PC-Compound ::= { id { id cid 4472075 }, 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 }, element { s, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 19, 19, 20, 21, 21, 22, 22, 23, 26, 26, 26 }, aid2 { 24, 18, 25, 18, 24, 36, 8, 21, 38, 7, 24, 42, 25, 43, 22, 10, 12, 13, 11, 14, 15, 16, 18, 27, 28, 17, 29, 19, 30, 17, 31, 20, 32, 33, 20, 34, 35, 23, 26, 23, 25, 37, 39, 40, 41 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, 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, 41, 42, 43 }, conformers { { x { { 758, 10, -4 }, { 24065, 10, -4 }, { -38714, 10, -4 }, { 2132, 10, -4 }, { -50192, 10, -4 }, { -18498, 10, -4 }, { -23703, 10, -4 }, { -48625, 10, -4 }, { 29551, 10, -4 }, { 26183, 10, -4 }, { 365, 10, -2 }, { 19135, 10, -4 }, { 429, 10, -2 }, { 12802, 10, -4 }, { 49882, 10, -4 }, { 33135, 10, -4 }, { 53046, 10, -4 }, { 15638, 10, -4 }, { 964, 10, -3 }, { 19787, 10, -4 }, { -4165, 10, -3 }, { -38813, 10, -4 }, { -33965, 10, -4 }, { -518, 10, -3 }, { -34057, 10, -4 }, { -41758, 10, -4 }, { 10327, 10, -4 }, { 22976, 10, -4 }, { 45564, 10, -4 }, { 4448, 10, -4 }, { 57976, 10, -4 }, { 40902, 10, -4 }, { 63436, 10, -4 }, { -749, 10, -4 }, { 17318, 10, -4 }, { -3165, 10, -4 }, { -26092, 10, -4 }, { -57315, 10, -4 }, { -39671, 10, -4 }, { -34175, 10, -4 }, { -51506, 10, -4 }, { -24853, 10, -4 }, { -20819, 10, -4 } }, y { { -44999, 10, -4 }, { -30097, 10, -4 }, { -14119, 10, -4 }, { -21623, 10, -4 }, { 20191, 10, -4 }, { -2753, 10, -3 }, { -15841, 10, -4 }, { 9489, 10, -4 }, { -8, 10, -2 }, { 9408, 10, -4 }, { 16948, 10, -4 }, { -9155, 10, -4 }, { -3538, 10, -4 }, { 12299, 10, -4 }, { 1406, 10, -3 }, { 27158, 10, -4 }, { 3881, 10, -4 }, { -21578, 10, -4 }, { 22477, 10, -4 }, { 29892, 10, -4 }, { 20438, 10, -4 }, { 3055, 10, -4 }, { 9107, 10, -4 }, { -30884, 10, -4 }, { -9562, 10, -4 }, { 31325, 10, -4 }, { -3301, 10, -4 }, { -12733, 10, -4 }, { -11444, 10, -4 }, { 6892, 10, -4 }, { 19728, 10, -4 }, { 33082, 10, -4 }, { 1745, 10, -4 }, { 24612, 10, -4 }, { 37813, 10, -4 }, { -1349, 10, -3 }, { 6087, 10, -4 }, { 26966, 10, -4 }, { 40945, 10, -4 }, { 29705, 10, -4 }, { 31979, 10, -4 }, { -33463, 10, -4 }, { -132, 10, -2 } }, z { { -10202, 10, -4 }, { 545, 10, -3 }, { -17339, 10, -4 }, { 423, 10, -3 }, { 952, 10, -4 }, { -5189, 10, -4 }, { -59, 10, -4 }, { -7024, 10, -4 }, { 9342, 10, -4 }, { 304, 10, -4 }, { -5776, 10, -4 }, { 16126, 10, -4 }, { 1234, 10, -3 }, { -2833, 10, -4 }, { -2638, 10, -4 }, { -14813, 10, -4 }, { 6363, 10, -4 }, { 8119, 10, -4 }, { -11836, 10, -4 }, { -17816, 10, -4 }, { 11584, 10, -4 }, { -1009, 10, -4 }, { 10489, 10, -4 }, { -338, 10, -3 }, { -6873, 10, -4 }, { 21487, 10, -4 }, { 18939, 10, -4 }, { 25786, 10, -4 }, { 19308, 10, -4 }, { 1475, 10, -4 }, { -7193, 10, -4 }, { -19605, 10, -4 }, { 8696, 10, -4 }, { -1418, 10, -3 }, { -24824, 10, -4 }, { 7132, 10, -4 }, { 17239, 10, -4 }, { -1475, 10, -4 }, { 16698, 10, -4 }, { 29215, 10, -4 }, { 26427, 10, -4 }, { -10421, 10, -4 }, { 9286, 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 "00443D0B00000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 623831, 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 { 5742, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10369192 42 13842548616439781644", "10483366 6 18123775079526212566", "10906281 52 17678179498673074544", "11513181 2 17629760076648549879", "12422481 6 18048291398491710890", "12633257 1 17676757721540091370", "12788726 201 17906459079458748799", "12978246 48 18336831995482505089", "14289585 56 17970073244903246140", "14790565 3 18260832652591848860", "14840074 17 18113624464722876892", "15297060 5 18131637759525666242", "15475509 8 18336840710656951118", "1601671 61 18334008385451061338", "17818456 19 18340484586084581884", "20739085 24 18192148205202770458", "245318 6 18188220878564762365", "3459 110 17313962929685501923", "474 4 18335134255235520043", "5048184 11 18412267233469910305", "5081480 168 17911525289758048583", "513202 73 17250020564790751242", "5895379 119 18268993262183926836", "5951187 136 15193584236285886441", "6287921 2 18125444098973129331", "6328613 192 18264209274592187276", "7064713 232 18341602694678312840" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50227, 10, -2 }, { 1106, 10, -2 }, { 496, 10, -2 }, { 163, 10, -2 }, { 488, 10, -2 }, { 399, 10, -2 }, { 1, 10, -1 }, { -828, 10, -2 }, { 172, 10, -2 }, { 129, 10, -2 }, { -126, 10, -2 }, { 25, 10, -2 }, { -81, 10, -2 }, { -369, 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 { 1074778, 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 "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 6, 28, 297, 193, 309, 139, 292, 276, 119, 318, 225, 365, 125, 175, 310, 10, 61, 305, 165, 168, 326, 32, 116, 43, 335, 272, 350, 189, 296, 51, 226, 358, 131, 234, 85, 359, 29, 75, 67, 164, 126, 213, 321, 362, 344, 170, 19, 180, 68, 311, 299, 153, 319, 82, 230, 334, 181, 97, 149, 178, 263, 135, 217, 12, 228, 73, 355, 261, 265, 352, 304, 87, 11, 353, 331, 46, 209, 210, 242, 351, 47, 88, 360, 227, 268, 343, 347, 317, 171, 136, 183, 92, 250, 323, 150, 211, 349, 253, 197, 290, 191, 50, 65, 236, 185, 337, 113, 221, 256, 63, 270, 161, 275, 291, 118, 69, 57, 80, 301, 70, 316, 252, 295, 233, 340, 177, 117, 257, 366, 49, 54, 20, 328, 179, 286, 162, 14, 356, 240, 77, 30, 79, 100, 320, 237, 307, 205, 129, 219, 208, 373, 120, 132, 154, 251, 127, 195, 279, 36, 333, 64, 357, 137, 33, 190, 267, 223, 83, 324, 16, 243, 280, 26, 308, 106, 194, 24, 200, 141, 247, 133, 313, 86, 293, 269, 42, 235, 222, 95, 152, 212, 90, 41, 58, 4, 201, 105, 173, 148, 289, 224, 101, 124, 142, 196, 354, 249, 159, 182, 312, 71, 62, 363, 104, 341, 167, 17, 115, 238, 96, 218, 202, 203, 169, 130, 39, 34, 216, 107, 146, 206, 339, 368, 52, 103, 78, 327, 259, 56, 336, 157, 31, 361, 288, 255, 346, 158, 40, 231, 278, 204, 370, 99, 147, 140, 81, 35, 188, 294, 364, 166, 151, 134, 241, 44, 138, 176, 74, 262, 371, 128, 27, 284, 84, 229, 285, 91, 207, 348, 329, 271, 266, 94, 303, 144, 25, 300, 369, 60, 184, 38, 332, 18, 15, 72, 192, 274, 172, 198, 322, 156, 22, 342, 315, 372, 21, 37, 121, 111, 48, 306, 122, 110, 98, 112, 260, 345, 13, 214, 163, 273, 215, 114, 264, 53, 314, 220, 5, 283, 155, 2, 7, 1, 298, 325, 282, 23, 244, 174, 338, 258, 330, 248, 160, 239, 232, 55, 8, 254, 143, 93, 76, 109, 302, 199, 102, 66, 367, 186, 246, 287, 277, 89, 45, 245, 281, 3, 187, 59, 145, 108, 123, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "36", "1 -0.38", "12 0.2", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.57", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.33", "22 0.2", "23 -0.15", "24 0.5", "25 0.72", "26 0.18", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "37 0.15", "38 0.27", "4 -0.49", "42 0.37", "43 0.37", "5 0.3", "6 -0.43", "7 -0.43", "8 -0.71", "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 { 8, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 donor", "1 7 donor", "1 8 acceptor", "5 5 8 21 22 23 rings", "6 10 11 14 16 19 20 rings", "6 9 10 11 13 15 17 rings" } } }, count { heavy-atom 26, 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 28 } }