PC-Compounds ::= { { id { id cid 70176416 }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, element { 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 14, 20, 10, 11, 43, 14, 16, 48, 15, 54, 55, 20, 25, 58, 28, 30, 9, 11, 12, 35, 10, 36, 37, 14, 38, 39, 40, 13, 41, 42, 15, 44, 45, 46, 47, 17, 49, 50, 18, 51, 52, 19, 20, 53, 21, 22, 23, 56, 24, 57, 26, 59, 26, 60, 27, 28, 61, 29, 62, 63, 30, 31, 32, 33, 64, 34, 65, 34, 66, 67 }, order { double, double, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 9, top 11, bottom 12, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 9, bottom 14, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 17, top 19, bottom 20, below 53, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 1561, 10, -4 }, { -9942, 10, -4 }, { 22783, 10, -4 }, { -9849, 10, -4 }, { 49659, 10, -4 }, { -1746, 10, -3 }, { 2497, 10, -4 }, { 34799, 10, -4 }, { 21253, 10, -4 }, { 1388, 10, -3 }, { 31951, 10, -4 }, { 40534, 10, -4 }, { 42216, 10, -4 }, { 1396, 10, -4 }, { 48297, 10, -4 }, { -23184, 10, -4 }, { -30227, 10, -4 }, { -31584, 10, -4 }, { -42293, 10, -4 }, { -18291, 10, -4 }, { -50215, 10, -4 }, { -44186, 10, -4 }, { -6003, 10, -3 }, { -54, 10, -1 }, { -6791, 10, -4 }, { -61923, 10, -4 }, { 4625, 10, -4 }, { -735, 10, -3 }, { 15069, 10, -4 }, { 13565, 10, -4 }, { 26758, 10, -4 }, { 23941, 10, -4 }, { 36979, 10, -4 }, { 35564, 10, -4 }, { 41852, 10, -4 }, { 15776, 10, -4 }, { 22687, 10, -4 }, { 11791, 10, -4 }, { 27233, 10, -4 }, { 41063, 10, -4 }, { 50229, 10, -4 }, { 33988, 10, -4 }, { 17709, 10, -4 }, { 32539, 10, -4 }, { 48651, 10, -4 }, { 58141, 10, -4 }, { 41916, 10, -4 }, { -8891, 10, -4 }, { -2261, 10, -3 }, { -28809, 10, -4 }, { -40162, 10, -4 }, { -24727, 10, -4 }, { -34836, 10, -4 }, { 54219, 10, -4 }, { 55793, 10, -4 }, { -48871, 10, -4 }, { -38086, 10, -4 }, { -25314, 10, -4 }, { -662, 10, -2 }, { -55443, 10, -4 }, { -69557, 10, -4 }, { 5944, 10, -4 }, { -15981, 10, -4 }, { 27981, 10, -4 }, { 23078, 10, -4 }, { 45998, 10, -4 }, { 43488, 10, -4 } }, y { { -3946, 10, -3 }, { -5387, 10, -4 }, { -31061, 10, -4 }, { -23622, 10, -4 }, { -751, 10, -3 }, { 11667, 10, -4 }, { 41986, 10, -4 }, { -24312, 10, -4 }, { -1732, 10, -3 }, { -21796, 10, -4 }, { -36379, 10, -4 }, { -27982, 10, -4 }, { -15631, 10, -4 }, { -29398, 10, -4 }, { -19361, 10, -4 }, { -28904, 10, -4 }, { -23011, 10, -4 }, { -7627, 10, -4 }, { -2862, 10, -4 }, { -523, 10, -4 }, { 8162, 10, -4 }, { -9522, 10, -4 }, { 12525, 10, -4 }, { -5159, 10, -4 }, { 20956, 10, -4 }, { 5864, 10, -4 }, { 18574, 10, -4 }, { 32714, 10, -4 }, { 27919, 10, -4 }, { 39649, 10, -4 }, { 25803, 10, -4 }, { 48929, 10, -4 }, { 35251, 10, -4 }, { 46829, 10, -4 }, { -17694, 10, -4 }, { -2003, 10, -3 }, { -6466, 10, -4 }, { -13189, 10, -4 }, { -44525, 10, -4 }, { -40268, 10, -4 }, { -32929, 10, -4 }, { -35197, 10, -4 }, { -38521, 10, -4 }, { -10762, 10, -4 }, { -8338, 10, -4 }, { -23959, 10, -4 }, { -26635, 10, -4 }, { -1528, 10, -3 }, { -39802, 10, -4 }, { -26616, 10, -4 }, { -27661, 10, -4 }, { -26203, 10, -4 }, { -5004, 10, -4 }, { -10066, 10, -4 }, { -765, 10, -4 }, { 13439, 10, -4 }, { -17991, 10, -4 }, { 14393, 10, -4 }, { 21107, 10, -4 }, { -10309, 10, -4 }, { 9268, 10, -4 }, { 9677, 10, -4 }, { 35215, 10, -4 }, { 16773, 10, -4 }, { 5808, 10, -3 }, { 33577, 10, -4 }, { 54255, 10, -4 } }, z { { 602, 10, -3 }, { -5382, 10, -4 }, { 23407, 10, -4 }, { 18707, 10, -4 }, { -3982, 10, -3 }, { 8879, 10, -4 }, { 15958, 10, -4 }, { 4456, 10, -4 }, { 3669, 10, -4 }, { 16263, 10, -4 }, { 13238, 10, -4 }, { -9121, 10, -4 }, { -17926, 10, -4 }, { 13063, 10, -4 }, { -31435, 10, -4 }, { 16938, 10, -4 }, { 4712, 10, -4 }, { 5165, 10, -4 }, { -4545, 10, -4 }, { 2193, 10, -4 }, { -1336, 10, -4 }, { -16653, 10, -4 }, { -10235, 10, -4 }, { -25552, 10, -4 }, { 8592, 10, -4 }, { -22344, 10, -4 }, { 1076, 10, -4 }, { 15795, 10, -4 }, { 965, 10, -4 }, { 8653, 10, -4 }, { -654, 10, -3 }, { 8537, 10, -4 }, { -6471, 10, -4 }, { 1076, 10, -4 }, { 9688, 10, -4 }, { -5432, 10, -4 }, { 3621, 10, -4 }, { 22699, 10, -4 }, { 7625, 10, -4 }, { 17881, 10, -4 }, { -7751, 10, -4 }, { -14172, 10, -4 }, { 28125, 10, -4 }, { -19616, 10, -4 }, { -12842, 10, -4 }, { -30026, 10, -4 }, { -36567, 10, -4 }, { 24418, 10, -4 }, { 15974, 10, -4 }, { 26051, 10, -4 }, { 4212, 10, -4 }, { -4232, 10, -4 }, { 1533, 10, -3 }, { -48569, 10, -4 }, { -35264, 10, -4 }, { 8067, 10, -4 }, { -19621, 10, -4 }, { 14744, 10, -4 }, { -7737, 10, -4 }, { -35006, 10, -4 }, { -29278, 10, -4 }, { -4939, 10, -4 }, { 21893, 10, -4 }, { -12483, 10, -4 }, { 14368, 10, -4 }, { -1228, 10, -3 }, { 1187, 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 "042ECEA000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 781878, 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 { 66004, 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 { "10675989 125 18339072795727833113", "10721379 63 18337098016898339985", "1100329 8 18194979456165890865", "12788726 201 18122068598017757931", "13617811 41 18127405649313965471", "13757389 114 17409385974569147832", "14068700 675 18126268766805819041", "14114206 34 18120682174385543388", "14931854 50 18190198823132766718", "14932702 115 17968114013771579574", "15274700 21 17534375424673845403", "15439362 3 18262499469354416453", "15664445 248 18270109119930198070", "15775530 1 18115582790017579251", "15927050 60 18194396925915444155", "15968369 26 18196102264461372932", "16067690 210 17908458803911049350", "20642791 239 18041575658124349451", "21033648 29 17691109862141699697", "23559900 14 18337936944729080955", "238918 7 17692263245638246544", "24771750 20 18334848446873820911", "3298306 158 18122054566438515425", "3388396 114 18193853552692035782", "3534868 343 17685488754746690119", "50150288 127 15311077095336889732", "508706 21 17328018188454898272", "5265222 85 17468208081154450060", "6608658 132 17979922609439084902" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66306, 10, -2 }, { 1151, 10, -2 }, { 719, 10, -2 }, { 267, 10, -2 }, { 1228, 10, -2 }, { 564, 10, -2 }, { 246, 10, -2 }, { -142, 10, -2 }, { 1143, 10, -2 }, { -1033, 10, -2 }, { -383, 10, -2 }, { -186, 10, -2 }, { -197, 10, -2 }, { 156, 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 { 1413873, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3671, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 54, 237, 90, 222, 176, 131, 106, 126, 29, 205, 142, 161, 147, 36, 202, 10, 26, 137, 186, 206, 152, 198, 112, 88, 145, 212, 42, 139, 180, 138, 91, 244, 155, 191, 169, 178, 104, 43, 100, 51, 87, 121, 82, 117, 57, 109, 45, 218, 182, 153, 125, 173, 221, 136, 220, 103, 199, 24, 120, 84, 111, 83, 124, 20, 225, 122, 76, 67, 37, 52, 92, 133, 187, 128, 159, 105, 148, 192, 123, 68, 8, 146, 127, 231, 58, 211, 85, 167, 62, 166, 75, 3, 200, 217, 234, 163, 172, 132, 96, 71, 41, 195, 208, 203, 179, 171, 108, 21, 40, 94, 31, 215, 28, 177, 1, 149, 11, 243, 229, 18, 164, 204, 194, 27, 44, 60, 66, 4, 216, 129, 224, 135, 48, 119, 32, 86, 185, 134, 168, 25, 23, 175, 223, 236, 184, 196, 14, 233, 143, 73, 115, 70, 78, 5, 151, 181, 157, 116, 197, 219, 72, 110, 53, 98, 65, 34, 190, 12, 61, 160, 118, 114, 235, 63, 158, 183, 55, 170, 113, 188, 238, 35, 49, 93, 227, 201, 64, 144, 102, 193, 33, 239, 89, 30, 242, 79, 97, 101, 141, 165, 226, 228, 241, 16, 150, 39, 246, 156, 74, 50, 17, 81, 174, 6, 15, 232, 22, 213, 13, 107, 209, 207, 210, 69, 240, 189, 95, 99, 47, 38, 56, 245, 154, 80, 59, 162, 140, 46, 77, 7, 214, 130, 230, 19, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.57", "10 0.33", "11 0.27", "14 0.57", "15 0.27", "16 0.3", "18 0.2", "19 -0.14", "2 -0.57", "20 0.57", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.12", "26 -0.15", "27 -0.15", "28 0.16", "3 -0.9", "30 0.31", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "4 -0.73", "43 0.36", "48 0.37", "5 -0.99", "54 0.36", "55 0.36", "56 0.15", "57 0.15", "58 0.37", "59 0.15", "6 -0.55", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 -0.62" } }, { 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 { 13, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "1 5 cation", "1 5 donor", "1 6 donor", "1 7 acceptor", "5 3 8 9 10 11 rings", "6 19 21 22 23 24 26 rings", "6 29 30 31 32 33 34 rings", "6 7 25 27 28 29 30 rings" } } }, count { heavy-atom 34, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }