PC-Compounds ::= { { id { id cid 70256847 }, 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 }, element { o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14, 16, 17, 17, 17 }, aid2 { 7, 14, 12, 15, 17, 16, 29, 15, 8, 9, 12, 8, 10, 18, 11, 19, 11, 20, 21, 13, 22, 23, 24, 15, 16, 25, 26, 27, 28 }, order { single, single, double, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 14, ltop 1, lbottom 15, right 16, rtop 25, rbottom 4, parity opposite, type planar } }, 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 }, conformers { { x { { 10656, 10, -4 }, { -46666, 10, -4 }, { 13858, 10, -4 }, { 44643, 10, -4 }, { 28893, 10, -4 }, { -23428, 10, -4 }, { -658, 10, -4 }, { -11878, 10, -4 }, { -23758, 10, -4 }, { -989, 10, -4 }, { -1254, 10, -3 }, { -35126, 10, -4 }, { -33503, 10, -4 }, { 22143, 10, -4 }, { 22255, 10, -4 }, { 33205, 10, -4 }, { 12892, 10, -4 }, { -11456, 10, -4 }, { -32655, 10, -4 }, { 762, 10, -3 }, { -12802, 10, -4 }, { -33489, 10, -4 }, { -2428, 10, -3 }, { -41846, 10, -4 }, { 34241, 10, -4 }, { 5863, 10, -4 }, { 22646, 10, -4 }, { 9072, 10, -4 }, { 43628, 10, -4 } }, y { { -5854, 10, -4 }, { 1247, 10, -4 }, { 18075, 10, -4 }, { -799, 10, -3 }, { 9299, 10, -4 }, { -2801, 10, -4 }, { -8373, 10, -4 }, { -227, 10, -4 }, { -13521, 10, -4 }, { -19093, 10, -4 }, { -21668, 10, -4 }, { 5692, 10, -4 }, { 20387, 10, -4 }, { -3147, 10, -4 }, { 8543, 10, -4 }, { -10612, 10, -4 }, { 30043, 10, -4 }, { 7987, 10, -4 }, { -1566, 10, -3 }, { -25604, 10, -4 }, { -30024, 10, -4 }, { 21415, 10, -4 }, { 24472, 10, -4 }, { 26081, 10, -4 }, { -19341, 10, -4 }, { 36775, 10, -4 }, { 3496, 10, -3 }, { 27747, 10, -4 }, { 94, 10, -4 } }, z { { -12936, 10, -4 }, { 16, 10, -3 }, { -1542, 10, -4 }, { 286, 10, -4 }, { 13577, 10, -4 }, { 145, 10, -4 }, { -5708, 10, -4 }, { -7241, 10, -4 }, { 9065, 10, -4 }, { 3213, 10, -4 }, { 10596, 10, -4 }, { -1453, 10, -4 }, { -5189, 10, -4 }, { -5803, 10, -4 }, { 3341, 10, -4 }, { -6766, 10, -4 }, { 6254, 10, -4 }, { -14348, 10, -4 }, { 14932, 10, -4 }, { 4459, 10, -4 }, { 17529, 10, -4 }, { -16067, 10, -4 }, { -968, 10, -4 }, { -981, 10, -4 }, { -13029, 10, -4 }, { 1276, 10, -4 }, { 6867, 10, -4 }, { 16247, 10, -4 }, { 5544, 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 "043008CF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 541927, 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 { 25373, 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 { "10608611 8 18338800142502119473", "11615756 56 18411700989302979129", "12403259 226 18408886256794616207", "12403259 415 18187361026476125789", "12403260 363 18409724071780609727", "124424 183 18411142415805220502", "12500047 106 18259987075935254467", "12507560 18 18334296427126962226", "13134695 92 17561082475922657080", "13464514 151 18123191191158205829", "13922767 16 18343302552539606606", "14648413 74 18267024045205960512", "15279308 132 18260833678450488491", "15295992 7 18411147956460524353", "16945 1 17907300201569293726", "17802600 8 18410292493485663821", "17804303 29 18260557739676176838", "18186145 218 18343587317714441035", "19049666 15 18409169938978465154", "20233049 118 18261114028456809148", "20511035 2 18268716193516523820", "20681677 76 18268429225213590947", "21069387 34 15123243099920669054", "21130352 189 18343305868486448116", "21501502 16 18194967567495578342", "21524375 3 18334297531218705383", "21947302 44 18272092733400877837", "23175994 123 18342469101556884246", "23402539 116 18129654206010045511", "23419403 2 16266269919101162586", "23559900 14 18334581286242509390", "25 1 18264770961212754711", "2748010 2 18191880130697940847", "3084891 72 18266458698566050354", "3286 77 18409447020330265303", "351380 180 18411978066301510173", "3524813 1 18335697196556984229", "53812653 166 18334298625965776479", "57426455 114 18334294266642575234", "69090 78 18272367590323842999", "74978 22 18337393850008483530", "81228 2 17607809705679520971" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32051, 10, -2 }, { 688, 10, -2 }, { 252, 10, -2 }, { 104, 10, -2 }, { 84, 10, -2 }, { 132, 10, -2 }, { -8, 10, -2 }, { 87, 10, -2 }, { 13, 10, -2 }, { -1, 10, -2 }, { -71, 10, -2 }, { -26, 10, -2 }, { -9, 10, -2 }, { 117, 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 { 667486, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 182, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 8, 243, 371, 359, 336, 268, 274, 136, 44, 311, 382, 75, 304, 362, 109, 258, 383, 194, 372, 317, 193, 100, 79, 232, 94, 179, 342, 358, 348, 376, 186, 95, 127, 239, 91, 215, 330, 356, 319, 227, 92, 390, 332, 334, 207, 21, 365, 247, 73, 377, 80, 10, 361, 302, 190, 327, 184, 335, 201, 199, 238, 118, 257, 386, 221, 392, 366, 12, 349, 43, 305, 208, 9, 277, 254, 265, 151, 298, 391, 173, 316, 314, 42, 106, 368, 331, 137, 267, 375, 389, 287, 245, 67, 326, 312, 301, 251, 262, 192, 175, 156, 322, 293, 96, 303, 351, 290, 387, 373, 306, 284, 40, 189, 229, 275, 294, 49, 4, 271, 236, 281, 315, 93, 240, 88, 53, 188, 128, 223, 288, 285, 323, 291, 36, 273, 39, 266, 363, 357, 256, 381, 344, 24, 103, 339, 33, 296, 300, 264, 164, 276, 295, 2, 202, 168, 308, 233, 350, 16, 242, 278, 51, 253, 367, 280, 170, 119, 250, 211, 340, 338, 282, 384, 224, 30, 83, 183, 269, 249, 234, 217, 82, 279, 374, 346, 261, 385, 86, 231, 150, 333, 32, 343, 337, 237, 145, 104, 252, 15, 218, 309, 313, 360, 299, 255, 74, 292, 321, 198, 78, 107, 364, 318, 341, 85, 176, 153, 72, 380, 45, 77, 180, 64, 29, 379, 157, 125, 129, 320, 352, 241, 197, 195, 166, 219, 169, 353, 178, 167, 165, 134, 152, 203, 378, 65, 270, 149, 225, 324, 26, 60, 289, 54, 68, 114, 248, 130, 62, 18, 34, 272, 55, 297, 222, 102, 171, 204, 210, 5, 246, 244, 370, 347, 46, 25, 98, 177, 50, 230, 105, 58, 260, 41, 369, 7, 124, 213, 131, 139, 329, 161, 345, 220, 99, 116, 354, 209, 235, 141, 160, 185, 172, 142, 206, 162, 388, 123, 121, 147, 155, 196, 81, 71, 307, 13, 163, 228, 138, 22, 143, 17, 132, 144, 158, 87, 212, 70, 310, 56, 328, 89, 187, 226, 52, 355, 6, 146, 325, 37, 76, 283, 57, 191, 90, 111, 27, 148, 101, 63, 23, 263, 66, 181, 69, 214, 14, 259, 19, 59, 216, 200, 159, 47, 110, 115, 108, 140, 20, 182, 38, 154, 117, 174, 61, 48, 113, 31, 135, 84, 97, 133, 122, 120, 35, 3, 11, 205, 126, 28, 112, 286 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.16", "10 -0.15", "11 -0.15", "12 0.42", "13 0.06", "14 0.09", "15 0.71", "16 -0.07", "17 0.28", "18 0.15", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "25 0.15", "29 0.45", "3 -0.43", "4 -0.53", "5 -0.57", "6 0.09", "7 0.08", "8 -0.15", "9 -0.15" } }, { 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 { 5, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "1 5 acceptor", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }