PC-Compounds ::= { { id { id cid 20521820 }, 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 }, element { s, n, n, n, n, n, n, 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 }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 10, 10, 10, 11, 11, 11, 15, 15, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 14, 17, 8, 9, 10, 12, 9, 13, 9, 14, 13, 15, 26, 13, 14, 12, 11, 18, 19, 20, 21, 22, 23, 24, 25, 16, 27, 28, 29, 30, 31, 32, 33, 34 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 8, top 9, bottom 10, below 12, 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 }, conformers { { x { { 8161, 10, -4 }, { 12611, 10, -4 }, { -9651, 10, -4 }, { 9638, 10, -4 }, { -31006, 10, -4 }, { -12346, 10, -4 }, { 38115, 10, -4 }, { 10136, 10, -4 }, { 3575, 10, -4 }, { 10223, 10, -4 }, { 13357, 10, -4 }, { 26967, 10, -4 }, { -16987, 10, -4 }, { 1055, 10, -4 }, { -37356, 10, -4 }, { -52416, 10, -4 }, { 25923, 10, -4 }, { 16631, 10, -4 }, { -3, 10, -2 }, { 17216, 10, -4 }, { 11817, 10, -4 }, { -81, 10, -4 }, { 23761, 10, -4 }, { 6842, 10, -4 }, { 11816, 10, -4 }, { -36516, 10, -4 }, { -34815, 10, -4 }, { -34004, 10, -4 }, { -55353, 10, -4 }, { -56185, 10, -4 }, { -57328, 10, -4 }, { 31493, 10, -4 }, { 28397, 10, -4 }, { 29007, 10, -4 } }, y { { 3536, 10, -3 }, { -15295, 10, -4 }, { -5446, 10, -4 }, { 8815, 10, -4 }, { 411, 10, -3 }, { 18297, 10, -4 }, { -7829, 10, -4 }, { -24539, 10, -4 }, { -3136, 10, -4 }, { -22872, 10, -4 }, { -17185, 10, -4 }, { -1106, 10, -3 }, { 5733, 10, -4 }, { 1907, 10, -3 }, { -8663, 10, -4 }, { -7084, 10, -4 }, { 31725, 10, -4 }, { -33299, 10, -4 }, { -27886, 10, -4 }, { -31283, 10, -4 }, { -15996, 10, -4 }, { -26562, 10, -4 }, { -13865, 10, -4 }, { -8585, 10, -4 }, { -24007, 10, -4 }, { 12568, 10, -4 }, { -13509, 10, -4 }, { -15208, 10, -4 }, { -2454, 10, -4 }, { -766, 10, -4 }, { -16839, 10, -4 }, { 41114, 10, -4 }, { 26887, 10, -4 }, { 25345, 10, -4 } }, z { { 1342, 10, -4 }, { -3295, 10, -4 }, { -1595, 10, -4 }, { -1007, 10, -4 }, { -36, 10, -4 }, { 593, 10, -4 }, { -3525, 10, -4 }, { 8539, 10, -4 }, { -1849, 10, -4 }, { -1631, 10, -3 }, { 21364, 10, -4 }, { -341, 10, -3 }, { -354, 10, -4 }, { 197, 10, -4 }, { -969, 10, -4 }, { -106, 10, -4 }, { 419, 10, -4 }, { 7359, 10, -4 }, { 8277, 10, -4 }, { -16831, 10, -4 }, { -24683, 10, -4 }, { -16348, 10, -4 }, { 21973, 10, -4 }, { 23174, 10, -4 }, { 29808, 10, -4 }, { 874, 10, -4 }, { -10467, 10, -4 }, { 7161, 10, -4 }, { 9376, 10, -4 }, { -8221, 10, -4 }, { -811, 10, -4 }, { 1041, 10, -4 }, { -907, 10, -3 }, { 8747, 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 "0139235C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 415392, 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 { 30485, 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 { "10967382 1 18267868461309060428", "11578080 2 17242150401891377229", "11680986 33 18193003844286971216", "11806522 49 18410014338260080151", "12553582 1 18337951169745167443", "13083527 12 18118374389657018193", "13380535 76 17977383059754567849", "13538477 17 17540536820740462946", "14252887 29 18200604609435805967", "14787075 74 18260557722960329998", "14817 1 16449270877380043522", "15375462 189 18115878408115243283", "16945 1 18336817615794899758", "193761 8 17907579477644009670", "20369508 70 18261099765366512051", "20645476 183 17319582683586161252", "20645477 70 18339636845861755839", "20871998 22 18199759046339074527", "21524375 3 17977942711394749333", "221490 88 18264777738893122483", "2255824 54 18339928220342444709", "23402539 116 18267581317170737022", "23419403 2 17755054047696448200", "23557571 272 17694480569311610234", "23558518 356 17254826997891972104", "23598294 1 17400655826210539137", "2748010 2 17976839896678224748", "3071541 37 18265057018772383973", "33824 294 18264204893455961323", "34934 24 18193839241227657853", "352729 6 17473549525980193477", "42630746 31 18269835479121300973", "6138700 20 18410860997164452564", "7364860 26 18341614866731784229", "81228 2 17550655626620481993", "81539 233 18190171485328225821", "9841814 1 18334573508726584555" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32382, 10, -2 }, { 601, 10, -2 }, { 385, 10, -2 }, { 112, 10, -2 }, { 911, 10, -2 }, { 276, 10, -2 }, { -35, 10, -2 }, { -84, 10, -2 }, { 36, 10, -2 }, { -37, 10, -1 }, { -22, 10, -2 }, { -59, 10, -2 }, { -106, 10, -2 }, { 1, 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 { 62914, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1971, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 252, 365, 241, 361, 205, 291, 134, 97, 295, 217, 56, 169, 341, 210, 209, 358, 305, 191, 287, 193, 319, 225, 180, 271, 197, 90, 226, 317, 145, 2, 371, 275, 360, 320, 353, 228, 367, 200, 369, 82, 159, 37, 355, 334, 227, 216, 135, 285, 80, 332, 104, 13, 215, 318, 349, 250, 70, 356, 39, 283, 354, 235, 26, 131, 244, 299, 237, 339, 198, 136, 78, 36, 133, 366, 329, 66, 15, 379, 186, 65, 264, 259, 344, 246, 257, 75, 350, 372, 236, 96, 213, 151, 69, 100, 155, 323, 59, 21, 170, 247, 152, 211, 164, 340, 183, 276, 207, 343, 114, 181, 121, 314, 73, 140, 6, 315, 255, 188, 88, 77, 268, 174, 378, 260, 348, 192, 290, 109, 199, 112, 108, 218, 223, 306, 49, 71, 20, 143, 219, 303, 249, 184, 120, 301, 19, 248, 357, 377, 214, 347, 157, 58, 189, 5, 206, 221, 328, 177, 167, 274, 117, 370, 362, 63, 325, 185, 154, 38, 208, 288, 310, 373, 33, 171, 22, 91, 233, 326, 113, 48, 292, 7, 67, 94, 144, 29, 86, 335, 51, 72, 68, 14, 173, 150, 76, 272, 64, 294, 146, 25, 364, 234, 118, 194, 368, 182, 224, 95, 351, 279, 282, 50, 132, 304, 28, 110, 16, 261, 321, 346, 160, 126, 269, 281, 148, 161, 142, 309, 89, 311, 158, 330, 178, 202, 168, 296, 115, 243, 41, 374, 187, 190, 307, 147, 87, 127, 53, 336, 331, 11, 196, 324, 363, 172, 84, 74, 256, 212, 3, 277, 61, 293, 298, 345, 376, 137, 106, 10, 352, 24, 101, 129, 313, 280, 93, 138, 327, 139, 312, 122, 289, 342, 149, 141, 253, 40, 18, 47, 222, 232, 55, 34, 153, 270, 105, 300, 83, 266, 316, 322, 263, 203, 359, 162, 251, 286, 278, 267, 179, 52, 79, 123, 308, 163, 46, 4, 337, 31, 98, 107, 103, 81, 60, 23, 57, 338, 85, 273, 201, 220, 8, 231, 297, 44, 265, 99, 35, 239, 111, 92, 32, 119, 375, 102, 284, 204, 12, 262, 17, 54, 195, 242, 229, 258, 43, 130, 30, 124, 45, 254, 27, 165, 116, 166, 240, 333, 238, 9, 230, 125, 62, 176, 42, 302, 245, 128, 156, 175 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.33", "10 0.5", "12 0.85", "13 0.72", "14 0.72", "15 0.37", "17 0.23", "2 -0.66", "26 0.4", "3 -0.62", "4 -0.62", "5 -0.87", "6 -0.62", "7 -0.56", "8 0.5", "9 0.98" } }, { 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 { "6", "1 17 hydrophobe", "1 5 donor", "1 7 acceptor", "4 2 3 4 9 cation", "4 3 5 6 13 cation", "6 3 4 6 9 13 14 rings" } } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }