PC-Compounds ::= { { id { id cid 5061369 }, 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 }, element { s, s, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17 }, aid2 { 8, 16, 19, 18, 11, 19, 38, 6, 18, 39, 19, 40, 8, 12, 13, 20, 14, 10, 11, 21, 22, 17, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 15, 33, 16, 18, 34, 35, 36, 37 }, order { single, single, double, double, 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, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { 43787, 10, -4 }, { -42845, 10, -4 }, { 4182, 10, -4 }, { -26361, 10, -4 }, { -4182, 10, -4 }, { -16545, 10, -4 }, { 3961, 10, -3 }, { 3362, 10, -3 }, { -42708, 10, -4 }, { -32406, 10, -4 }, { -3664, 10, -3 }, { 37092, 10, -4 }, { 35081, 10, -4 }, { 20328, 10, -4 }, { 18734, 10, -4 }, { 30403, 10, -4 }, { -38851, 10, -4 }, { 5788, 10, -4 }, { -28087, 10, -4 }, { 50532, 10, -4 }, { -50705, 10, -4 }, { -47359, 10, -4 }, { -24527, 10, -4 }, { -27598, 10, -4 }, { -44467, 10, -4 }, { -32032, 10, -4 }, { 26412, 10, -4 }, { 42312, 10, -4 }, { 40704, 10, -4 }, { 37245, 10, -4 }, { 40309, 10, -4 }, { 24311, 10, -4 }, { 12371, 10, -4 }, { 31966, 10, -4 }, { -43488, 10, -4 }, { -31326, 10, -4 }, { -46551, 10, -4 }, { -16969, 10, -4 }, { -2518, 10, -4 }, { -16733, 10, -4 } }, y { { 8078, 10, -4 }, { 21349, 10, -4 }, { 2848, 10, -3 }, { -126, 10, -4 }, { 143, 10, -2 }, { 20353, 10, -4 }, { -17771, 10, -4 }, { -4763, 10, -4 }, { -16187, 10, -4 }, { -2407, 10, -3 }, { -9593, 10, -4 }, { -2164, 10, -3 }, { -29358, 10, -4 }, { -115, 10, -3 }, { 12195, 10, -4 }, { 18522, 10, -4 }, { -3102, 10, -3 }, { 1906, 10, -3 }, { 13342, 10, -4 }, { -17184, 10, -4 }, { -22956, 10, -4 }, { -8633, 10, -4 }, { -17395, 10, -4 }, { -3158, 10, -3 }, { -4725, 10, -4 }, { -17188, 10, -4 }, { -23095, 10, -4 }, { -30933, 10, -4 }, { -13786, 10, -4 }, { -27054, 10, -4 }, { -38626, 10, -4 }, { -31164, 10, -4 }, { -7953, 10, -4 }, { 28672, 10, -4 }, { -23754, 10, -4 }, { -36596, 10, -4 }, { -38077, 10, -4 }, { -388, 10, -3 }, { 7518, 10, -4 }, { 30239, 10, -4 } }, z { { -4466, 10, -4 }, { 5711, 10, -4 }, { -12575, 10, -4 }, { 9233, 10, -4 }, { 3547, 10, -4 }, { 3241, 10, -4 }, { 4221, 10, -4 }, { 529, 10, -4 }, { 232, 10, -4 }, { -7888, 10, -4 }, { 12573, 10, -4 }, { 1898, 10, -3 }, { -4963, 10, -4 }, { 481, 10, -4 }, { -369, 10, -3 }, { -6709, 10, -4 }, { -19781, 10, -4 }, { -482, 10, -3 }, { 6143, 10, -4 }, { 3115, 10, -4 }, { 3478, 10, -4 }, { -6208, 10, -4 }, { -11559, 10, -4 }, { -1512, 10, -4 }, { 18471, 10, -4 }, { 18988, 10, -4 }, { 20948, 10, -4 }, { 21497, 10, -4 }, { 2571, 10, -3 }, { -15452, 10, -4 }, { -2374, 10, -4 }, { -4078, 10, -4 }, { 3253, 10, -4 }, { -10097, 10, -4 }, { -26528, 10, -4 }, { -25444, 10, -4 }, { -16503, 10, -4 }, { 86, 10, -2 }, { 10897, 10, -4 }, { 956, 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 "004D3AF900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 226984, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 42166, 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 { "10062212 137 18410013226132537091", "10448021 39 17984402295327875607", "10616163 171 18340778108138771671", "11118852 30 18202008767272732502", "11552529 35 18131352994440436945", "12410352 35 18341613762919784583", "12555020 224 18264765468371920621", "12596599 1 18197231256026665554", "13167823 11 18409174306933831465", "13583140 156 17632563964074209824", "14100547 121 18202568345940544311", "14251757 17 17531526606693364347", "14576447 43 18336270149356959612", "14787075 74 17841719809330662208", "15250474 111 18412543240663102847", "15537594 2 18190203250552750272", "17492 89 18410019844445798011", "19141452 34 18338239241533363857", "20281475 54 18335425634148527568", "20291156 8 18408889533348247962", "20621476 51 18272645753712015183", "20645477 70 18188498964801804432", "20681651 13 18059867198357981649", "21054139 6 18265338485675865052", "21315759 227 17605282976113316723", "21315764 21 15286461146867003915", "21673915 165 18412265060126781162", "235170 7 14201698428321731002", "23559900 14 18339362964055421816", "4283 87 18334574629196447786", "46194498 28 16227459688296954759", "633830 44 16950575367139611849", "7064713 232 17774730770649198307", "85463 6 17560234868479729375", "9709674 26 18187942684779366520" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3779, 10, -1 }, { 1082, 10, -2 }, { 402, 10, -2 }, { 137, 10, -2 }, { 246, 10, -2 }, { 144, 10, -2 }, { 3, 10, -2 }, { 549, 10, -2 }, { 75, 10, -2 }, { 156, 10, -2 }, { -127, 10, -2 }, { 42, 10, -2 }, { 88, 10, -2 }, { -303, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 728089, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2328, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 345, 228, 83, 266, 285, 283, 302, 419, 393, 100, 340, 402, 442, 296, 117, 367, 395, 376, 270, 425, 347, 238, 366, 398, 105, 440, 213, 314, 243, 261, 412, 177, 194, 379, 241, 460, 420, 457, 179, 308, 130, 418, 331, 447, 377, 233, 311, 181, 276, 118, 444, 305, 386, 119, 372, 112, 381, 190, 189, 374, 219, 289, 363, 239, 144, 101, 178, 423, 437, 258, 138, 329, 349, 256, 201, 404, 324, 413, 451, 108, 259, 280, 407, 356, 274, 87, 95, 370, 157, 382, 450, 448, 391, 298, 246, 205, 355, 397, 209, 279, 52, 368, 301, 76, 449, 74, 321, 455, 336, 195, 304, 164, 362, 360, 204, 327, 59, 170, 293, 272, 339, 294, 257, 102, 353, 369, 162, 383, 297, 58, 458, 96, 191, 229, 422, 320, 354, 193, 249, 286, 180, 207, 303, 351, 431, 410, 271, 15, 208, 290, 63, 176, 260, 103, 461, 79, 406, 288, 390, 358, 64, 211, 235, 454, 196, 385, 234, 242, 335, 186, 81, 61, 291, 174, 269, 240, 434, 107, 220, 364, 159, 245, 317, 295, 85, 284, 145, 430, 126, 255, 416, 230, 150, 132, 326, 373, 86, 8, 414, 282, 426, 161, 163, 57, 225, 38, 192, 415, 299, 408, 80, 429, 24, 91, 114, 445, 36, 223, 127, 167, 337, 131, 441, 171, 60, 10, 221, 396, 129, 26, 232, 348, 72, 75, 428, 169, 160, 77, 142, 222, 69, 424, 149, 365, 389, 380, 50, 49, 328, 134, 421, 399, 152, 388, 292, 313, 332, 156, 206, 375, 263, 146, 48, 6, 185, 433, 359, 116, 361, 250, 82, 155, 93, 227, 110, 310, 148, 405, 432, 202, 40, 278, 200, 4, 343, 214, 277, 453, 125, 43, 121, 188, 438, 452, 17, 316, 158, 275, 401, 68, 334, 350, 247, 309, 357, 47, 333, 120, 392, 22, 384, 456, 210, 323, 300, 175, 184, 84, 21, 459, 166, 237, 273, 307, 14, 19, 244, 378, 217, 137, 330, 147, 165, 306, 122, 143, 113, 315, 236, 435, 32, 352, 197, 387, 139, 318, 215, 65, 94, 12, 135, 203, 187, 400, 344, 44, 54, 78, 55, 265, 172, 51, 168, 226, 212, 287, 417, 342, 37, 67, 264, 28, 7, 3, 322, 140, 319, 128, 268, 141, 427, 88, 23, 183, 411, 436, 252, 29, 11, 216, 5, 262, 97, 409, 182, 90, 45, 27, 403, 18, 281, 136, 371, 71, 104, 154, 254, 99, 198, 224, 251, 123, 218, 25, 443, 325, 253, 62, 70, 151, 341, 446, 41, 34, 133, 89, 231, 124, 439, 31, 111, 98, 56, 20, 53, 199, 2, 35, 73, 42, 153, 66, 9, 312, 338, 39, 13, 248, 30, 173, 346, 46, 92, 16, 109, 267, 106, 394, 115, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.08", "11 0.3", "14 -0.15", "15 -0.09", "16 -0.11", "18 0.72", "19 0.5", "2 -0.38", "3 -0.57", "33 0.15", "34 0.15", "38 0.37", "39 0.37", "4 -0.73", "40 0.37", "5 -0.43", "6 -0.43", "7 0.18", "8 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 9, 10, 0 } }, { 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 { "8", "1 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 donor", "3 7 12 13 hydrophobe", "5 1 8 14 15 16 rings" } } }, count { heavy-atom 19, 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 6 } } }