PC-Compounds ::= { { id { id cid 6434488 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 20 }, aid2 { 9, 13, 9, 4, 5, 6, 7, 5, 8, 21, 9, 22, 23, 24, 25, 26, 27, 28, 10, 29, 11, 12, 30, 31, 32, 33, 34, 35, 14, 15, 36, 16, 17, 19, 37, 38, 39, 18, 40, 20, 41, 42, 43, 44, 45, 46 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, triple, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 5, bottom 8, below 21, parity any, type tetrahedral }, tetrahedral { center 5, above 3, top 4, bottom 9, below 22, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 14, bottom 15, below 36, parity any, type tetrahedral }, planar { left 14, ltop 13, lbottom 16, right 17, rtop 40, rbottom 18, parity opposite, type planar } }, 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 }, conformers { { x { { 8548, 10, -4 }, { 1117, 10, -4 }, { -26011, 10, -4 }, { -20024, 10, -4 }, { -1398, 10, -3 }, { -24495, 10, -4 }, { -38844, 10, -4 }, { -2679, 10, -3 }, { -697, 10, -4 }, { -36349, 10, -4 }, { -41795, 10, -4 }, { -4237, 10, -3 }, { 21655, 10, -4 }, { 30809, 10, -4 }, { 21251, 10, -4 }, { 27567, 10, -4 }, { 41525, 10, -4 }, { 51221, 10, -4 }, { 20967, 10, -4 }, { 46695, 10, -4 }, { -14501, 10, -4 }, { -15436, 10, -4 }, { -33142, 10, -4 }, { -23885, 10, -4 }, { -15606, 10, -4 }, { -47356, 10, -4 }, { -39401, 10, -4 }, { -40129, 10, -4 }, { -2356, 10, -3 }, { -40096, 10, -4 }, { -52569, 10, -4 }, { -37171, 10, -4 }, { -53165, 10, -4 }, { -40655, 10, -4 }, { -38102, 10, -4 }, { 25308, 10, -4 }, { 3221, 10, -3 }, { 16774, 10, -4 }, { 30703, 10, -4 }, { 43551, 10, -4 }, { 61, 10, -1 }, { 52798, 10, -4 }, { 20706, 10, -4 }, { 54051, 10, -4 }, { 45648, 10, -4 }, { 37074, 10, -4 } }, y { { 3692, 10, -4 }, { 24811, 10, -4 }, { 11807, 10, -4 }, { -1375, 10, -4 }, { 6587, 10, -4 }, { 23149, 10, -4 }, { 12119, 10, -4 }, { -13825, 10, -4 }, { 12847, 10, -4 }, { -20145, 10, -4 }, { -15095, 10, -4 }, { -33041, 10, -4 }, { 8826, 10, -4 }, { -2551, 10, -4 }, { 1908, 10, -3 }, { -9568, 10, -4 }, { -6509, 10, -4 }, { -17501, 10, -4 }, { 27492, 10, -4 }, { -308, 10, -2 }, { -1808, 10, -4 }, { 3165, 10, -4 }, { 23631, 10, -4 }, { 32686, 10, -4 }, { 22261, 10, -4 }, { 10614, 10, -4 }, { 4514, 10, -4 }, { 21839, 10, -4 }, { -18546, 10, -4 }, { -22478, 10, -4 }, { -13334, 10, -4 }, { -5714, 10, -4 }, { -31882, 10, -4 }, { -41008, 10, -4 }, { -3631, 10, -3 }, { 1329, 10, -3 }, { -19406, 10, -4 }, { -11275, 10, -4 }, { -3469, 10, -4 }, { -1317, 10, -4 }, { -14847, 10, -4 }, { -18411, 10, -4 }, { 34951, 10, -4 }, { -38589, 10, -4 }, { -30207, 10, -4 }, { -33952, 10, -4 } }, z { { 4505, 10, -4 }, { 10305, 10, -4 }, { 3592, 10, -4 }, { -35, 10, -3 }, { 10771, 10, -4 }, { -5979, 10, -4 }, { 11208, 10, -4 }, { 2967, 10, -4 }, { 8553, 10, -4 }, { -4108, 10, -4 }, { -17169, 10, -4 }, { 738, 10, -4 }, { 2117, 10, -4 }, { -1913, 10, -4 }, { -8408, 10, -4 }, { -14895, 10, -4 }, { 5256, 10, -4 }, { 1985, 10, -4 }, { -16972, 10, -4 }, { 7795, 10, -4 }, { -9697, 10, -4 }, { 20978, 10, -4 }, { -12694, 10, -4 }, { -626, 10, -4 }, { -12322, 10, -4 }, { 4478, 10, -4 }, { 19073, 10, -4 }, { 16101, 10, -4 }, { 12236, 10, -4 }, { -25074, 10, -4 }, { -16329, 10, -4 }, { -20374, 10, -4 }, { 2155, 10, -4 }, { -6574, 10, -4 }, { 10278, 10, -4 }, { 11461, 10, -4 }, { -15912, 10, -4 }, { -15699, 10, -4 }, { -23428, 10, -4 }, { 14613, 10, -4 }, { 618, 10, -3 }, { -8813, 10, -4 }, { -24567, 10, -4 }, { 5545, 10, -4 }, { 18683, 10, -4 }, { 3627, 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 "00622EB800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 306974, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 3045, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10042902 136 18269001886795470438", "10062212 137 18341895173350750995", "12553582 1 17701830010101047599", "13140716 1 18272374161090763665", "13899415 180 17676482831260097708", "14115302 16 18271254832695328505", "14178342 30 17560537113401357587", "15099037 8 18409732893153013641", "15342168 16 7853036960543815667", "15342816 4 17628642156827625805", "15842332 3 18268172961542355928", "17492 89 18408886273716665722", "18186145 218 16443348718848373977", "19141452 34 18267305335209011672", "20281475 54 18268435801109026249", "20600515 1 17632021836391648480", "20626108 58 18408598163331422322", "21069387 34 18259987084894025634", "21452121 199 18412823620776775912", "21501502 16 18339654446110577641", "23402539 116 18335699382948207426", "23557571 272 17560814203190182646", "23558518 356 18335991964340846779", "23559900 14 18339066177113729193", "23598291 2 18260835903364951708", "23622692 118 18411979199740515606", "312423 11 18336274542849884631", "312425 83 17604417630650147991", "44062 13 18337393738371073319", "463206 1 18187931612517850938", "5104073 3 18131348609637654546", "53777708 50 18337402633180005361", "559249 180 18267861692672548163", "633830 44 16877667863440195009", "81228 2 16198211364432588216", "88748 71 18409171038569669027" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39985, 10, -2 }, { 1019, 10, -2 }, { 369, 10, -2 }, { 136, 10, -2 }, { 401, 10, -2 }, { 11, 10, -1 }, { 43, 10, -2 }, { 939, 10, -2 }, { 27, 10, -2 }, { -36, 10, -2 }, { 38, 10, -2 }, { -2, 10, -1 }, { -33, 10, -2 }, { -2, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 796114, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2396, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 460, 104, 164, 111, 465, 229, 486, 211, 146, 30, 160, 403, 141, 190, 157, 177, 286, 13, 279, 81, 248, 299, 409, 226, 212, 394, 408, 419, 377, 185, 162, 184, 478, 319, 224, 20, 72, 225, 272, 344, 170, 370, 469, 42, 313, 23, 85, 239, 71, 108, 404, 351, 271, 138, 301, 15, 414, 322, 315, 28, 74, 477, 2, 338, 73, 265, 407, 197, 340, 195, 189, 476, 48, 332, 447, 179, 159, 388, 353, 356, 350, 54, 482, 16, 256, 484, 5, 314, 246, 393, 273, 63, 59, 222, 433, 107, 105, 245, 445, 88, 317, 158, 316, 57, 207, 67, 427, 306, 361, 367, 174, 243, 295, 198, 398, 467, 101, 288, 39, 401, 65, 46, 307, 330, 441, 100, 127, 442, 50, 145, 125, 456, 119, 416, 312, 51, 371, 410, 96, 135, 483, 352, 77, 337, 364, 260, 228, 458, 305, 252, 395, 43, 37, 44, 292, 321, 214, 335, 434, 457, 249, 274, 294, 326, 452, 474, 435, 400, 374, 191, 22, 310, 399, 129, 325, 220, 83, 99, 264, 192, 188, 464, 8, 199, 175, 366, 241, 144, 348, 276, 116, 52, 21, 392, 161, 291, 415, 182, 12, 137, 131, 369, 201, 281, 216, 250, 9, 103, 470, 98, 396, 345, 163, 437, 35, 143, 238, 263, 56, 172, 36, 479, 235, 267, 124, 153, 428, 385, 168, 4, 253, 453, 259, 242, 202, 431, 140, 133, 382, 181, 451, 32, 118, 420, 218, 232, 45, 221, 147, 208, 80, 215, 247, 186, 120, 11, 368, 58, 406, 69, 336, 422, 47, 359, 38, 176, 94, 25, 481, 93, 343, 257, 293, 354, 76, 227, 150, 33, 342, 169, 290, 166, 255, 461, 283, 78, 462, 82, 327, 132, 165, 430, 53, 106, 210, 480, 68, 268, 102, 31, 284, 18, 219, 475, 173, 449, 109, 254, 110, 308, 376, 339, 200, 187, 237, 278, 402, 391, 331, 448, 205, 115, 328, 309, 151, 149, 485, 89, 113, 240, 289, 79, 311, 114, 296, 425, 136, 418, 86, 60, 413, 357, 167, 61, 417, 333, 26, 380, 440, 471, 436, 275, 233, 196, 117, 70, 450, 213, 155, 91, 6, 318, 95, 455, 329, 180, 362, 251, 112, 49, 384, 231, 358, 62, 355, 282, 17, 92, 439, 34, 236, 285, 303, 66, 360, 266, 459, 334, 423, 302, 347, 397, 270, 134, 421, 90, 446, 178, 142, 298, 320, 341, 122, 390, 323, 375, 300, 365, 443, 473, 405, 40, 123, 206, 262, 121, 3, 277, 14, 41, 244, 463, 261, 75, 297, 373, 411, 472, 466, 346, 126, 10, 171, 19, 379, 194, 230, 438, 87, 139, 156, 429, 148, 27, 269, 372, 223, 324, 444, 426, 128, 183, 454, 154, 152, 97, 7, 204, 378, 468, 287, 389, 130, 381, 387, 304, 29, 383, 193, 217, 432, 424, 280, 258, 234, 209, 24, 363, 84, 203, 55, 349, 386, 64, 412 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.43", "10 -0.28", "11 0.14", "12 0.14", "13 0.62", "14 -0.28", "15 -0.2", "16 0.14", "17 -0.29", "18 0.14", "19 -0.18", "2 -0.57", "21 0.1", "22 0.1", "29 0.15", "3 -0.19", "4 -0.06", "40 0.15", "43 0.18", "5 -0.1", "6 0.09", "7 0.09", "8 -0.19", "9 0.72" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 16 hydrophobe", "1 19 hydrophobe", "1 2 acceptor", "1 20 hydrophobe", "3 10 11 12 hydrophobe", "3 3 6 7 hydrophobe" } } }, count { heavy-atom 20, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }