PC-Compounds ::= { { id { id cid 70516524 }, 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, 47, 48, 49, 50, 51, 52, 53, 54 }, element { s, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 17, 18, 18, 18, 20, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 11, 16, 13, 16, 17, 19, 44, 19, 22, 27, 22, 11, 13, 14, 12, 17, 37, 12, 35, 13, 36, 15, 19, 16, 20, 18, 21, 22, 38, 39, 40, 41, 23, 24, 25, 42, 26, 43, 28, 45, 28, 46, 29, 47, 48, 49, 30, 31, 32, 50, 33, 51, 34, 52, 34, 53, 54 }, order { single, single, double, double, double, single, single, double, single, single, double, single, single, 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, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 12, bottom 9, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 10, top 11, bottom 13, below 36, parity any, type tetrahedral }, tetrahedral { center 18, above 17, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 17739, 10, -4 }, { 17, 10, -1 }, { 37464, 10, -4 }, { -19781, 10, -4 }, { 40613, 10, -4 }, { 54481, 10, -4 }, { -16473, 10, -4 }, { -35512, 10, -4 }, { 23318, 10, -4 }, { -8367, 10, -4 }, { 12968, 10, -4 }, { 3582, 10, -4 }, { 15299, 10, -4 }, { 36367, 10, -4 }, { 41494, 10, -4 }, { 33329, 10, -4 }, { -19241, 10, -4 }, { -30494, 10, -4 }, { 44977, 10, -4 }, { 556, 10, -2 }, { -43818, 10, -4 }, { -28162, 10, -4 }, { -51098, 10, -4 }, { -48774, 10, -4 }, { -63334, 10, -4 }, { -61011, 10, -4 }, { -12854, 10, -4 }, { -68291, 10, -4 }, { 112, 10, -4 }, { 12208, 10, -4 }, { 66, 10, -4 }, { 24261, 10, -4 }, { 12116, 10, -4 }, { 24214, 10, -4 }, { 10554, 10, -4 }, { 1264, 10, -4 }, { -8895, 10, -4 }, { -30555, 10, -4 }, { 55511, 10, -4 }, { 61237, 10, -4 }, { 61079, 10, -4 }, { -47336, 10, -4 }, { -43233, 10, -4 }, { 46085, 10, -4 }, { -69, 10, -1 }, { -64856, 10, -4 }, { -11824, 10, -4 }, { -20744, 10, -4 }, { -77813, 10, -4 }, { 12376, 10, -4 }, { -9293, 10, -4 }, { 33681, 10, -4 }, { 12082, 10, -4 }, { 33599, 10, -4 } }, y { { 9711, 10, -4 }, { 32419, 10, -4 }, { -5964, 10, -4 }, { 8649, 10, -4 }, { 12095, 10, -4 }, { 24505, 10, -4 }, { -13238, 10, -4 }, { -13381, 10, -4 }, { 15884, 10, -4 }, { 159, 10, -2 }, { 9362, 10, -4 }, { 20626, 10, -4 }, { 24528, 10, -4 }, { 12255, 10, -4 }, { 4953, 10, -4 }, { 1633, 10, -4 }, { 10206, 10, -4 }, { 5816, 10, -4 }, { 17117, 10, -4 }, { -358, 10, -4 }, { 6939, 10, -4 }, { -8004, 10, -4 }, { 1882, 10, -3 }, { -391, 10, -3 }, { 19854, 10, -4 }, { -2877, 10, -4 }, { -26066, 10, -4 }, { 9006, 10, -4 }, { -3039, 10, -3 }, { -27047, 10, -4 }, { -37756, 10, -4 }, { -3107, 10, -3 }, { -41779, 10, -4 }, { -38435, 10, -4 }, { -618, 10, -4 }, { 28562, 10, -4 }, { 1664, 10, -3 }, { 12665, 10, -4 }, { -11176, 10, -4 }, { 1285, 10, -4 }, { 4436, 10, -4 }, { 2735, 10, -3 }, { -13225, 10, -4 }, { 15092, 10, -4 }, { 29107, 10, -4 }, { -11311, 10, -4 }, { -25474, 10, -4 }, { -33344, 10, -4 }, { 9814, 10, -4 }, { -21271, 10, -4 }, { -40398, 10, -4 }, { -28434, 10, -4 }, { -47501, 10, -4 }, { -41546, 10, -4 } }, z { { 24029, 10, -4 }, { -16637, 10, -4 }, { 30647, 10, -4 }, { 13715, 10, -4 }, { -23177, 10, -4 }, { -9884, 10, -4 }, { -9015, 10, -4 }, { -21985, 10, -4 }, { -106, 10, -3 }, { -5117, 10, -4 }, { 668, 10, -3 }, { 183, 10, -3 }, { -7643, 10, -4 }, { -566, 10, -4 }, { 9598, 10, -4 }, { 21966, 10, -4 }, { 1525, 10, -4 }, { -7849, 10, -4 }, { -11461, 10, -4 }, { 10251, 10, -4 }, { -642, 10, -4 }, { -13799, 10, -4 }, { -1258, 10, -4 }, { 6591, 10, -4 }, { 5357, 10, -4 }, { 13208, 10, -4 }, { -14228, 10, -4 }, { 12591, 10, -4 }, { -8035, 10, -4 }, { -14123, 10, -4 }, { 3809, 10, -4 }, { -8365, 10, -4 }, { 9567, 10, -4 }, { 348, 10, -3 }, { 2837, 10, -4 }, { 9032, 10, -4 }, { -1525, 10, -3 }, { -16444, 10, -4 }, { 11977, 10, -4 }, { 1028, 10, -4 }, { 1843, 10, -3 }, { -6842, 10, -4 }, { 735, 10, -3 }, { -30747, 10, -4 }, { 4884, 10, -4 }, { 18869, 10, -4 }, { -25134, 10, -4 }, { -1196, 10, -3 }, { 1775, 10, -3 }, { -23327, 10, -4 }, { 8659, 10, -4 }, { -13084, 10, -4 }, { 18797, 10, -4 }, { 7975, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0433FF2C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 934101, 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 { 61212, 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 { "12156800 1 15938979680008929994", "12422481 6 17981292674137443682", "12788726 201 17621031397280220503", "13726171 33 18050021166405559492", "15297060 5 18272368724448072594", "15927050 60 18340775930828411991", "16112460 7 18127680733157514328", "1979834 28 18340482283718413177", "20764821 26 18408039632499201330", "23559900 14 18191594052027842251", "25222932 49 17458348593179279787", "3298306 158 18341618126833189715", "338550 245 18412261731437339246", "3411729 13 18341338790903231767", "513532 50 16988557983525370006", "5265222 85 18194697087783377860" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65251, 10, -2 }, { 1304, 10, -2 }, { 461, 10, -2 }, { 21, 10, -1 }, { 1567, 10, -2 }, { 519, 10, -2 }, { 58, 10, -2 }, { -786, 10, -2 }, { 348, 10, -2 }, { -372, 10, -2 }, { -113, 10, -2 }, { -168, 10, -2 }, { -14, 10, -2 }, { -168, 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 { 1401753, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3597, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 394, 299, 54, 359, 286, 5, 333, 123, 180, 95, 227, 230, 261, 279, 190, 343, 373, 55, 138, 321, 334, 116, 291, 304, 9, 255, 316, 164, 301, 17, 108, 159, 305, 113, 222, 360, 162, 244, 232, 105, 196, 328, 132, 148, 187, 371, 47, 377, 118, 382, 85, 256, 249, 177, 109, 338, 38, 369, 218, 87, 114, 82, 127, 274, 226, 41, 390, 8, 228, 367, 307, 225, 191, 160, 311, 293, 329, 302, 126, 66, 358, 330, 80, 345, 167, 344, 335, 4, 83, 303, 43, 254, 12, 152, 395, 69, 166, 270, 215, 233, 172, 267, 90, 266, 378, 354, 290, 20, 193, 318, 208, 26, 201, 84, 361, 199, 111, 287, 234, 204, 120, 64, 60, 30, 325, 174, 383, 206, 340, 155, 183, 387, 368, 128, 168, 131, 297, 96, 151, 173, 134, 239, 42, 117, 194, 100, 276, 217, 341, 237, 247, 308, 112, 315, 189, 93, 385, 25, 357, 210, 260, 298, 309, 88, 7, 212, 223, 11, 6, 74, 94, 389, 300, 175, 200, 312, 235, 319, 115, 198, 165, 144, 339, 351, 125, 91, 133, 396, 58, 3, 156, 161, 380, 178, 252, 2, 81, 141, 386, 320, 16, 48, 137, 336, 203, 124, 294, 327, 216, 106, 317, 259, 92, 281, 306, 10, 224, 242, 374, 65, 250, 263, 388, 98, 379, 170, 154, 97, 78, 56, 282, 348, 331, 285, 313, 135, 119, 68, 153, 278, 248, 310, 314, 79, 62, 296, 370, 75, 14, 392, 29, 271, 146, 209, 145, 355, 101, 347, 73, 353, 70, 171, 288, 15, 110, 39, 99, 284, 246, 28, 34, 24, 376, 363, 352, 36, 292, 275, 158, 13, 188, 122, 202, 179, 89, 59, 220, 72, 381, 143, 253, 241, 236, 182, 140, 280, 384, 214, 35, 324, 61, 176, 121, 149, 45, 197, 251, 375, 362, 221, 181, 136, 322, 150, 323, 207, 52, 342, 205, 21, 185, 186, 147, 67, 107, 192, 349, 195, 57, 283, 157, 31, 213, 40, 22, 44, 258, 51, 184, 129, 27, 163, 49, 265, 102, 295, 104, 76, 268, 364, 229, 262, 231, 332, 77, 18, 53, 326, 337, 46, 19, 86, 23, 372, 50, 33, 211, 103, 63, 365, 366, 245, 243, 219, 393, 269, 289, 391, 356, 257, 272, 273, 238, 346, 240, 37, 130, 350, 277, 142, 71, 32, 139, 264, 169 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.36", "10 -0.65", "11 0.44", "12 0.28", "13 0.58", "14 0.12", "15 -0.12", "16 0.7", "17 0.57", "18 0.27", "19 0.71", "2 -0.57", "20 0.14", "21 -0.14", "22 0.66", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.42", "28 -0.15", "29 -0.14", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "37 0.37", "4 -0.57", "42 0.15", "43 0.15", "44 0.5", "45 0.15", "46 0.15", "49 0.15", "5 -0.65", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.57", "7 -0.43", "8 -0.57", "9 -0.39" } }, { 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 { 94, 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 { "12", "1 10 donor", "1 18 anion", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 acceptor", "3 5 6 19 anion", "4 9 11 12 13 rings", "6 1 9 11 14 15 16 rings", "6 21 23 24 25 26 28 rings", "6 29 30 31 32 33 34 rings" } } }, count { heavy-atom 34, atom-chiral 3, atom-chiral-def 1, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }