PC-Compounds ::= { { id { id cid 67034938 }, 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 }, element { cl, o, o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 18, 18, 18, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25 }, aid2 { 23, 16, 19, 45, 19, 8, 12, 16, 10, 13, 19, 14, 20, 44, 9, 10, 26, 11, 18, 27, 28, 29, 13, 30, 31, 15, 32, 33, 34, 35, 16, 17, 36, 17, 37, 38, 39, 40, 41, 42, 43, 21, 22, 23, 46, 24, 47, 25, 25, 48, 49 }, order { single, double, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 10, below 26, parity any, type tetrahedral }, tetrahedral { center 9, above 8, top 11, bottom 18, below 27, parity any, type tetrahedral }, tetrahedral { center 14, above 7, top 16, bottom 17, below 36, 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 }, conformers { { x { { -72804, 10, -4 }, { -323, 10, -4 }, { 45708, 10, -4 }, { 64789, 10, -4 }, { 10313, 10, -4 }, { 46189, 10, -4 }, { -24451, 10, -4 }, { 23639, 10, -4 }, { 29986, 10, -4 }, { 32375, 10, -4 }, { 44615, 10, -4 }, { 849, 10, -3 }, { 52687, 10, -4 }, { -13916, 10, -4 }, { -54, 10, -3 }, { -789, 10, -4 }, { -12598, 10, -4 }, { 22249, 10, -4 }, { 53129, 10, -4 }, { -37897, 10, -4 }, { -47453, 10, -4 }, { -41902, 10, -4 }, { -61014, 10, -4 }, { -55463, 10, -4 }, { -65018, 10, -4 }, { 23129, 10, -4 }, { 30156, 10, -4 }, { 28067, 10, -4 }, { 32841, 10, -4 }, { 44866, 10, -4 }, { 49325, 10, -4 }, { 17996, 10, -4 }, { 3973, 10, -4 }, { 62859, 10, -4 }, { 53447, 10, -4 }, { -15793, 10, -4 }, { 5237, 10, -4 }, { -3891, 10, -4 }, { -21641, 10, -4 }, { -11474, 10, -4 }, { 21685, 10, -4 }, { 12029, 10, -4 }, { 27119, 10, -4 }, { -21932, 10, -4 }, { 50837, 10, -4 }, { -44323, 10, -4 }, { -34943, 10, -4 }, { -58589, 10, -4 }, { -75549, 10, -4 } }, y { { 19749, 10, -4 }, { 8566, 10, -4 }, { 27443, 10, -4 }, { 18254, 10, -4 }, { -547, 10, -3 }, { 4714, 10, -4 }, { 5754, 10, -4 }, { -3511, 10, -4 }, { -16791, 10, -4 }, { 3268, 10, -4 }, { -14524, 10, -4 }, { -15381, 10, -4 }, { -7674, 10, -4 }, { -3117, 10, -4 }, { -10059, 10, -4 }, { 849, 10, -4 }, { -2314, 10, -4 }, { -23066, 10, -4 }, { 16794, 10, -4 }, { 2609, 10, -4 }, { 11712, 10, -4 }, { -9684, 10, -4 }, { 8523, 10, -4 }, { -12873, 10, -4 }, { -377, 10, -3 }, { 327, 10, -3 }, { -24126, 10, -4 }, { 12977, 10, -4 }, { -2536, 10, -4 }, { -8314, 10, -4 }, { -24093, 10, -4 }, { -18452, 10, -4 }, { -24259, 10, -4 }, { -5714, 10, -4 }, { -14121, 10, -4 }, { -134, 10, -2 }, { -3404, 10, -4 }, { -18392, 10, -4 }, { -5794, 10, -4 }, { 821, 10, -3 }, { -16217, 10, -4 }, { -25648, 10, -4 }, { -32275, 10, -4 }, { 15071, 10, -4 }, { 35798, 10, -4 }, { 21296, 10, -4 }, { -17184, 10, -4 }, { -22448, 10, -4 }, { -6393, 10, -4 } }, z { { -10271, 10, -4 }, { -13425, 10, -4 }, { 646, 10, -3 }, { -124, 10, -3 }, { 1824, 10, -4 }, { 2602, 10, -4 }, { -162, 10, -3 }, { -3441, 10, -4 }, { -8235, 10, -4 }, { 7209, 10, -4 }, { -12495, 10, -4 }, { 12353, 10, -4 }, { -1532, 10, -4 }, { 2822, 10, -4 }, { 23404, 10, -4 }, { -3858, 10, -4 }, { 18027, 10, -4 }, { -19876, 10, -4 }, { 2316, 10, -4 }, { -891, 10, -4 }, { -5409, 10, -4 }, { 4347, 10, -4 }, { -4689, 10, -4 }, { 5069, 10, -4 }, { 548, 10, -4 }, { -12062, 10, -4 }, { -83, 10, -4 }, { 9861, 10, -4 }, { 16492, 10, -4 }, { -21546, 10, -4 }, { -15039, 10, -4 }, { 16791, 10, -4 }, { 7766, 10, -4 }, { -5069, 10, -4 }, { 7302, 10, -4 }, { -525, 10, -4 }, { 29944, 10, -4 }, { 2969, 10, -3 }, { 23133, 10, -4 }, { 21001, 10, -4 }, { -28405, 10, -4 }, { -16932, 10, -4 }, { -23256, 10, -4 }, { -4739, 10, -4 }, { 6151, 10, -4 }, { -9499, 10, -4 }, { 7947, 10, -4 }, { 9133, 10, -4 }, { 1167, 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 "03FEDF3A00000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 636988, 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 { 40596, 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 { "10673678 19 18200595929407198972", "10835480 77 18413387618865741157", "10906281 52 16660940893395884907", "11287383 113 18413672417561478915", "11646440 116 17822021895484091625", "12236239 1 17967529043926831107", "12730499 353 18343869931010706254", "12788726 201 15769508551026277635", "13533116 47 17060345085113706670", "13673619 4 9943532920738470562", "14767858 380 16917353649233841202", "15183329 4 17917713478854383153", "15537594 2 16056876918899420527", "15961568 22 18334296483041450988", "17349148 13 15863791672970626815", "17844677 252 18200884984642159657", "17980427 23 16733550567078748662", "1813 80 14476960077671556723", "19319366 153 17131826539327488478", "20157964 124 18343866615200657422", "21150785 3 18130777976620489613", "21424621 283 17894349947923174153", "21521721 280 18272377494307424635", "21641784 216 16702036265396719576", "220451 1 16773797000591547855", "23081809 10 16558754481870932091", "23522609 53 16056339305042312579", "23559900 14 18343294865276257601", "23569914 2 17691632993147812673", "23569917 315 16298109778433889899", "23569943 247 11671248287587854869", "239999 70 18271529706507771902", "24771293 8 17822010951401058916", "2916195 48 18259982703763789041", "300161 21 17821722798635814847", "3411729 13 17024604506370815772", "34797466 226 18342740711004135295", "4072396 5 15791448218968361362", "4073 2 18186805806947048043", "4340502 62 17846495933138203542", "46194498 28 18201441320714977060", "5104073 3 17458341889257628665", "5385378 56 16515960363614368843", "6025842 7 17988926648231256638", "6327066 14 18055914536352049592", "8509985 295 15140965066944414534" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48381, 10, -2 }, { 1754, 10, -2 }, { 21, 10, -1 }, { 15, 10, -1 }, { 1365, 10, -2 }, { 66, 10, -2 }, { -28, 10, -2 }, { 82, 10, -1 }, { 364, 10, -2 }, { -193, 10, -2 }, { 33, 10, -2 }, { -43, 10, -2 }, { -68, 10, -2 }, { 242, 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 { 1006661, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2736, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 6, 209, 363, 21, 92, 284, 105, 166, 307, 101, 95, 340, 249, 226, 157, 362, 371, 181, 294, 54, 199, 229, 250, 197, 1, 7, 161, 213, 170, 267, 158, 277, 247, 66, 275, 107, 155, 169, 43, 137, 94, 263, 190, 118, 280, 224, 111, 309, 319, 201, 300, 116, 240, 327, 119, 39, 58, 278, 347, 311, 89, 286, 139, 77, 220, 235, 314, 273, 215, 353, 128, 334, 238, 129, 221, 171, 298, 253, 133, 162, 97, 219, 135, 142, 252, 329, 227, 282, 23, 296, 180, 138, 239, 230, 175, 291, 237, 297, 63, 78, 328, 109, 176, 246, 151, 13, 68, 344, 173, 117, 195, 81, 372, 308, 245, 168, 231, 188, 276, 186, 124, 325, 202, 108, 100, 45, 194, 87, 57, 310, 121, 242, 301, 332, 110, 9, 345, 152, 233, 205, 260, 27, 147, 20, 303, 313, 85, 324, 98, 37, 132, 52, 122, 144, 269, 271, 36, 338, 254, 351, 193, 114, 38, 42, 14, 256, 125, 55, 99, 361, 22, 48, 172, 93, 331, 234, 223, 141, 196, 354, 323, 47, 210, 272, 265, 76, 232, 244, 279, 19, 283, 106, 32, 165, 185, 179, 167, 285, 75, 102, 83, 336, 115, 236, 258, 274, 103, 153, 30, 164, 216, 355, 339, 262, 207, 40, 90, 359, 112, 218, 182, 131, 266, 206, 192, 289, 145, 290, 304, 342, 84, 31, 288, 86, 67, 44, 149, 126, 24, 225, 2, 306, 143, 150, 312, 10, 248, 357, 337, 243, 264, 191, 257, 163, 88, 358, 261, 15, 356, 130, 127, 366, 4, 228, 343, 53, 302, 305, 11, 326, 222, 96, 315, 80, 189, 46, 322, 317, 208, 28, 82, 318, 270, 73, 370, 51, 154, 156, 140, 71, 333, 281, 217, 50, 120, 29, 12, 160, 346, 177, 18, 26, 198, 368, 367, 330, 74, 268, 241, 123, 211, 349, 364, 59, 350, 369, 204, 3, 159, 259, 183, 203, 352, 295, 69, 365, 70, 287, 148, 72, 174, 320, 113, 321, 146, 200, 41, 293, 251, 178, 33, 16, 64, 360, 56, 292, 316, 299, 212, 5, 34, 104, 17, 214, 25, 79, 60, 136, 35, 8, 184, 62, 134, 187, 61, 341, 255, 91, 65, 49, 348, 335 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.18", "10 0.3", "12 0.3", "13 0.3", "14 0.43", "16 0.57", "19 0.78", "2 -0.57", "20 0.1", "21 -0.15", "22 -0.15", "23 0.18", "24 -0.15", "25 -0.15", "3 -0.65", "4 -0.57", "44 0.4", "45 0.5", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "6 -0.66", "7 -0.87", "8 0.3" } }, { 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 { 62, 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 { "8", "1 2 acceptor", "1 4 acceptor", "1 7 cation", "1 7 donor", "3 3 4 19 anion", "6 20 21 22 23 24 25 rings", "6 5 12 14 15 16 17 rings", "6 6 8 9 10 11 13 rings" } } }, count { heavy-atom 25, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }