PC-Compounds ::= { { id { id cid 9893571 }, 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 }, element { cl, cl, cl, 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, c, 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, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 27, 28, 28, 29, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 17, 18, 26, 8, 10, 13, 19, 36, 58, 36, 12, 10, 14, 15, 37, 11, 12, 13, 16, 38, 39, 40, 41, 42, 43, 44, 45, 17, 18, 20, 21, 22, 23, 24, 46, 24, 47, 26, 48, 27, 49, 50, 26, 27, 28, 51, 30, 52, 30, 31, 32, 53, 33, 54, 34, 55, 35, 36, 35, 56, 57 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 28, ltop 25, lbottom 52, right 30, rtop 53, rbottom 29, parity opposite, type planar } }, 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 }, conformers { { x { { 53664, 10, -4 }, { 44018, 10, -4 }, { -25166, 10, -4 }, { 62844, 10, -4 }, { 20033, 10, -4 }, { -98293, 10, -4 }, { -79476, 10, -4 }, { 6381, 10, -3 }, { 47156, 10, -4 }, { 49946, 10, -4 }, { 4223, 10, -3 }, { 51382, 10, -4 }, { 27743, 10, -4 }, { 50126, 10, -4 }, { 54532, 10, -4 }, { 48605, 10, -4 }, { 49371, 10, -4 }, { 45135, 10, -4 }, { 6538, 10, -4 }, { 46668, 10, -4 }, { 42431, 10, -4 }, { -1643, 10, -4 }, { 1035, 10, -4 }, { 43199, 10, -4 }, { -20973, 10, -4 }, { -15424, 10, -4 }, { -12743, 10, -4 }, { -35305, 10, -4 }, { -58539, 10, -4 }, { -44087, 10, -4 }, { -64686, 10, -4 }, { -65699, 10, -4 }, { -78367, 10, -4 }, { -79377, 10, -4 }, { -85712, 10, -4 }, { -84979, 10, -4 }, { 36426, 10, -4 }, { 24822, 10, -4 }, { 25924, 10, -4 }, { 44583, 10, -4 }, { 4718, 10, -3 }, { 60792, 10, -4 }, { 65394, 10, -4 }, { 5156, 10, -3 }, { 52155, 10, -4 }, { 47223, 10, -4 }, { 39713, 10, -4 }, { 2802, 10, -4 }, { 6735, 10, -4 }, { 41096, 10, -4 }, { -169, 10, -2 }, { -38411, 10, -4 }, { -40431, 10, -4 }, { -59227, 10, -4 }, { -60903, 10, -4 }, { -85093, 10, -4 }, { -96377, 10, -4 }, { -102658, 10, -4 } }, y { { -14601, 10, -4 }, { -15594, 10, -4 }, { 313, 10, -3 }, { 1615, 10, -3 }, { 7413, 10, -4 }, { -16092, 10, -4 }, { -26017, 10, -4 }, { 2287, 10, -4 }, { 34179, 10, -4 }, { 19759, 10, -4 }, { 8553, 10, -4 }, { -1983, 10, -4 }, { 7902, 10, -4 }, { 41241, 10, -4 }, { 41714, 10, -4 }, { -16134, 10, -4 }, { -22746, 10, -4 }, { -23187, 10, -4 }, { 5895, 10, -4 }, { -36411, 10, -4 }, { -36852, 10, -4 }, { 533, 10, -3 }, { 4918, 10, -4 }, { -43464, 10, -4 }, { 2798, 10, -4 }, { 3778, 10, -4 }, { 3367, 10, -4 }, { 1161, 10, -4 }, { 9619, 10, -4 }, { 11275, 10, -4 }, { -2267, 10, -4 }, { 19989, 10, -4 }, { -3827, 10, -4 }, { 1843, 10, -3 }, { 6523, 10, -4 }, { -16238, 10, -4 }, { 35576, 10, -4 }, { 16684, 10, -4 }, { -1133, 10, -4 }, { 36456, 10, -4 }, { 51779, 10, -4 }, { 40744, 10, -4 }, { 41235, 10, -4 }, { 52249, 10, -4 }, { 37273, 10, -4 }, { -41726, 10, -4 }, { -42507, 10, -4 }, { 6103, 10, -4 }, { 5362, 10, -4 }, { -54103, 10, -4 }, { 2629, 10, -4 }, { -9242, 10, -4 }, { 21525, 10, -4 }, { -10371, 10, -4 }, { 29319, 10, -4 }, { 26489, 10, -4 }, { 5737, 10, -4 }, { -24502, 10, -4 } }, z { { -28803, 10, -4 }, { 25159, 10, -4 }, { 29468, 10, -4 }, { 1259, 10, -4 }, { 693, 10, -3 }, { -1667, 10, -4 }, { 6339, 10, -4 }, { 1165, 10, -4 }, { -1179, 10, -4 }, { -96, 10, -3 }, { -2544, 10, -4 }, { -1121, 10, -4 }, { -5122, 10, -4 }, { 123, 10, -2 }, { -12544, 10, -4 }, { -1883, 10, -4 }, { -14141, 10, -4 }, { 9641, 10, -4 }, { 5455, 10, -4 }, { -14877, 10, -4 }, { 8904, 10, -4 }, { 16708, 10, -4 }, { -73, 10, -2 }, { -3354, 10, -4 }, { 2435, 10, -4 }, { 15197, 10, -4 }, { -8812, 10, -4 }, { 295, 10, -4 }, { -389, 10, -3 }, { -1533, 10, -4 }, { -303, 10, -4 }, { -9649, 10, -4 }, { -2536, 10, -4 }, { -11882, 10, -4 }, { -8324, 10, -4 }, { 1171, 10, -4 }, { -3034, 10, -4 }, { -11027, 10, -4 }, { -1109, 10, -3 }, { 20448, 10, -4 }, { 11895, 10, -4 }, { 14755, 10, -4 }, { -11202, 10, -4 }, { -12785, 10, -4 }, { -22272, 10, -4 }, { -24344, 10, -4 }, { 17782, 10, -4 }, { 26602, 10, -4 }, { -1651, 10, -3 }, { -3926, 10, -4 }, { -18837, 10, -4 }, { -2, 10, -3 }, { -1433, 10, -4 }, { 4432, 10, -4 }, { -12486, 10, -4 }, { -16393, 10, -4 }, { -10241, 10, -4 }, { 875, 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 "0096F6C300000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1035862, 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 { 50805, 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 { "10951579 204 17168707406233618221", "11007060 377 17894634756279485427", "11181472 205 18340775840781797953", "11607047 191 17415255490815942528", "11719270 70 17632291225525281199", "12082328 90 18411415108533932925", "12144600 37 18408603648337085647", "12440610 7 17895204362604345194", "13533116 47 18130785621055855154", "1361 4 18339359768937545319", "13782708 43 18271520910741251543", "14118638 360 18059859428862681440", "14512766 119 18042677314018038877", "15183329 4 18335984156127427161", "15328684 2 16988296274379046683", "17134984 74 18411983542411835846", "19841028 212 18268709411832767810", "20157964 124 18411138043765961332", "21344244 78 18058154052458535640", "22149856 69 16486704571693124475", "23569943 247 17899694553597493523", "255183 451 18057048996091426782", "3044373 193 18409730664207827900", "335507 130 18341045298170222711", "4073 2 18042406992183989683", "4093350 32 18409442609631330872", "4149490 64 18410006650506484682", "44880568 143 18333452015668035253", "45270241 37 18411422834014423749", "4874694 18 18409441522577129282", "57359948 33 17458912544292435438", "6441014 3 17044578942743973542", "9831232 110 18337948966131902879", "9962374 69 18342449327585891494" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71801, 10, -2 }, { 2774, 10, -2 }, { 457, 10, -2 }, { 192, 10, -2 }, { 6707, 10, -2 }, { 1, 10, -1 }, { 57, 10, -2 }, { 445, 10, -2 }, { -728, 10, -2 }, { -1149, 10, -2 }, { -59, 10, -2 }, { -192, 10, -2 }, { 49, 10, -2 }, { 177, 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 { 1537416, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4009, 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 { 7, 22, 105, 191, 163, 9, 165, 53, 151, 125, 179, 37, 110, 140, 161, 134, 136, 123, 181, 147, 139, 166, 16, 84, 90, 159, 44, 41, 113, 87, 4, 177, 42, 164, 38, 120, 99, 149, 170, 188, 25, 61, 158, 2, 27, 185, 77, 109, 182, 48, 5, 107, 144, 55, 141, 28, 97, 133, 160, 45, 195, 40, 36, 112, 197, 143, 98, 157, 119, 46, 17, 131, 83, 117, 150, 88, 12, 29, 196, 176, 145, 174, 62, 50, 108, 94, 11, 162, 26, 86, 180, 115, 124, 130, 193, 19, 52, 198, 153, 23, 183, 126, 93, 85, 1, 13, 169, 51, 146, 79, 142, 80, 76, 138, 101, 68, 100, 59, 167, 18, 104, 128, 82, 64, 66, 168, 190, 32, 121, 8, 175, 54, 172, 194, 35, 70, 189, 137, 49, 154, 106, 47, 135, 132, 34, 75, 71, 6, 20, 118, 72, 148, 186, 155, 95, 111, 96, 56, 152, 33, 63, 15, 114, 184, 58, 92, 43, 91, 187, 74, 89, 116, 3, 178, 103, 122, 65, 57, 10, 102, 129, 156, 81, 31, 173, 78, 21, 192, 171, 127, 67, 69, 24, 39, 73, 60, 30, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.18", "10 -0.04", "11 -0.18", "12 0.23", "13 0.46", "16 0.05", "17 0.18", "18 0.18", "19 0.08", "2 -0.18", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.03", "26 0.18", "27 -0.15", "28 -0.18", "29 0.03", "3 -0.18", "30 -0.18", "31 -0.15", "32 -0.15", "33 0.09", "34 -0.15", "35 -0.15", "36 0.63", "4 -0.02", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.5", "6 -0.65", "7 -0.57", "8 -0.41", "9 0.18" } }, { 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 { 8, 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 { "10", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 6 7 36 anion", "3 9 14 15 hydrophobe", "5 4 8 10 11 12 rings", "6 16 17 18 20 21 24 rings", "6 19 22 23 25 26 27 rings", "6 29 31 32 33 34 35 rings" } } }, count { heavy-atom 36, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }