PC-Compounds ::= { { id { id cid 2830454 }, 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 }, element { s, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 20, 20, 20, 21, 21, 22, 22, 22, 23, 25, 25, 26, 26, 27, 28, 29, 30, 30, 31, 31, 32, 33, 34, 35, 35, 35, 36, 36, 37, 37, 37 }, aid2 { 17, 37, 12, 19, 18, 26, 23, 33, 25, 35, 28, 36, 18, 19, 24, 11, 19, 41, 13, 18, 38, 14, 15, 16, 17, 39, 40, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 21, 24, 33, 27, 30, 23, 24, 31, 29, 27, 28, 29, 32, 53, 34, 54, 34, 55, 32, 56, 57, 58, 59, 36, 60, 61, 62, 63, 64, 65, 66 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, double, double, single, double, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 10, top 13, bottom 18, below 38, 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 }, conformers { { x { { 48422, 10, -4 }, { 68609, 10, -4 }, { 26746, 10, -4 }, { -16822, 10, -4 }, { -80277, 10, -4 }, { -93064, 10, -4 }, { 24218, 10, -4 }, { 72774, 10, -4 }, { -3375, 10, -3 }, { 52807, 10, -4 }, { 46454, 10, -4 }, { 815, 10, -2 }, { 49928, 10, -4 }, { 9216, 10, -3 }, { 83023, 10, -4 }, { 82176, 10, -4 }, { 43848, 10, -4 }, { 31379, 10, -4 }, { 6543, 10, -3 }, { -36955, 10, -4 }, { -51642, 10, -4 }, { -14199, 10, -4 }, { -8959, 10, -4 }, { -28777, 10, -4 }, { -73259, 10, -4 }, { 13312, 10, -4 }, { -5934, 10, -3 }, { -79461, 10, -4 }, { 4808, 10, -4 }, { -57844, 10, -4 }, { -5699, 10, -4 }, { 8067, 10, -4 }, { -30405, 10, -4 }, { -71758, 10, -4 }, { -94076, 10, -4 }, { -99637, 10, -4 }, { 40261, 10, -4 }, { 5032, 10, -3 }, { 46304, 10, -4 }, { 60847, 10, -4 }, { 47792, 10, -4 }, { 90036, 10, -4 }, { 102031, 10, -4 }, { 93238, 10, -4 }, { 92704, 10, -4 }, { 75101, 10, -4 }, { 82052, 10, -4 }, { 72996, 10, -4 }, { 90574, 10, -4 }, { 83724, 10, -4 }, { 47463, 10, -4 }, { 32929, 10, -4 }, { -5457, 10, -3 }, { 8912, 10, -4 }, { -51956, 10, -4 }, { -9578, 10, -4 }, { 14669, 10, -4 }, { -35303, 10, -4 }, { -76503, 10, -4 }, { -94974, 10, -4 }, { -99448, 10, -4 }, { -98354, 10, -4 }, { -110319, 10, -4 }, { 29496, 10, -4 }, { 41906, 10, -4 }, { 44404, 10, -4 } }, y { { 4662, 10, -3 }, { -12715, 10, -4 }, { -2668, 10, -4 }, { 10018, 10, -4 }, { 10048, 10, -4 }, { -5788, 10, -4 }, { 10988, 10, -4 }, { -4325, 10, -4 }, { -21019, 10, -4 }, { -157, 10, -4 }, { 7924, 10, -4 }, { -1895, 10, -3 }, { 22778, 10, -4 }, { -8085, 10, -4 }, { -26364, 10, -4 }, { -2872, 10, -3 }, { 29071, 10, -4 }, { 5766, 10, -4 }, { -5606, 10, -4 }, { -1822, 10, -4 }, { -266, 10, -3 }, { -9342, 10, -4 }, { 1365, 10, -4 }, { -11564, 10, -4 }, { 3188, 10, -4 }, { -4853, 10, -4 }, { 3938, 10, -4 }, { -4397, 10, -4 }, { 3624, 10, -4 }, { -10012, 10, -4 }, { -1785, 10, -3 }, { -15565, 10, -4 }, { 7972, 10, -4 }, { -1088, 10, -3 }, { 11456, 10, -4 }, { -1785, 10, -4 }, { 50371, 10, -4 }, { 4517, 10, -4 }, { 28213, 10, -4 }, { 23915, 10, -4 }, { -1894, 10, -4 }, { 329, 10, -4 }, { -12067, 10, -4 }, { -3979, 10, -4 }, { -31421, 10, -4 }, { -33843, 10, -4 }, { -19447, 10, -4 }, { -34671, 10, -4 }, { -35655, 10, -4 }, { -24031, 10, -4 }, { 23898, 10, -4 }, { 28398, 10, -4 }, { 975, 10, -3 }, { 11964, 10, -4 }, { -15173, 10, -4 }, { -26248, 10, -4 }, { -2219, 10, -3 }, { 1563, 10, -3 }, { -167, 10, -2 }, { 19273, 10, -4 }, { 14781, 10, -4 }, { -9703, 10, -4 }, { -848, 10, -4 }, { 48637, 10, -4 }, { 60888, 10, -4 }, { 44215, 10, -4 } }, z { { -329, 10, -3 }, { -784, 10, -3 }, { 2477, 10, -4 }, { -11493, 10, -4 }, { 13223, 10, -4 }, { -7194, 10, -4 }, { 21186, 10, -4 }, { 1313, 10, -3 }, { 8877, 10, -4 }, { 2067, 10, -4 }, { 12161, 10, -4 }, { -7841, 10, -4 }, { 10476, 10, -4 }, { -6503, 10, -4 }, { -21106, 10, -4 }, { 3887, 10, -4 }, { -2088, 10, -4 }, { 12701, 10, -4 }, { 339, 10, -3 }, { -4841, 10, -4 }, { -5359, 10, -4 }, { 2907, 10, -4 }, { -4328, 10, -4 }, { 2899, 10, -4 }, { 3658, 10, -4 }, { 2606, 10, -4 }, { 4224, 10, -4 }, { -6302, 10, -4 }, { -4493, 10, -4 }, { -15468, 10, -4 }, { 10023, 10, -4 }, { 9848, 10, -4 }, { -11254, 10, -4 }, { -15961, 10, -4 }, { 9729, 10, -4 }, { 4863, 10, -4 }, { -18971, 10, -4 }, { 21851, 10, -4 }, { 19304, 10, -4 }, { 10288, 10, -4 }, { -6594, 10, -4 }, { -132, 10, -2 }, { -9144, 10, -4 }, { 3567, 10, -4 }, { -21868, 10, -4 }, { -22304, 10, -4 }, { -29553, 10, -4 }, { 4577, 10, -4 }, { 2602, 10, -4 }, { 13637, 10, -4 }, { -11031, 10, -4 }, { -1858, 10, -4 }, { 12086, 10, -4 }, { -10132, 10, -4 }, { -23014, 10, -4 }, { 15718, 10, -4 }, { 15384, 10, -4 }, { -17143, 10, -4 }, { -23814, 10, -4 }, { 2084, 10, -4 }, { 18666, 10, -4 }, { 12347, 10, -4 }, { 2677, 10, -4 }, { -18179, 10, -4 }, { -21463, 10, -4 }, { -26997, 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 "002B307600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1172927, 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 { 66045, 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 { "10 15 17095516336267145337", "10076449 9 17676207953373921405", "11315181 36 12973883694554514079", "11386260 185 18335132138091255516", "12013929 94 14129071318163948401", "12089408 11 17418088841352228623", "12539765 74 18272656774930211735", "13617811 41 17313386691430736398", "14040222 275 18338251405323812692", "14142895 15 12973894710043503586", "14444916 359 18259984855838505387", "15131766 46 16555628742112500968", "15347591 1 18196091273154531182", "15840311 113 18260829345219150101", "19301679 30 16558196987137964982", "19841028 212 17059499526529110782", "20105231 36 17749109980594897227", "20771845 65 17989484105660192720", "21781055 127 18190195515754389749", "21792934 111 13398623944572946970", "22899556 56 14978281177092831466", "23559900 14 18335418011271985226", "249057 25 17704083905700635104", "249057 3 18259702320315361382", "3092352 35 17561080311950606831", "3418910 222 15068622643729448783", "4625314 4 18409726292431773607", "54076057 255 15864075386680106748", "5758199 1 18409725184636244427", "58902169 19 18130218354422872965", "6201320 215 16701744835698562817", "9831232 110 18410579513724803966" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71336, 10, -2 }, { 3403, 10, -2 }, { 364, 10, -2 }, { 155, 10, -2 }, { 2455, 10, -2 }, { 581, 10, -2 }, { 22, 10, -2 }, { -1036, 10, -2 }, { 389, 10, -2 }, { -1197, 10, -2 }, { 155, 10, -2 }, { -8, 10, -1 }, { 13, 10, -2 }, { -18, 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 { 1519213, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4011, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 31, 191, 229, 194, 76, 200, 62, 157, 166, 143, 19, 78, 232, 177, 218, 45, 139, 210, 68, 189, 17, 141, 206, 69, 147, 214, 215, 92, 128, 90, 187, 75, 103, 74, 231, 82, 154, 211, 93, 85, 176, 97, 37, 165, 217, 190, 119, 16, 39, 192, 38, 140, 87, 40, 101, 43, 134, 130, 53, 153, 67, 199, 10, 230, 48, 79, 115, 188, 197, 216, 170, 89, 228, 59, 105, 212, 54, 55, 46, 203, 64, 151, 220, 175, 180, 135, 109, 155, 56, 204, 225, 169, 184, 15, 18, 112, 172, 186, 167, 42, 111, 129, 124, 142, 196, 160, 178, 213, 7, 202, 95, 120, 86, 27, 100, 91, 21, 145, 57, 35, 114, 108, 171, 159, 163, 60, 150, 32, 219, 179, 28, 195, 14, 96, 113, 205, 168, 66, 183, 30, 61, 72, 118, 22, 102, 47, 181, 125, 12, 49, 144, 110, 148, 104, 88, 174, 161, 107, 133, 81, 41, 152, 98, 4, 164, 83, 132, 209, 13, 33, 58, 70, 51, 94, 34, 122, 207, 50, 162, 224, 117, 234, 63, 185, 5, 84, 73, 198, 77, 226, 136, 44, 65, 138, 80, 8, 158, 6, 173, 156, 149, 36, 126, 9, 116, 29, 11, 121, 52, 193, 20, 26, 24, 23, 233, 3, 182, 123, 131, 127, 99, 208, 222, 201, 227, 2, 106, 137, 223, 146, 71, 25, 221 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.46", "10 -0.73", "11 0.36", "12 0.28", "17 0.23", "18 0.66", "19 0.78", "2 -0.43", "20 -0.01", "21 0.03", "22 0.09", "23 0.08", "24 0.47", "25 0.08", "26 0.08", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.23", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.07", "34 -0.15", "35 0.28", "36 0.28", "37 0.23", "4 -0.16", "41 0.37", "5 -0.36", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.36", "7 -0.57", "8 -0.57", "9 -0.57" } }, { 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 { 118, 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 { "13", "1 10 donor", "1 37 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 12 14 15 16 hydrophobe", "6 21 25 27 28 30 34 rings", "6 22 23 26 29 31 32 rings", "6 4 20 22 23 24 33 rings", "6 5 6 25 28 35 36 rings" } } }, count { heavy-atom 37, 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 2 } } }