PC-Compounds ::= { { id { id cid 70630415 }, 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 }, element { i, s, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 15, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 14, 9, 10, 13, 16, 34, 16, 17, 9, 11, 13, 12, 17, 33, 12, 25, 11, 14, 15, 16, 26, 13, 27, 28, 29, 30, 31, 32, 18, 19, 35, 36, 20, 21, 22, 37, 23, 38, 24, 39, 24, 40, 41 }, order { single, single, single, double, single, single, double, double, single, single, single, single, 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, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 12, bottom 7, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 11, bottom 14, below 15, parity any, type tetrahedral }, tetrahedral { center 11, above 7, top 10, bottom 16, below 26, parity any, type tetrahedral }, tetrahedral { center 12, above 8, top 9, bottom 13, below 27, 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 }, conformers { { x { { 62907, 10, -4 }, { 19471, 10, -4 }, { 18535, 10, -4 }, { 37453, 10, -4 }, { 23627, 10, -4 }, { -20563, 10, -4 }, { 17685, 10, -4 }, { -10297, 10, -4 }, { 8567, 10, -4 }, { 35206, 10, -4 }, { 31178, 10, -4 }, { 3483, 10, -4 }, { 14057, 10, -4 }, { 4469, 10, -3 }, { 41691, 10, -4 }, { 30136, 10, -4 }, { -21331, 10, -4 }, { -34442, 10, -4 }, { -42695, 10, -4 }, { -41091, 10, -4 }, { -51946, 10, -4 }, { -48739, 10, -4 }, { -59592, 10, -4 }, { -57989, 10, -4 }, { 1449, 10, -4 }, { 37656, 10, -4 }, { 54, 10, -2 }, { 40221, 10, -4 }, { 47041, 10, -4 }, { 49918, 10, -4 }, { 34513, 10, -4 }, { 4555, 10, -3 }, { -12026, 10, -4 }, { 36914, 10, -4 }, { -32819, 10, -4 }, { -40041, 10, -4 }, { -33899, 10, -4 }, { -53276, 10, -4 }, { -47486, 10, -4 }, { -66792, 10, -4 }, { -63942, 10, -4 } }, y { { 9423, 10, -4 }, { -4372, 10, -4 }, { -1981, 10, -3 }, { 22404, 10, -4 }, { 25067, 10, -4 }, { -15704, 10, -4 }, { -1617, 10, -4 }, { -15279, 10, -4 }, { -2685, 10, -4 }, { -2345, 10, -4 }, { 2984, 10, -4 }, { -15819, 10, -4 }, { -13448, 10, -4 }, { 692, 10, -3 }, { -16242, 10, -4 }, { 1789, 10, -3 }, { -15268, 10, -4 }, { -14608, 10, -4 }, { -248, 10, -3 }, { 9315, 10, -4 }, { -3044, 10, -4 }, { 20547, 10, -4 }, { 8187, 10, -4 }, { 19984, 10, -4 }, { 5613, 10, -4 }, { -1003, 10, -4 }, { -24943, 10, -4 }, { 16717, 10, -4 }, { 2666, 10, -4 }, { -16566, 10, -4 }, { -23775, 10, -4 }, { -19747, 10, -4 }, { -14885, 10, -4 }, { 32156, 10, -4 }, { -14965, 10, -4 }, { -23746, 10, -4 }, { 9878, 10, -4 }, { -12169, 10, -4 }, { 29733, 10, -4 }, { 7752, 10, -4 }, { 28729, 10, -4 } }, z { { -608, 10, -3 }, { -18811, 10, -4 }, { 22216, 10, -4 }, { 16488, 10, -4 }, { -1438, 10, -4 }, { -14008, 10, -4 }, { 722, 10, -3 }, { 6802, 10, -4 }, { -4179, 10, -4 }, { -9076, 10, -4 }, { 4858, 10, -4 }, { 1991, 10, -4 }, { 12949, 10, -4 }, { -16755, 10, -4 }, { -7907, 10, -4 }, { 6009, 10, -4 }, { -1756, 10, -4 }, { 583, 10, -3 }, { 2428, 10, -4 }, { 9699, 10, -4 }, { -7996, 10, -4 }, { 6547, 10, -4 }, { -11149, 10, -4 }, { -3878, 10, -4 }, { -4663, 10, -4 }, { 12755, 10, -4 }, { -3771, 10, -4 }, { -18753, 10, -4 }, { -26599, 10, -4 }, { -7, 10, -2 }, { -4437, 10, -4 }, { -17558, 10, -4 }, { 16819, 10, -4 }, { 17401, 10, -4 }, { 1667, 10, -3 }, { 3456, 10, -4 }, { 17827, 10, -4 }, { -13747, 10, -4 }, { 12204, 10, -4 }, { -19269, 10, -4 }, { -6335, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435BC0F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 694428, 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 { 54766, 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 { "10498660 4 18343301444955067561", "10670039 82 18272937081380632585", "10906281 52 17532391918803252566", "11089746 13 18410847759457658367", "11552529 35 14780415477739058177", "12596602 18 13767936702166594517", "12633257 1 15574712530051133537", "13878862 14 17606374607119143511", "13911882 115 8286196167122057676", "1420 369 9439403540899984881", "14251751 18 9367347020387460509", "14528608 73 18412257329575817749", "146900 427 12829790538611529718", "14739800 52 18268127885928741177", "14848178 96 18333733541577139277", "15183329 4 18060425676907419566", "15210252 30 17822020843211986004", "15238133 3 18260823770161156754", "1601671 61 17676210182082159438", "17349148 13 11239998957890312655", "17780758 139 11602818004506423895", "17980427 26 18193537073694633694", "18222031 100 13039191377439407150", "193927 3 10879989194808482437", "20626108 58 12247682625720645710", "20645477 70 12535336943889583003", "21033648 29 18262519307085163816", "21424621 283 18187088407811565424", "21503847 285 18409167731465547180", "21781051 124 11025788787987052032", "21864079 5 18412537730668429107", "22289505 5 18343588443196462780", "22393880 68 18413105087215955131", "23559900 14 17131829888926776867", "2838139 119 18343018912799509309", "312425 54 12107777476858716461", "341906 21 18335135410618217059", "392239 28 12540702560395493565", "4340502 62 11818994106666837444", "46194498 28 17773611600607637182", "465052 167 9871476387953142644", "5104073 3 17167865266015103827", "5895379 119 17845093952490539657", "59755656 215 18344148090357222892", "6328613 192 18335429001782650676", "633830 44 18261390126150393542" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47625, 10, -2 }, { 1498, 10, -2 }, { 24, 10, -1 }, { 16, 10, -1 }, { 982, 10, -2 }, { 59, 10, -2 }, { -7, 10, -2 }, { 837, 10, -2 }, { 361, 10, -2 }, { 24, 10, -2 }, { -67, 10, -2 }, { -94, 10, -2 }, { -22, 10, -2 }, { 17, 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 { 977489, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2791, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 275, 9, 230, 271, 13, 21, 233, 205, 208, 252, 307, 184, 312, 336, 173, 283, 142, 349, 287, 281, 277, 313, 288, 308, 221, 338, 319, 116, 80, 239, 333, 46, 143, 279, 38, 217, 94, 141, 18, 232, 291, 199, 310, 178, 267, 223, 101, 347, 299, 25, 115, 175, 241, 211, 37, 264, 306, 265, 154, 345, 192, 32, 155, 311, 305, 24, 102, 329, 159, 350, 118, 14, 216, 200, 98, 119, 61, 71, 242, 132, 129, 301, 315, 215, 163, 135, 226, 75, 191, 304, 282, 157, 229, 2, 133, 337, 330, 20, 273, 74, 196, 85, 332, 194, 235, 176, 220, 300, 90, 134, 259, 62, 263, 195, 40, 204, 181, 327, 128, 335, 202, 182, 53, 12, 50, 33, 193, 78, 125, 272, 352, 168, 246, 140, 158, 190, 114, 76, 124, 172, 96, 152, 139, 295, 11, 260, 162, 293, 147, 26, 64, 284, 48, 111, 148, 59, 238, 23, 131, 197, 268, 258, 276, 52, 185, 146, 210, 95, 253, 44, 222, 144, 41, 70, 351, 77, 126, 150, 250, 212, 43, 278, 326, 19, 231, 289, 164, 60, 84, 89, 47, 137, 224, 127, 93, 108, 110, 16, 219, 138, 97, 309, 328, 331, 342, 160, 251, 254, 214, 123, 340, 92, 353, 79, 243, 314, 130, 209, 4, 255, 201, 49, 207, 66, 39, 45, 270, 87, 105, 334, 31, 35, 297, 67, 65, 292, 213, 72, 218, 151, 269, 54, 106, 69, 316, 203, 122, 343, 161, 104, 237, 189, 320, 257, 17, 274, 7, 348, 228, 107, 248, 167, 234, 113, 112, 22, 324, 91, 82, 171, 186, 318, 169, 170, 256, 290, 145, 55, 68, 346, 323, 8, 285, 27, 317, 206, 262, 34, 63, 236, 303, 166, 294, 296, 247, 109, 149, 6, 179, 339, 188, 341, 249, 136, 88, 103, 302, 58, 240, 73, 165, 298, 227, 3, 29, 245, 42, 180, 56, 280, 86, 57, 156, 225, 322, 99, 81, 36, 120, 187, 153, 344, 244, 266, 28, 51, 83, 183, 325, 261, 174, 5, 100, 10, 198, 286, 121, 30, 15, 321, 177, 117 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.19", "10 0.23", "11 0.36", "12 0.28", "13 0.58", "14 0.19", "16 0.66", "17 0.57", "18 0.2", "19 -0.14", "2 -0.45", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.57", "33 0.37", "34 0.5", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "5 -0.57", "6 -0.57", "7 -0.59", "8 -0.65", "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 { 68, 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 { "10", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "3 4 5 16 anion", "4 7 9 12 13 rings", "6 19 20 21 22 23 24 rings", "7 2 7 9 10 11 12 13 rings" } } }, count { heavy-atom 24, atom-chiral 4, atom-chiral-def 1, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }