PC-Compounds ::= { { id { id cid 4472 }, 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 { o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22 }, aid2 { 10, 16, 9, 10, 29, 5, 8, 30, 16, 33, 21, 22, 8, 10, 23, 24, 25, 26, 11, 27, 28, 12, 13, 14, 31, 15, 32, 17, 34, 17, 35, 18, 36, 19, 20, 21, 37, 22, 38, 39, 40 }, order { double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, 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 { { -19449, 10, -4 }, { 32342, 10, -4 }, { -3268, 10, -3 }, { 15221, 10, -4 }, { 27345, 10, -4 }, { 72179, 10, -4 }, { -8964, 10, -4 }, { 4321, 10, -4 }, { -45247, 10, -4 }, { -20666, 10, -4 }, { -51841, 10, -4 }, { -49101, 10, -4 }, { -60616, 10, -4 }, { -55223, 10, -4 }, { -66739, 10, -4 }, { 35206, 10, -4 }, { -64041, 10, -4 }, { 48138, 10, -4 }, { 58636, 10, -4 }, { 49224, 10, -4 }, { 70472, 10, -4 }, { 61483, 10, -4 }, { -8705, 10, -4 }, { -10855, 10, -4 }, { 6031, 10, -4 }, { 3851, 10, -4 }, { -43639, 10, -4 }, { -51682, 10, -4 }, { -32775, 10, -4 }, { 15688, 10, -4 }, { -42289, 10, -4 }, { -62775, 10, -4 }, { 30254, 10, -4 }, { -53132, 10, -4 }, { -73602, 10, -4 }, { -68809, 10, -4 }, { 57966, 10, -4 }, { 41115, 10, -4 }, { 79182, 10, -4 }, { 63046, 10, -4 } }, y { { 7227, 10, -4 }, { -5399, 10, -4 }, { 1662, 10, -3 }, { 13254, 10, -4 }, { 9719, 10, -4 }, { -8637, 10, -4 }, { 15139, 10, -4 }, { 1061, 10, -3 }, { 15142, 10, -4 }, { 12452, 10, -4 }, { 2003, 10, -4 }, { -9072, 10, -4 }, { 1043, 10, -4 }, { -2128, 10, -3 }, { -11166, 10, -4 }, { 274, 10, -4 }, { -22327, 10, -4 }, { -2841, 10, -4 }, { -7318, 10, -4 }, { -1158, 10, -4 }, { -10085, 10, -4 }, { -42, 10, -2 }, { 25902, 10, -4 }, { 9891, 10, -4 }, { 15853, 10, -4 }, { -122, 10, -4 }, { 16201, 10, -4 }, { 23472, 10, -4 }, { 20692, 10, -4 }, { 23241, 10, -4 }, { -8388, 10, -4 }, { 9666, 10, -4 }, { 14856, 10, -4 }, { -29968, 10, -4 }, { -11985, 10, -4 }, { -31833, 10, -4 }, { -8656, 10, -4 }, { 2049, 10, -4 }, { -13642, 10, -4 }, { -3184, 10, -4 } }, z { { -15258, 10, -4 }, { 19592, 10, -4 }, { 1334, 10, -4 }, { 8438, 10, -4 }, { 2713, 10, -4 }, { -9873, 10, -4 }, { 5087, 10, -4 }, { -873, 10, -4 }, { -561, 10, -3 }, { -4211, 10, -4 }, { -2558, 10, -4 }, { -10498, 10, -4 }, { 8179, 10, -4 }, { -7663, 10, -4 }, { 11014, 10, -4 }, { 9077, 10, -4 }, { 3092, 10, -4 }, { 2449, 10, -4 }, { 1011, 10, -3 }, { -11149, 10, -4 }, { 3459, 10, -4 }, { -16849, 10, -4 }, { 7203, 10, -4 }, { 14536, 10, -4 }, { -10366, 10, -4 }, { -3119, 10, -4 }, { -16406, 10, -4 }, { -2556, 10, -4 }, { 10642, 10, -4 }, { 10436, 10, -4 }, { -18931, 10, -4 }, { 14426, 10, -4 }, { -5541, 10, -4 }, { -13836, 10, -4 }, { 19392, 10, -4 }, { 53, 10, -2 }, { 20844, 10, -4 }, { -17571, 10, -4 }, { 8867, 10, -4 }, { -27539, 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 "0000117800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 447785, 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 { 42082, 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 { "10087517 78 10159703486749778667", "10299344 5 18113340795059608033", "10693767 8 17388252348409937610", "11524674 6 17274821368199245487", "11646440 116 17060621092596601122", "11963148 33 18410004412813276974", "13167372 99 11600003258654502202", "13668630 136 18408888400183724758", "13673619 4 18411416228650257585", "13685833 64 17989768887001695016", "13690498 29 18040148514218834045", "14123256 34 18341897402306687857", "14251764 18 13110955431557545345", "14251764 30 18342174453583323032", "14344974 204 17915738872178504687", "14347424 109 12031790237269399686", "14556957 393 16298394517579911741", "14598715 104 11025798742497021358", "14729087 3 8718825379642740422", "14767858 380 17240203231212363272", "15003188 100 14923952266921904406", "15183329 4 16587740940830539770", "15348495 7 16415189135339524563", "15352257 5 18271810103194477102", "15461852 350 11169923787897289945", "15876981 60 17458631060468074805", "16079462 125 12324242771577161964", "17780758 139 17846781806815195993", "18927931 339 18410289221226837117", "20281389 69 9079117765111650989", "20621476 21 18201723972091012647", "21130935 74 13182729343522791396", "21150785 3 15574716915191702089", "21196832 93 16951422081503396339", "21315759 40 18041278769227302050", "21623969 137 17132117931351439094", "21774942 28 11458689609000301534", "220451 1 18040995090600533409", "2303208 19 18131346406055712768", "23081809 10 17095801023526270888", "23424782 7 18335139838772106552", "23522609 53 17970374562212821500", "2748736 6 9223230745421485331", "2767999 5 9223232944549904451", "312425 54 15769770277621736662", "351380 3 18334571356684120865", "3663271 9 13829838141246608548", "445580 167 17385731326337673788", "465052 167 18273216404699852476", "5104073 3 14548436081713925742", "54076057 127 17774160244827303648", "543368 44 8430325641187256055", "57307002 103 17774153660204608632", "636775 8 18272099279759251582", "8863177 126 18272082859228788587", "9995097 26 18131641076247740278", "999808 66 17988926660503949198" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42109, 10, -2 }, { 2386, 10, -2 }, { 186, 10, -2 }, { 139, 10, -2 }, { 981, 10, -2 }, { 26, 10, -2 }, { 5, 10, -2 }, { 1364, 10, -2 }, { 87, 10, -2 }, { -324, 10, -2 }, { 4, 10, -2 }, { 11, 10, -1 }, { 23, 10, -2 }, { 26, 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 { 881023, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2353, 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, 396, 406, 394, 16, 410, 63, 268, 164, 411, 54, 47, 329, 330, 414, 134, 13, 378, 62, 353, 389, 237, 257, 297, 143, 133, 431, 19, 266, 188, 294, 393, 340, 417, 175, 432, 126, 65, 18, 195, 144, 386, 99, 203, 235, 14, 91, 261, 176, 405, 153, 293, 124, 364, 87, 192, 137, 75, 45, 420, 216, 8, 419, 159, 150, 284, 271, 110, 422, 145, 281, 412, 74, 158, 372, 95, 106, 259, 367, 242, 187, 427, 434, 231, 81, 84, 196, 3, 33, 310, 178, 295, 243, 104, 288, 200, 379, 21, 296, 6, 107, 169, 23, 49, 433, 78, 423, 228, 384, 88, 5, 395, 155, 2, 302, 402, 29, 274, 363, 245, 58, 118, 116, 418, 156, 277, 219, 102, 387, 27, 83, 120, 218, 375, 140, 262, 35, 172, 286, 7, 390, 287, 428, 342, 208, 11, 269, 241, 103, 244, 52, 350, 256, 71, 381, 160, 173, 426, 15, 247, 70, 40, 26, 132, 403, 226, 152, 202, 112, 251, 409, 312, 170, 371, 9, 210, 34, 191, 189, 43, 57, 151, 41, 382, 429, 73, 117, 12, 108, 301, 365, 101, 300, 105, 332, 201, 424, 352, 408, 77, 348, 50, 229, 177, 246, 324, 341, 207, 199, 292, 254, 309, 331, 399, 354, 214, 376, 263, 157, 168, 415, 39, 283, 225, 380, 204, 82, 289, 109, 68, 121, 46, 370, 407, 44, 127, 236, 317, 385, 368, 32, 250, 85, 349, 303, 190, 233, 270, 305, 377, 61, 248, 55, 326, 181, 298, 17, 198, 180, 366, 362, 69, 60, 86, 323, 327, 206, 98, 97, 325, 122, 351, 230, 339, 224, 38, 90, 28, 347, 255, 37, 115, 162, 163, 223, 113, 267, 320, 240, 25, 24, 111, 358, 369, 328, 92, 59, 400, 147, 313, 249, 359, 76, 197, 67, 142, 265, 234, 232, 333, 100, 227, 316, 280, 22, 279, 30, 285, 421, 209, 31, 373, 185, 304, 174, 10, 282, 131, 290, 193, 4, 166, 322, 264, 404, 217, 238, 20, 66, 275, 136, 171, 361, 56, 89, 413, 306, 318, 205, 51, 179, 53, 253, 336, 314, 391, 212, 278, 64, 346, 260, 392, 252, 36, 401, 272, 315, 119, 430, 148, 128, 239, 125, 308, 335, 94, 273, 141, 165, 343, 72, 356, 416, 154, 211, 186, 222, 194, 355, 135, 388, 114, 307, 357, 345, 220, 435, 319, 321, 398, 360, 213, 338, 397, 383, 123, 139, 183, 337, 146, 130, 258, 374, 129, 80, 344, 167, 182, 161, 48, 276, 299, 311, 291, 138, 149, 184, 79, 425, 96, 42, 93, 215, 221, 334 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.57", "10 0.57", "11 -0.14", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.54", "17 -0.15", "18 0.09", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.16", "22 0.16", "29 0.37", "3 -0.73", "30 0.36", "31 0.15", "32 0.15", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.64", "40 0.15", "5 -0.42", "6 -0.62", "7 0.06", "8 0.27", "9 0.44" } }, { 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 { 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 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 donor", "1 6 acceptor", "6 11 12 13 14 15 17 rings", "6 6 18 19 20 21 22 rings" } } }, count { heavy-atom 22, 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 } } }