PC-Compounds ::= { { id { id cid 54236110 }, 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 { br, s, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 16, 17, 17, 17, 19, 20, 20, 20, 21, 21, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 23, 11, 12, 15, 18, 39, 18, 19, 22, 43, 22, 11, 13, 15, 14, 19, 37, 14, 28, 13, 16, 17, 18, 29, 15, 30, 31, 32, 33, 34, 35, 36, 20, 21, 22, 38, 23, 24, 25, 26, 40, 27, 41, 27, 42, 44 }, order { single, single, single, double, single, single, double, double, 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, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 2, top 14, bottom 9, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 9, top 12, bottom 18, below 29, parity any, type tetrahedral }, tetrahedral { center 14, above 10, top 11, bottom 15, below 30, parity any, type tetrahedral }, tetrahedral { center 20, above 19, top 21, bottom 22, 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 }, conformers { { x { { 17647, 10, -4 }, { -26376, 10, -4 }, { -24439, 10, -4 }, { -58287, 10, -4 }, { -39082, 10, -4 }, { 14655, 10, -4 }, { 49011, 10, -4 }, { 36468, 10, -4 }, { -26003, 10, -4 }, { 3827, 10, -4 }, { -1619, 10, -3 }, { -40974, 10, -4 }, { -40028, 10, -4 }, { -9622, 10, -4 }, { -20723, 10, -4 }, { -39595, 10, -4 }, { -5383, 10, -3 }, { -45387, 10, -4 }, { 15004, 10, -4 }, { 2796, 10, -3 }, { 33934, 10, -4 }, { 37989, 10, -4 }, { 3031, 10, -3 }, { 43286, 10, -4 }, { 36038, 10, -4 }, { 49015, 10, -4 }, { 45391, 10, -4 }, { -1038, 10, -3 }, { -44968, 10, -4 }, { -10166, 10, -4 }, { -30572, 10, -4 }, { -48185, 10, -4 }, { -39231, 10, -4 }, { -62624, 10, -4 }, { -54847, 10, -4 }, { -54214, 10, -4 }, { 5207, 10, -4 }, { 2576, 10, -3 }, { -61997, 10, -4 }, { 46181, 10, -4 }, { 33337, 10, -4 }, { 56262, 10, -4 }, { 55376, 10, -4 }, { 49844, 10, -4 } }, y { { -15289, 10, -4 }, { 4296, 10, -4 }, { 21415, 10, -4 }, { -5714, 10, -4 }, { -17825, 10, -4 }, { 10817, 10, -4 }, { 1872, 10, -3 }, { 29625, 10, -4 }, { 2956, 10, -4 }, { 12598, 10, -4 }, { 2092, 10, -4 }, { -3841, 10, -4 }, { 92, 10, -3 }, { 1469, 10, -3 }, { 14209, 10, -4 }, { -19012, 10, -4 }, { 1111, 10, -4 }, { -8626, 10, -4 }, { 10809, 10, -4 }, { 8867, 10, -4 }, { -4807, 10, -4 }, { 20117, 10, -4 }, { -16152, 10, -4 }, { -5809, 10, -4 }, { -28502, 10, -4 }, { -18159, 10, -4 }, { -29505, 10, -4 }, { -7176, 10, -4 }, { 1064, 10, -3 }, { 23722, 10, -4 }, { -23002, 10, -4 }, { -24286, 10, -4 }, { -21719, 10, -4 }, { -329, 10, -3 }, { 12004, 10, -4 }, { -1642, 10, -4 }, { 12425, 10, -4 }, { 9764, 10, -4 }, { -11888, 10, -4 }, { 2777, 10, -4 }, { -37454, 10, -4 }, { -18953, 10, -4 }, { 26068, 10, -4 }, { -39122, 10, -4 } }, z { { 22387, 10, -4 }, { -21875, 10, -4 }, { 18647, 10, -4 }, { 14163, 10, -4 }, { 16191, 10, -4 }, { -16166, 10, -4 }, { 9657, 10, -4 }, { -5743, 10, -4 }, { 4024, 10, -4 }, { 4286, 10, -4 }, { -6831, 10, -4 }, { -1365, 10, -3 }, { 1006, 10, -4 }, { -1022, 10, -4 }, { 9664, 10, -4 }, { -15521, 10, -4 }, { -20301, 10, -4 }, { 11194, 10, -4 }, { -3874, 10, -4 }, { 3983, 10, -4 }, { 1035, 10, -4 }, { 1813, 10, -4 }, { 8295, 10, -4 }, { -9263, 10, -4 }, { 5252, 10, -4 }, { -12305, 10, -4 }, { -5047, 10, -4 }, { -6431, 10, -4 }, { 2368, 10, -4 }, { -7208, 10, -4 }, { -10753, 10, -4 }, { -11215, 10, -4 }, { -26142, 10, -4 }, { -15462, 10, -4 }, { -19622, 10, -4 }, { -30905, 10, -4 }, { 14362, 10, -4 }, { 1469, 10, -3 }, { 20822, 10, -4 }, { -15255, 10, -4 }, { 10795, 10, -4 }, { -20356, 10, -4 }, { 8348, 10, -4 }, { -7424, 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 "033B93CE00000001" }, { 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 { 719148, 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 { 80215, 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 { "10319926 262 14333411138004864503", "10928967 22 18338237038136435646", "12107183 9 17769947770287435568", "12422481 6 17345488006907908743", "12633257 1 15985104102504445419", "12788726 201 17488763228013577609", "13009979 54 17702673125372089984", "13167823 11 18343588416825311160", "13224815 77 18259703397740067304", "13533116 47 18341619225959832217", "13583140 156 18337101375974339269", "13690498 29 18195257628760702292", "14910302 57 17168132400085482583", "15537594 2 18272378614966386349", "17349148 13 17917985058162828829", "17857418 61 17988918946742731126", "19377110 9 17846773036027747424", "193927 3 18340489958962348110", "20645477 70 18337094718542311332", "20693207 138 17967256381510887663", "21033650 10 15719952397962764724", "22393880 68 17749103349022706906", "22907989 373 13696166084842113953", "235170 7 17531239582423253775", "23557571 272 16805324418286054357", "23559900 14 18186799188344331308", "23596394 208 17822004281474563786", "23598288 3 17704068461088207597", "239999 70 18187365450249917600", "25222932 49 17628060510444092471", "312423 11 18343029860882149800", "3472631 163 12540705781827122359", "4017518 198 14875778938709913338", "46194498 28 17023758934187938943", "5104073 3 17846782883912925721", "960060 61 17676766462072975222" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52026, 10, -2 }, { 1298, 10, -2 }, { 287, 10, -2 }, { 201, 10, -2 }, { 429, 10, -2 }, { 14, 10, -2 }, { 4, 10, -2 }, { 469, 10, -2 }, { -185, 10, -2 }, { -402, 10, -2 }, { 36, 10, -2 }, { 189, 10, -2 }, { 43, 10, -2 }, { 32, 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 { 1083851, 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 { 3012, 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, 358, 215, 432, 250, 153, 232, 247, 420, 189, 456, 378, 356, 254, 225, 411, 54, 197, 350, 395, 322, 342, 252, 177, 220, 130, 132, 100, 278, 461, 53, 443, 134, 248, 276, 204, 428, 308, 150, 441, 36, 230, 391, 186, 469, 262, 351, 354, 451, 205, 188, 464, 334, 146, 400, 329, 222, 462, 352, 293, 446, 337, 84, 345, 216, 463, 171, 249, 281, 97, 117, 430, 27, 361, 419, 119, 452, 143, 460, 109, 324, 392, 434, 421, 294, 384, 28, 454, 133, 137, 373, 234, 317, 401, 127, 155, 125, 271, 60, 7, 423, 399, 93, 48, 122, 269, 208, 348, 256, 5, 196, 366, 388, 375, 221, 59, 182, 466, 200, 238, 450, 35, 268, 279, 258, 412, 338, 416, 359, 45, 414, 365, 331, 235, 139, 178, 381, 213, 325, 467, 346, 19, 327, 435, 263, 185, 191, 457, 370, 21, 439, 47, 380, 343, 394, 129, 405, 79, 390, 16, 417, 284, 142, 389, 187, 290, 465, 83, 433, 89, 245, 404, 280, 445, 96, 315, 4, 332, 372, 126, 385, 241, 368, 198, 408, 65, 77, 422, 74, 115, 297, 382, 233, 251, 123, 163, 24, 181, 174, 309, 320, 113, 418, 156, 101, 306, 184, 201, 34, 193, 214, 95, 81, 11, 397, 436, 135, 349, 229, 2, 203, 429, 240, 57, 145, 402, 237, 282, 167, 335, 288, 160, 108, 211, 99, 300, 403, 367, 339, 13, 301, 255, 407, 273, 227, 319, 68, 341, 175, 310, 363, 231, 413, 277, 105, 264, 316, 85, 112, 43, 242, 426, 136, 379, 455, 173, 61, 357, 410, 32, 364, 67, 424, 55, 152, 192, 103, 86, 12, 107, 166, 447, 453, 87, 330, 289, 272, 333, 149, 194, 116, 71, 80, 326, 438, 158, 88, 159, 362, 128, 267, 51, 275, 376, 75, 10, 458, 63, 25, 111, 70, 295, 239, 353, 468, 39, 168, 18, 118, 64, 73, 144, 257, 161, 218, 440, 302, 82, 212, 219, 49, 42, 114, 311, 66, 415, 386, 120, 261, 253, 371, 314, 199, 323, 162, 396, 260, 106, 31, 124, 52, 444, 164, 148, 172, 347, 336, 131, 17, 292, 393, 90, 360, 226, 287, 409, 9, 180, 383, 69, 243, 56, 318, 91, 207, 355, 94, 147, 266, 92, 29, 285, 154, 425, 183, 312, 202, 398, 165, 102, 387, 283, 321, 30, 190, 286, 244, 304, 206, 23, 265, 20, 299, 121, 41, 209, 296, 437, 8, 72, 224, 340, 449, 141, 228, 223, 169, 328, 259, 298, 33, 151, 442, 140, 138, 369, 98, 58, 236, 195, 459, 44, 274, 176, 179, 110, 104, 76, 3, 6, 78, 14, 37, 313, 46, 344, 448, 50, 217, 246, 374, 431, 15, 303, 305, 210, 377, 22, 170, 157, 38, 62, 427, 40, 291, 270, 26, 307, 406 } } } } }, 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 -0.11", "10 -0.65", "11 0.44", "12 0.23", "13 0.36", "14 0.28", "15 0.58", "18 0.66", "19 0.57", "2 -0.45", "20 0.27", "21 -0.14", "22 0.66", "23 0.11", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.57", "37 0.37", "39 0.5", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.5", "44 0.15", "5 -0.57", "6 -0.57", "7 -0.65", "8 -0.57", "9 -0.59" } }, { 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 { 68, 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 { "15", "1 1 hydrophobe", "1 10 donor", "1 20 anion", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 12 16 17 hydrophobe", "3 4 5 18 anion", "3 7 8 22 anion", "4 9 11 14 15 rings", "6 21 23 24 25 26 27 rings", "7 2 9 11 12 13 14 15 rings" } } }, count { heavy-atom 27, atom-chiral 4, atom-chiral-def 1, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }