, 18, 20, 37, 19, 38, 39, 40, 41, 23, 44, 45, 24, 25, 26, 46, 27, 47, 28, 48, 28, 49 }, order { double, double, single, single, single, single, double, double, single, single, single, 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, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 17, above 10, top 18, bottom 20, below 37, parity any, type tetrahedral }, tetrahedral { center 18, above 4, top 17, bottom 19, below 38, 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 }, conformers { { x { { 24058, 10, -4 }, { 3457, 10, -3 }, { 11331, 10, -4 }, { 15263, 10, -4 }, { 29375, 10, -4 }, { -8625, 10, -4 }, { -6382, 10, -3 }, { 30448, 10, -4 }, { 30006, 10, -4 }, { 10846, 10, -4 }, { -19915, 10, -4 }, { 4249, 10, -3 }, { 20799, 10, -4 }, { 38679, 10, -4 }, { 33196, 10, -4 }, { 23271, 10, -4 }, { 3332, 10, -4 }, { 11572, 10, -4 }, { 2442, 10, -3 }, { -8843, 10, -4 }, { 43237, 10, -4 }, { -32976, 10, -4 }, { -41173, 10, -4 }, { -46959, 10, -4 }, { -43, 10, -1 }, { -54572, 10, -4 }, { -50613, 10, -4 }, { -56399, 10, -4 }, { 46409, 10, -4 }, { 50417, 10, -4 }, { 17369, 10, -4 }, { 12609, 10, -4 }, { 31173, 10, -4 }, { 47499, 10, -4 }, { 41028, 10, -4 }, { 30714, 10, -4 }, { 32, 10, -3 }, { 5946, 10, -4 }, { 50774, 10, -4 }, { 44273, 10, -4 }, { 44953, 10, -4 }, { 19635, 10, -4 }, { -19001, 10, -4 }, { -38038, 10, -4 }, { -31785, 10, -4 }, { -45602, 10, -4 }, { -38534, 10, -4 }, { -59052, 10, -4 }, { -51956, 10, -4 }, { -64031, 10, -4 } }, y { { 24444, 10, -4 }, { 31906, 10, -4 }, { 22174, 10, -4 }, { -27008, 10, -4 }, { -37522, 10, -4 }, { -7673, 10, -4 }, { 25073, 10, -4 }, { 9507, 10, -4 }, { -14218, 10, -4 }, { -2464, 10, -4 }, { -19652, 10, -4 }, { 10965, 10, -4 }, { 32201, 10, -4 }, { 18427, 10, -4 }, { 3244, 10, -3 }, { -2711, 10, -4 }, { -14837, 10, -4 }, { -27054, 10, -4 }, { -27001, 10, -4 }, { -13618, 10, -4 }, { -13165, 10, -4 }, { -19687, 10, -4 }, { -7801, 10, -4 }, { -7366, 10, -4 }, { 2813, 10, -4 }, { 3679, 10, -4 }, { 13858, 10, -4 }, { 14292, 10, -4 }, { 1161, 10, -4 }, { 16159, 10, -4 }, { 42379, 10, -4 }, { 26722, 10, -4 }, { 12664, 10, -4 }, { 19262, 10, -4 }, { 38495, 10, -4 }, { 37297, 10, -4 }, { -15278, 10, -4 }, { -36222, 10, -4 }, { -1526, 10, -3 }, { -20703, 10, -4 }, { -3319, 10, -4 }, { -35488, 10, -4 }, { -24253, 10, -4 }, { -28943, 10, -4 }, { -20036, 10, -4 }, { -15576, 10, -4 }, { 2616, 10, -4 }, { 3961, 10, -4 }, { 22064, 10, -4 }, { 31447, 10, -4 } }, z { { 8618, 10, -4 }, { 1526, 10, -3 }, { 15181, 10, -4 }, { -15433, 10, -4 }, { 10258, 10, -4 }, { -17493, 10, -4 }, { 8267, 10, -4 }, { 2671, 10, -4 }, { 7731, 10, -4 }, { -98, 10, -4 }, { -1032, 10, -4 }, { -6016, 10, -4 }, { -7098, 10, -4 }, { -18774, 10, -4 }, { -15959, 10, -4 }, { 3389, 10, -4 }, { 1841, 10, -4 }, { -1725, 10, -4 }, { 6246, 10, -4 }, { -6748, 10, -4 }, { 13825, 10, -4 }, { -7217, 10, -4 }, { -3102, 10, -4 }, { 9584, 10, -4 }, { -11967, 10, -4 }, { 13403, 10, -4 }, { -8149, 10, -4 }, { 4536, 10, -4 }, { -8864, 10, -4 }, { -526, 10, -4 }, { -5001, 10, -4 }, { -11869, 10, -4 }, { -24327, 10, -4 }, { -25226, 10, -4 }, { -11239, 10, -4 }, { -25465, 10, -4 }, { 12394, 10, -4 }, { 356, 10, -4 }, { 6181, 10, -4 }, { 21696, 10, -4 }, { 18235, 10, -4 }, { -17323, 10, -4 }, { 798, 10, -3 }, { -4247, 10, -4 }, { -18109, 10, -4 }, { 16575, 10, -4 }, { -21873, 10, -4 }, { 23298, 10, -4 }, { -15145, 10, -4 }, { 922, 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 "043FE46D00000002" }, { 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 { 561955, 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 { 55842, 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 { "11059048 146 18192156112089512165", "11370993 144 18188209802308303067", "11578080 2 16806759289460455674", "11595378 159 15647322044587897317", "12422481 6 18118372173417490240", "12633257 1 18335689517034035515", "12788726 201 17631463280469248449", "13583140 156 17459453469511604959", "13590594 115 18046623408786358594", "13782708 43 12542063722249567968", "13878862 14 18190157041664426909", "13944108 23 18340496547131625909", "14251740 57 11674863499099700640", "14251764 75 17972612244547872852", "14790565 3 18046353195256654980", "14848178 96 18336823199373886045", "14950920 106 17821723932185356851", "151778 21 18334856155628071029", "15238133 3 18342174453667654202", "15348495 7 17894639115376164219", "15475509 84 17539677011280058450", "1601671 61 18341609317744703662", "16992727 255 18117858800825831700", "17868525 174 18190169088382916947", "18785283 64 18187080676474865222", "20567600 9 18410015476252515972", "20739085 24 18259702311256000116", "21315764 268 18115305558700164949", "21860390 5 18272368629220515383", "22122407 14 18271252612925035945", "22393880 68 18130228284434649005", "338550 245 18410011018039870512", "474 4 18262235641786051111", "5104073 3 18334007311646369699", "5252454 2 18338516451623081781", "57724786 102 18337961086919437045", "79837 15 17901102245860187874" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52494, 10, -2 }, { 1266, 10, -2 }, { 444, 10, -2 }, { 158, 10, -2 }, { 1935, 10, -2 }, { 21, 10, -2 }, { 16, 10, -2 }, { 73, 10, -1 }, { -204, 10, -2 }, { -478, 10, -2 }, { -15, 10, -2 }, { -64, 10, -2 }, { 56, 10, -2 }, { -172, 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 { 1096867, 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 { 2969, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 190, 148, 188, 244, 278, 342, 115, 268, 175, 389, 16, 21, 434, 208, 137, 94, 416, 248, 439, 283, 49, 445, 215, 347, 318, 275, 260, 367, 471, 299, 432, 254, 301, 153, 430, 311, 363, 267, 198, 312, 209, 414, 164, 239, 237, 52, 399, 166, 350, 321, 334, 403, 411, 15, 55, 4, 113, 376, 173, 386, 119, 125, 9, 157, 405, 238, 225, 158, 226, 230, 252, 263, 308, 371, 200, 84, 443, 466, 304, 296, 47, 133, 379, 372, 330, 465, 437, 472, 438, 89, 187, 112, 309, 17, 427, 201, 11, 417, 222, 220, 234, 231, 123, 51, 456, 302, 139, 167, 449, 282, 317, 265, 228, 45, 331, 152, 181, 169, 247, 474, 291, 107, 136, 452, 346, 274, 393, 5, 412, 121, 18, 134, 37, 264, 336, 171, 397, 470, 128, 60, 407, 61, 68, 156, 204, 210, 419, 447, 77, 229, 335, 285, 463, 140, 8, 429, 295, 235, 402, 162, 384, 307, 3, 154, 32, 365, 213, 249, 64, 236, 428, 160, 203, 273, 300, 431, 320, 459, 191, 118, 174, 73, 71, 149, 455, 146, 242, 130, 257, 289, 306, 25, 349, 233, 383, 355, 362, 26, 193, 217, 408, 440, 91, 290, 366, 323, 120, 270, 424, 57, 205, 93, 147, 385, 315, 219, 155, 250, 80, 100, 262, 409, 381, 423, 240, 251, 406, 144, 142, 382, 453, 122, 104, 370, 356, 163, 197, 420, 218, 271, 433, 101, 426, 467, 357, 70, 39, 76, 108, 339, 326, 183, 206, 256, 460, 159, 29, 269, 475, 182, 462, 161, 22, 99, 327, 450, 297, 180, 202, 214, 368, 110, 364, 117, 341, 63, 375, 33, 90, 413, 41, 66, 232, 44, 396, 468, 195, 69, 196, 36, 245, 272, 374, 348, 78, 391, 400, 14, 425, 30, 96, 35, 415, 150, 129, 31, 6, 360, 109, 324, 145, 404, 380, 361, 446, 192, 199, 132, 124, 288, 72, 7, 388, 387, 98, 469, 261, 24, 316, 284, 293, 50, 114, 343, 338, 168, 332, 92, 83, 87, 241, 82, 352, 313, 279, 435, 287, 176, 177, 286, 457, 328, 253, 23, 38, 67, 322, 276, 28, 216, 102, 314, 292, 325, 401, 377, 189, 398, 305, 422, 46, 390, 394, 458, 255, 448, 345, 105, 48, 165, 19, 56, 410, 461, 172, 298, 473, 138, 79, 464, 224, 258, 184, 126, 59, 62, 369, 340, 310, 441, 227, 451, 179, 329, 421, 418, 1, 85, 86, 378, 81, 170, 454, 116, 436, 319, 143, 337, 58, 111, 358, 359, 103, 294, 10, 392, 212, 223, 27, 141, 333, 12, 43, 351, 20, 13, 88, 354, 194, 53, 74, 221, 303, 135, 54, 186, 178, 207, 75, 344, 280, 353, 277, 444, 185, 373, 40, 211, 151, 259, 243, 246, 281, 442, 65, 266, 106, 395, 97, 131, 127, 42, 34, 95 } } } } }, 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 { "33", "1 1.33", "10 -0.7", "11 -0.73", "12 0.36", "13 0.11", "16 0.75", "17 0.31", "18 0.34", "19 0.57", "2 -0.65", "20 0.57", "21 0.3", "22 0.44", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.08", "3 -0.65", "4 -0.68", "42 0.4", "43 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.45", "6 -0.57", "7 -0.53", "8 -0.73", "9 -0.42" } }, { 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 { 66, 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 { "11", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "6 1 8 12 13 14 15 rings", "6 23 24 25 26 27 28 rings", "6 9 10 16 17 18 19 rings" } } }, count { heavy-atom 28, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 22 } } }