PC-Compounds ::= { { id { id cid 107670 }, 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, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100 }, element { s, o, o, o, o, o, o, o, 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, 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, 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 }, charge { { aid 6, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 35, 35, 35, 36, 36, 36, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42 }, aid2 { 6, 7, 8, 42, 17, 72, 21, 75, 30, 81, 34, 34, 35, 82, 37, 38, 39, 40, 12, 16, 17, 25, 13, 20, 43, 14, 21, 44, 15, 18, 45, 19, 24, 28, 22, 26, 46, 18, 47, 48, 49, 23, 27, 50, 22, 51, 52, 23, 53, 54, 55, 56, 57, 29, 58, 59, 60, 61, 62, 31, 32, 63, 30, 64, 65, 66, 67, 68, 30, 69, 70, 71, 33, 73, 74, 76, 77, 78, 34, 79, 80, 36, 83, 84, 37, 85, 86, 87, 88, 41, 89, 90, 91, 92, 93, 94, 95, 96, 42, 97, 98, 99, 100 }, order { single, double, double, 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, 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, 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 } }, stereo { tetrahedral { center 11, above 12, top 16, bottom 17, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 20, bottom 13, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 12, top 14, bottom 21, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 13, top 15, bottom 18, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 14, top 24, bottom 19, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 11, top 26, bottom 22, below 46, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 18, bottom 11, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 15, top 27, bottom 23, below 50, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 3, top 13, bottom 23, below 53, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 16, top 31, bottom 32, below 63, parity clockwise, type tetrahedral }, tetrahedral { center 30, above 4, top 27, bottom 29, below 71, parity clockwise, 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, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100 }, conformers { { x { { -11864, 10, -4 }, { 13073, 10, -4 }, { 47822, 10, -4 }, { 74302, 10, -4 }, { -4033, 10, -3 }, { -21695, 10, -4 }, { 748, 10, -4 }, { -10506, 10, -4 }, { -56345, 10, -4 }, { -52859, 10, -4 }, { 614, 10, -3 }, { 1959, 10, -3 }, { 29507, 10, -4 }, { 32388, 10, -4 }, { 42525, 10, -4 }, { -13, 10, -2 }, { 88, 10, -2 }, { 19274, 10, -4 }, { 55681, 10, -4 }, { 15409, 10, -4 }, { 42455, 10, -4 }, { 2321, 10, -4 }, { 52986, 10, -4 }, { 46151, 10, -4 }, { -1367, 10, -4 }, { -16305, 10, -4 }, { 64297, 10, -4 }, { 36499, 10, -4 }, { 5442, 10, -3 }, { 6728, 10, -3 }, { -23575, 10, -4 }, { -19064, 10, -4 }, { -3874, 10, -3 }, { -44954, 10, -4 }, { -64272, 10, -4 }, { -65056, 10, -4 }, { -51339, 10, -4 }, { -39293, 10, -4 }, { -58721, 10, -4 }, { -62244, 10, -4 }, { -3266, 10, -3 }, { -19178, 10, -4 }, { 24315, 10, -4 }, { 24905, 10, -4 }, { 37191, 10, -4 }, { 3224, 10, -4 }, { -307, 10, -4 }, { 21774, 10, -4 }, { 14635, 10, -4 }, { 61842, 10, -4 }, { 13689, 10, -4 }, { 23009, 10, -4 }, { 40064, 10, -4 }, { 358, 10, -3 }, { -5223, 10, -4 }, { 49692, 10, -4 }, { 6242, 10, -3 }, { 51972, 10, -4 }, { 37169, 10, -4 }, { -4602, 10, -4 }, { 4761, 10, -4 }, { -10288, 10, -4 }, { -20645, 10, -4 }, { 73772, 10, -4 }, { 59534, 10, -4 }, { 33209, 10, -4 }, { 27918, 10, -4 }, { 43892, 10, -4 }, { 48636, 10, -4 }, { 56875, 10, -4 }, { 73678, 10, -4 }, { 14218, 10, -4 }, { -21773, 10, -4 }, { -19697, 10, -4 }, { 55739, 10, -4 }, { -2977, 10, -3 }, { -15186, 10, -4 }, { -14774, 10, -4 }, { -4144, 10, -3 }, { -43229, 10, -4 }, { 82476, 10, -4 }, { -59641, 10, -4 }, { -60293, 10, -4 }, { -74326, 10, -4 }, { -69941, 10, -4 }, { -7174, 10, -3 }, { -44419, 10, -4 }, { -47317, 10, -4 }, { -33117, 10, -4 }, { -40976, 10, -4 }, { -69307, 10, -4 }, { -57789, 10, -4 }, { -52979, 10, -4 }, { -60891, 10, -4 }, { -72619, 10, -4 }, { -59939, 10, -4 }, { -39137, 10, -4 }, { -30776, 10, -4 }, { -2027, 10, -3 }, { -12197, 10, -4 } }, y { { -38606, 10, -4 }, { 1213, 10, -3 }, { 24406, 10, -4 }, { -2304, 10, -4 }, { 25548, 10, -4 }, { -47004, 10, -4 }, { -45258, 10, -4 }, { -25078, 10, -4 }, { 22535, 10, -4 }, { -19288, 10, -4 }, { 13678, 10, -4 }, { 19475, 10, -4 }, { 8655, 10, -4 }, { -968, 10, -4 }, { -12388, 10, -4 }, { 26991, 10, -4 }, { 4648, 10, -4 }, { -6238, 10, -4 }, { -5937, 10, -4 }, { 30206, 10, -4 }, { 14676, 10, -4 }, { 359, 10, -2 }, { 4015, 10, -4 }, { -21638, 10, -4 }, { 5375, 10, -4 }, { 25995, 10, -4 }, { 511, 10, -4 }, { -21722, 10, -4 }, { -14833, 10, -4 }, { -9137, 10, -4 }, { 39435, 10, -4 }, { 20882, 10, -4 }, { 38447, 10, -4 }, { 28225, 10, -4 }, { 12557, 10, -4 }, { -57, 10, -3 }, { -6865, 10, -4 }, { -2619, 10, -3 }, { -16208, 10, -4 }, { -2918, 10, -3 }, { -28958, 10, -4 }, { -35921, 10, -4 }, { 24825, 10, -4 }, { 2932, 10, -4 }, { 5144, 10, -4 }, { 31857, 10, -4 }, { -644, 10, -4 }, { -11332, 10, -4 }, { -13703, 10, -4 }, { -13994, 10, -4 }, { 2594, 10, -3 }, { 38018, 10, -4 }, { 19991, 10, -4 }, { 46351, 10, -4 }, { 35554, 10, -4 }, { -1609, 10, -4 }, { 8859, 10, -4 }, { -30189, 10, -4 }, { -26027, 10, -4 }, { 1142, 10, -3 }, { -2721, 10, -4 }, { 621, 10, -4 }, { 18811, 10, -4 }, { 4057, 10, -4 }, { 9428, 10, -4 }, { -16377, 10, -4 }, { -27337, 10, -4 }, { -29123, 10, -4 }, { -6954, 10, -4 }, { -2205, 10, -3 }, { -17305, 10, -4 }, { 5897, 10, -4 }, { 43366, 10, -4 }, { 46915, 10, -4 }, { 2819, 10, -3 }, { 20005, 10, -4 }, { 10872, 10, -4 }, { 27549, 10, -4 }, { 36429, 10, -4 }, { 48149, 10, -4 }, { 1261, 10, -4 }, { 25733, 10, -4 }, { 10804, 10, -4 }, { 1676, 10, -3 }, { 1724, 10, -4 }, { -7134, 10, -4 }, { -223, 10, -4 }, { -9179, 10, -4 }, { -19455, 10, -4 }, { -35445, 10, -4 }, { -13654, 10, -4 }, { -25224, 10, -4 }, { -8028, 10, -4 }, { -39069, 10, -4 }, { -26067, 10, -4 }, { -29422, 10, -4 }, { -3506, 10, -3 }, { -19608, 10, -4 }, { -45674, 10, -4 }, { -29869, 10, -4 } }, z { { 14696, 10, -4 }, { -23052, 10, -4 }, { 695, 10, -3 }, { -25288, 10, -4 }, { 16172, 10, -4 }, { 21523, 10, -4 }, { 11459, 10, -4 }, { 20073, 10, -4 }, { -392, 10, -4 }, { -11325, 10, -4 }, { 541, 10, -4 }, { 5512, 10, -4 }, { 10067, 10, -4 }, { -1947, 10, -4 }, { 2034, 10, -4 }, { -2309, 10, -4 }, { -11673, 10, -4 }, { -8504, 10, -4 }, { 7539, 10, -4 }, { 15556, 10, -4 }, { 15863, 10, -4 }, { 9797, 10, -4 }, { 19006, 10, -4 }, { -9961, 10, -4 }, { 11314, 10, -4 }, { -4657, 10, -4 }, { -3525, 10, -4 }, { 12878, 10, -4 }, { -20784, 10, -4 }, { -14959, 10, -4 }, { -2567, 10, -4 }, { -18844, 10, -4 }, { -4254, 10, -4 }, { 5116, 10, -4 }, { 6421, 10, -4 }, { -1306, 10, -4 }, { -3361, 10, -4 }, { -13319, 10, -4 }, { -25175, 10, -4 }, { -427, 10, -3 }, { 105, 10, -4 }, { -115, 10, -3 }, { -2885, 10, -4 }, { 18178, 10, -4 }, { -9708, 10, -4 }, { -11077, 10, -4 }, { -14597, 10, -4 }, { -17876, 10, -4 }, { -1981, 10, -4 }, { 11803, 10, -4 }, { 25502, 10, -4 }, { 16581, 10, -4 }, { 25152, 10, -4 }, { 6764, 10, -4 }, { 1773, 10, -3 }, { 2783, 10, -3 }, { 21827, 10, -4 }, { -6235, 10, -4 }, { -14434, 10, -4 }, { 19843, 10, -4 }, { 15347, 10, -4 }, { 7085, 10, -4 }, { 2317, 10, -4 }, { 737, 10, -4 }, { -7715, 10, -4 }, { 21817, 10, -4 }, { 9046, 10, -4 }, { 16172, 10, -4 }, { -25756, 10, -4 }, { -28672, 10, -4 }, { -11414, 10, -4 }, { -30425, 10, -4 }, { 7485, 10, -4 }, { -9596, 10, -4 }, { 11136, 10, -4 }, { -2088, 10, -3 }, { -20534, 10, -4 }, { -26402, 10, -4 }, { -14663, 10, -4 }, { -1779, 10, -4 }, { -2141, 10, -3 }, { -9452, 10, -4 }, { 16474, 10, -4 }, { 7542, 10, -4 }, { -10821, 10, -4 }, { 4355, 10, -4 }, { -8654, 10, -4 }, { 6532, 10, -4 }, { -19385, 10, -4 }, { -18949, 10, -4 }, { -24331, 10, -4 }, { -31317, 10, -4 }, { -2962, 10, -3 }, { -8763, 10, -4 }, { -5798, 10, -4 }, { 6414, 10, -4 }, { 6467, 10, -4 }, { 5444, 10, -4 }, { -6006, 10, -4 }, { -7032, 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 "0001A49600000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1407835, 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 { 9154, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10190108 129 18334586716167790209", "10581848 31 18411986831929283069", "10815517 723 18408039611334919541", "10864689 126 17981324495702989965", "12128747 34 18271802453677952510", "12422481 6 17346592002101922469", "12788726 201 18335417954884295306", "13165053 182 17389694056786898844", "13383665 225 18335993077545115372", "13782708 43 18060132145915661813", "13811026 1 18273208716729472151", "13947930 73 17533509087126368499", "140371 6 18048309243891193673", "144659 178 18263078971526188773", "15001296 14 18335692854428957035", "15183329 4 17967245429608527423", "15351339 4 18335969875662212507", "15361156 5 18340770458918095126", "15406563 185 18343578547122620210", "15781502 409 18054516802719861022", "15927050 60 18124023543325795381", "16112460 7 18338229375834995795", "17627616 140 18118674432157586347", "18608769 82 18271805684263765172", "23516275 137 17758703060717427235", "3383291 50 18262517117496725835", "437795 70 18413392037854364699", "4435113 14 17988372485548626294", "5265222 85 18261967249327547804" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 81714, 10, -2 }, { 1713, 10, -2 }, { 597, 10, -2 }, { 207, 10, -2 }, { 176, 10, -2 }, { 186, 10, -2 }, { 48, 10, -2 }, { 442, 10, -2 }, { 571, 10, -2 }, { -758, 10, -2 }, { -216, 10, -2 }, { 136, 10, -2 }, { 92, 10, -2 }, { 73, 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 { 1663798, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4798, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 52, 147, 93, 43, 141, 133, 36, 82, 68, 161, 16, 156, 12, 91, 151, 58, 130, 42, 112, 143, 84, 135, 117, 104, 153, 87, 121, 106, 159, 79, 18, 90, 70, 115, 21, 138, 56, 137, 34, 122, 46, 57, 99, 24, 60, 125, 95, 116, 44, 123, 64, 152, 78, 15, 154, 85, 51, 111, 72, 132, 127, 124, 4, 101, 61, 157, 102, 86, 27, 62, 128, 134, 29, 81, 73, 148, 67, 45, 105, 155, 136, 108, 65, 97, 2, 49, 31, 5, 96, 53, 80, 25, 129, 47, 75, 92, 120, 114, 145, 63, 119, 7, 150, 71, 118, 74, 139, 50, 144, 10, 140, 160, 48, 32, 9, 77, 113, 88, 11, 13, 6, 158, 76, 41, 19, 89, 33, 55, 131, 69, 30, 83, 162, 54, 107, 38, 100, 40, 22, 110, 109, 126, 23, 1, 142, 146, 37, 35, 98, 8, 59, 94, 17, 28, 149, 66, 14, 26, 20, 103, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 1.34", "10 -1.01", "17 0.28", "2 -0.68", "21 0.28", "3 -0.68", "30 0.28", "33 0.06", "34 0.57", "35 0.3", "37 0.5", "38 0.5", "39 0.5", "4 -0.68", "40 0.5", "42 0.11", "5 -0.57", "6 -0.82", "7 -0.82", "72 0.4", "75 0.4", "8 -0.82", "81 0.4", "82 0.37", "9 -0.73" } }, { 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 { 152, 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 { "18", "1 10 cation", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 32 hydrophobe", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "4 1 6 7 8 anion", "5 11 12 16 20 22 rings", "6 11 12 13 14 17 18 rings", "6 13 14 15 19 21 23 rings", "6 15 19 24 27 29 30 rings" } } }, count { heavy-atom 42, atom-chiral 11, atom-chiral-def 11, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }