PC-Compound ::= { id { id cid 377867 }, 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 { cl, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 16, 17, 17, 18, 19, 19, 19 }, aid2 { 14, 16, 19, 15, 37, 15, 6, 7, 20, 21, 8, 22, 23, 9, 24, 25, 10, 26, 27, 11, 28, 29, 12, 30, 31, 13, 14, 15, 32, 33, 16, 34, 17, 18, 18, 35, 36, 38, 39, 40 }, order { 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, double, single, single, single, double, 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 { { 25733, 10, -4 }, { 53502, 10, -4 }, { -84513, 10, -4 }, { -7148, 10, -3 }, { -10385, 10, -4 }, { -22282, 10, -4 }, { 3158, 10, -4 }, { -35818, 10, -4 }, { 14664, 10, -4 }, { -47312, 10, -4 }, { 28046, 10, -4 }, { -61022, 10, -4 }, { 34596, 10, -4 }, { 33676, 10, -4 }, { -72526, 10, -4 }, { 46999, 10, -4 }, { 4608, 10, -3 }, { 52742, 10, -4 }, { 66144, 10, -4 }, { -10621, 10, -4 }, { -11494, 10, -4 }, { -21088, 10, -4 }, { -2214, 10, -3 }, { 3423, 10, -4 }, { 4276, 10, -4 }, { -37141, 10, -4 }, { -36032, 10, -4 }, { 14466, 10, -4 }, { 13241, 10, -4 }, { -46061, 10, -4 }, { -4687, 10, -3 }, { -61766, 10, -4 }, { -62208, 10, -4 }, { 30173, 10, -4 }, { 50681, 10, -4 }, { 62337, 10, -4 }, { -92024, 10, -4 }, { 73473, 10, -4 }, { 6518, 10, -3 }, { 69883, 10, -4 } }, y { { 30111, 10, -4 }, { -21178, 10, -4 }, { -2031, 10, -4 }, { -89, 10, -2 }, { 4412, 10, -4 }, { 1, 10, -3 }, { 2165, 10, -4 }, { 2014, 10, -4 }, { 6625, 10, -4 }, { -2681, 10, -4 }, { 483, 10, -3 }, { -465, 10, -4 }, { -7298, 10, -4 }, { 14958, 10, -4 }, { -4377, 10, -4 }, { -9329, 10, -4 }, { 12927, 10, -4 }, { 783, 10, -4 }, { -22577, 10, -4 }, { -1065, 10, -4 }, { 15049, 10, -4 }, { -10587, 10, -4 }, { 5598, 10, -4 }, { 7681, 10, -4 }, { -8458, 10, -4 }, { 12621, 10, -4 }, { -3552, 10, -4 }, { 722, 10, -4 }, { 16967, 10, -4 }, { -13328, 10, -4 }, { 2676, 10, -4 }, { -6367, 10, -4 }, { 10139, 10, -4 }, { -15235, 10, -4 }, { 20714, 10, -4 }, { -123, 10, -4 }, { -4452, 10, -4 }, { -15435, 10, -4 }, { -21998, 10, -4 }, { -32596, 10, -4 } }, z { { -5235, 10, -4 }, { 1951, 10, -4 }, { 1721, 10, -4 }, { -15553, 10, -4 }, { 9081, 10, -4 }, { 503, 10, -4 }, { 2318, 10, -4 }, { 7365, 10, -4 }, { 1138, 10, -3 }, { -1623, 10, -4 }, { 4679, 10, -4 }, { 4774, 10, -4 }, { 6389, 10, -4 }, { -2965, 10, -4 }, { -4238, 10, -4 }, { 34, 10, -3 }, { -9014, 10, -4 }, { -7362, 10, -4 }, { -4512, 10, -4 }, { 18584, 10, -4 }, { 11527, 10, -4 }, { -2077, 10, -4 }, { -8936, 10, -4 }, { -7159, 10, -4 }, { -192, 10, -4 }, { 9812, 10, -4 }, { 1681, 10, -3 }, { 20645, 10, -4 }, { 14715, 10, -4 }, { -396, 10, -3 }, { -11191, 10, -4 }, { 13976, 10, -4 }, { 7276, 10, -4 }, { 12356, 10, -4 }, { -15046, 10, -4 }, { -12337, 10, -4 }, { -4106, 10, -4 }, { -606, 10, -4 }, { -15407, 10, -4 }, { -2164, 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 "0005C40B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 368396, 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 { 25431, 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 { "10 15 13614514160677108490", "10299344 5 18272654550205522147", "106641 1 16845565410550660594", "10670039 82 15864347991615674638", "10693767 8 18336824178964741346", "11315181 36 11025799796198337981", "12166972 35 18343584053603321129", "125118 31 7853586716452662311", "12616971 3 15410885289192210865", "13533116 47 18413107281548942304", "13668630 136 18343021064567555607", "13862211 1 17846779602932437907", "14170010 4 18408322216278678696", "14251752 14 18131913737677642233", "14251757 52 12685100288600378022", "14251764 18 17846498140487084314", "14933364 13 17967533480802166461", "15048467 5 11458429033212906371", "15183329 4 18187083927764809803", "15188451 53 17346598547452453762", "16120349 18 18343016731889864696", "20645477 70 18334017168859830218", "21130983 4 11458426830095085027", "21315759 40 17989489624033329667", "221357 26 18113336397235097852", "2215653 11 18040719168731277523", "22224240 67 11383828260406418637", "23035841 295 17632577167774036683", "23081809 10 18131358522675445801", "23424782 7 17459476714211942179", "23522609 53 17843995678262563089", "23559900 14 18262236741788296193", "28498 318 18342737387005468239", "29717793 49 18412266137952510901", "3004659 81 18410290306951606522", "3014965 18 18334574624938176083", "445580 37 15574992837197796535", "465052 167 18272094902617818902", "59682541 52 17967251970869813610", "6025842 7 18408891763333086404", "6438161 24 18334288739478796626" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37527, 10, -2 }, { 2222, 10, -2 }, { 199, 10, -2 }, { 101, 10, -2 }, { 4365, 10, -2 }, { 63, 10, -2 }, { 7, 10, -2 }, { -1029, 10, -2 }, { 601, 10, -2 }, { -5, 10, 0 }, { 44, 10, -2 }, { 42, 10, -2 }, { 3, 10, -2 }, { -79, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 739386, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2248, 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, 317, 33, 152, 227, 27, 371, 71, 24, 401, 290, 22, 247, 410, 10, 85, 348, 3, 119, 323, 107, 347, 11, 148, 189, 5, 395, 42, 163, 170, 283, 286, 130, 139, 177, 289, 37, 361, 97, 337, 264, 260, 326, 213, 17, 294, 276, 6, 8, 60, 158, 318, 172, 426, 280, 186, 113, 64, 151, 69, 380, 193, 49, 423, 314, 375, 114, 403, 243, 267, 2, 108, 185, 73, 136, 145, 137, 174, 330, 316, 231, 157, 309, 159, 255, 16, 219, 26, 262, 295, 406, 383, 226, 12, 272, 91, 15, 190, 86, 120, 25, 252, 93, 425, 46, 45, 58, 220, 246, 56, 165, 278, 270, 19, 370, 187, 349, 210, 203, 215, 13, 416, 131, 221, 101, 103, 298, 32, 263, 394, 413, 4, 392, 232, 7, 147, 389, 245, 225, 21, 208, 90, 212, 54, 104, 358, 288, 324, 335, 41, 38, 259, 83, 96, 400, 233, 223, 322, 82, 181, 399, 265, 30, 48, 124, 218, 362, 271, 241, 18, 331, 153, 409, 63, 102, 325, 183, 125, 396, 408, 133, 78, 377, 273, 14, 57, 415, 333, 166, 419, 169, 296, 23, 162, 109, 72, 222, 421, 55, 256, 98, 105, 229, 300, 373, 161, 332, 106, 195, 239, 228, 68, 427, 80, 150, 402, 88, 160, 386, 35, 297, 126, 366, 20, 127, 184, 428, 282, 95, 168, 291, 9, 61, 194, 179, 257, 146, 154, 178, 387, 62, 343, 313, 376, 390, 381, 52, 44, 134, 65, 50, 357, 117, 67, 310, 391, 76, 164, 28, 414, 192, 303, 29, 202, 305, 235, 211, 412, 251, 277, 111, 201, 200, 293, 36, 167, 363, 74, 312, 302, 336, 352, 87, 122, 216, 156, 359, 307, 355, 269, 422, 34, 191, 43, 123, 89, 275, 196, 304, 230, 374, 209, 59, 115, 417, 281, 70, 206, 51, 397, 92, 135, 39, 398, 388, 217, 176, 244, 319, 144, 173, 121, 321, 424, 204, 354, 254, 306, 31, 350, 66, 334, 285, 365, 418, 379, 171, 84, 385, 149, 140, 261, 199, 292, 407, 197, 155, 198, 249, 411, 253, 142, 404, 299, 238, 329, 138, 214, 287, 188, 378, 75, 129, 266, 340, 420, 77, 128, 143, 344, 274, 112, 175, 345, 40, 351, 393, 315, 53, 248, 338, 234, 180, 364, 308, 224, 237, 118, 328, 346, 258, 369, 384, 279, 353, 320, 429, 94, 110, 360, 182, 207, 116, 240, 250, 405, 47, 242, 268, 81, 382, 367, 79, 311, 301, 99, 339, 341, 100, 327, 342, 356, 141, 368, 132, 236, 372, 205, 284 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "18", "1 -0.18", "11 -0.14", "12 0.06", "13 -0.15", "14 0.18", "15 0.66", "16 0.08", "17 -0.15", "18 -0.15", "19 0.28", "2 -0.36", "3 -0.65", "34 0.15", "35 0.15", "36 0.15", "37 0.5", "4 -0.57", "9 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 "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "5", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 15 anion", "6 11 13 14 16 17 18 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 1 } }