PC-Compound ::= { id { id cid 9585318 }, 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 }, element { o, o, o, o, o, o, o, o, 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, 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 }, charge { { aid 2, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 12, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 26, 26, 26, 28, 28, 29, 30, 30, 30, 31, 32, 32, 33, 34, 34, 35, 35, 36, 36, 38, 38, 39, 39, 40, 40, 41, 42 }, aid2 { 25, 26, 9, 9, 27, 28, 34, 29, 34, 37, 38, 37, 23, 11, 27, 65, 35, 14, 15, 16, 17, 14, 18, 19, 20, 43, 44, 21, 22, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 23, 60, 24, 61, 25, 25, 62, 27, 63, 64, 29, 31, 32, 31, 33, 37, 66, 33, 67, 68, 69, 70, 36, 71, 39, 40, 41, 42, 41, 72, 42, 73, 74, 75 }, order { single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, 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, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single } }, stereo { planar { left 11, ltop -1, lbottom 10, right 35, rtop 71, rbottom 36, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { -42176, 10, -4 }, { -55101, 10, -4 }, { -47799, 10, -4 }, { -16875, 10, -4 }, { 111132, 10, -4 }, { 127594, 10, -4 }, { 66201, 10, -4 }, { 70177, 10, -4 }, { -54384, 10, -4 }, { -9483, 10, -4 }, { 3316, 10, -4 }, { -95858, 10, -4 }, { -89329, 10, -4 }, { -97404, 10, -4 }, { -81321, 10, -4 }, { -102429, 10, -4 }, { -104134, 10, -4 }, { -74117, 10, -4 }, { -9355, 10, -3 }, { -92833, 10, -4 }, { -7442, 10, -3 }, { -75068, 10, -4 }, { -61269, 10, -4 }, { -61917, 10, -4 }, { -55017, 10, -4 }, { -32702, 10, -4 }, { -19005, 10, -4 }, { 105621, 10, -4 }, { 115022, 10, -4 }, { 88458, 10, -4 }, { 92235, 10, -4 }, { 111556, 10, -4 }, { 98064, 10, -4 }, { 125055, 10, -4 }, { 1142, 10, -3 }, { 25774, 10, -4 }, { 74175, 10, -4 }, { 52947, 10, -4 }, { 34146, 10, -4 }, { 3099, 10, -3 }, { 47732, 10, -4 }, { 44577, 10, -4 }, { -108088, 10, -4 }, { -9517, 10, -3 }, { -10323, 10, -3 }, { -96996, 10, -4 }, { -112625, 10, -4 }, { -103192, 10, -4 }, { -101048, 10, -4 }, { -114785, 10, -4 }, { -70528, 10, -4 }, { -69029, 10, -4 }, { -70741, 10, -4 }, { -89177, 10, -4 }, { -104442, 10, -4 }, { -90065, 10, -4 }, { -89927, 10, -4 }, { -103596, 10, -4 }, { -87668, 10, -4 }, { -7915, 10, -3 }, { -79965, 10, -4 }, { -57209, 10, -4 }, { -3232, 10, -3 }, { -3536, 10, -3 }, { -11696, 10, -4 }, { 8519, 10, -3 }, { 118994, 10, -4 }, { 95156, 10, -4 }, { 128459, 10, -4 }, { 130823, 10, -4 }, { 7951, 10, -4 }, { 30223, 10, -4 }, { 24707, 10, -4 }, { 54197, 10, -4 }, { 48578, 10, -4 } }, y { { -1864, 10, -3 }, { -24624, 10, -4 }, { -3935, 10, -4 }, { -19847, 10, -4 }, { 17435, 10, -4 }, { 2765, 10, -4 }, { 5484, 10, -4 }, { -12152, 10, -4 }, { -1343, 10, -3 }, { -467, 10, -3 }, { -5181, 10, -4 }, { 343, 10, -4 }, { 26819, 10, -4 }, { 14042, 10, -4 }, { -48, 10, -2 }, { 1088, 10, -4 }, { -10165, 10, -4 }, { 24908, 10, -4 }, { 32152, 10, -4 }, { 37853, 10, -4 }, { -6797, 10, -4 }, { -7442, 10, -4 }, { -11438, 10, -4 }, { -12082, 10, -4 }, { -1408, 10, -3 }, { -10571, 10, -4 }, { -12381, 10, -4 }, { 8497, 10, -4 }, { 12, 10, -3 }, { -2322, 10, -4 }, { 7527, 10, -4 }, { -9687, 10, -4 }, { -1088, 10, -3 }, { 13741, 10, -4 }, { 2388, 10, -4 }, { 3189, 10, -4 }, { -377, 10, -3 }, { 4721, 10, -4 }, { 11494, 10, -4 }, { -4349, 10, -4 }, { 12261, 10, -4 }, { -3584, 10, -4 }, { 16683, 10, -4 }, { 12207, 10, -4 }, { -8855, 10, -4 }, { 7396, 10, -4 }, { 5065, 10, -4 }, { -20161, 10, -4 }, { -10919, 10, -4 }, { -7554, 10, -4 }, { 18794, 10, -4 }, { 34575, 10, -4 }, { 20639, 10, -4 }, { 26293, 10, -4 }, { 3218, 10, -3 }, { 42446, 10, -4 }, { 34859, 10, -4 }, { 39926, 10, -4 }, { 47254, 10, -4 }, { -4716, 10, -4 }, { -6104, 10, -4 }, { -14184, 10, -4 }, { -1371, 10, -3 }, { 62, 10, -4 }, { 1374, 10, -4 }, { 14352, 10, -4 }, { -16263, 10, -4 }, { -18555, 10, -4 }, { 10915, 10, -4 }, { 22437, 10, -4 }, { 8628, 10, -4 }, { 17429, 10, -4 }, { -10898, 10, -4 }, { 18758, 10, -4 }, { -9474, 10, -4 } }, z { { -3133, 10, -4 }, { 27416, 10, -4 }, { 26681, 10, -4 }, { 5578, 10, -4 }, { 17716, 10, -4 }, { 7992, 10, -4 }, { -318, 10, -4 }, { -15033, 10, -4 }, { 21817, 10, -4 }, { -10354, 10, -4 }, { -6015, 10, -4 }, { -1953, 10, -4 }, { 1566, 10, -4 }, { 5597, 10, -4 }, { -2195, 10, -4 }, { -15897, 10, -4 }, { 6007, 10, -4 }, { 18, 10, -2 }, { -12264, 10, -4 }, { 11855, 10, -4 }, { 9762, 10, -4 }, { -14381, 10, -4 }, { 9533, 10, -4 }, { -14611, 10, -4 }, { -2654, 10, -4 }, { -1009, 10, -3 }, { -394, 10, -3 }, { 9057, 10, -4 }, { 3505, 10, -4 }, { -3305, 10, -4 }, { 5853, 10, -4 }, { -556, 10, -3 }, { -8978, 10, -4 }, { 16995, 10, -4 }, { -12675, 10, -4 }, { -9442, 10, -4 }, { -7093, 10, -4 }, { -3318, 10, -4 }, { -16894, 10, -4 }, { 1072, 10, -4 }, { -13832, 10, -4 }, { 4133, 10, -4 }, { 5477, 10, -4 }, { 16213, 10, -4 }, { -20471, 10, -4 }, { -2294, 10, -3 }, { -15203, 10, -4 }, { 1586, 10, -4 }, { 16492, 10, -4 }, { 6021, 10, -4 }, { -6493, 10, -4 }, { 742, 10, -4 }, { 11292, 10, -4 }, { -20382, 10, -4 }, { -13406, 10, -4 }, { -1374, 10, -3 }, { 21991, 10, -4 }, { 11929, 10, -4 }, { 9595, 10, -4 }, { 19327, 10, -4 }, { -23958, 10, -4 }, { -24176, 10, -4 }, { -20578, 10, -4 }, { -9503, 10, -4 }, { -18209, 10, -4 }, { 10474, 10, -4 }, { -9913, 10, -4 }, { -16109, 10, -4 }, { 27023, 10, -4 }, { 13641, 10, -4 }, { -21124, 10, -4 }, { -25111, 10, -4 }, { 7048, 10, -4 }, { -19669, 10, -4 }, { 12342, 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 "009242A600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1540653, 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 { 81452, 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 { "10162869 55 13326851137104801790", "10580692 12 18410012118173802327", "10674148 151 18408321094453054729", "11061554 47 18342735204381925373", "11410812 94 18060701659454824377", "11477941 20 14692574287564091459", "12013929 94 10809346637517321357", "12559415 90 17989204828820169216", "12664476 115 15554731070537262131", "13553643 46 17918278666597010264", "13740195 50 18273214188512876544", "14344974 52 9079110060726403150", "15061470 23 17632292398420136728", "15065858 18 17989207058230274686", "15289351 153 18335139796006854941", "16728433 110 15285358453875639524", "20105231 36 14707208837566467930", "20580484 106 18408318895503671547", "21026386 80 16343707599627445357", "21362267 313 18271521993479581722", "232437 2 13840260395351014710", "3092352 35 14273453686663377011", "335507 130 14418135123106627671", "4353968 344 13254796824775797299", "44280117 145 12247680462227857387", "44389302 135 17167855371460285610", "6126387 218 18343864420266784166", "6201320 215 18271246007334223937", "636775 8 8214141859213717501", "6673363 416 12391518576999140067", "9937071 3 17967813848025812282" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 80244, 10, -2 }, { 5939, 10, -2 }, { 248, 10, -2 }, { 179, 10, -2 }, { 9872, 10, -2 }, { 221, 10, -2 }, { 75, 10, -2 }, { 2227, 10, -2 }, { 1172, 10, -2 }, { -827, 10, -2 }, { 51, 10, -2 }, { -151, 10, -2 }, { -23, 10, -2 }, { 282, 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 { 172264, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4416, 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, 78, 10, 24, 37, 97, 88, 18, 71, 66, 99, 15, 90, 17, 39, 93, 83, 40, 64, 89, 61, 103, 62, 27, 63, 28, 26, 34, 16, 51, 75, 43, 82, 80, 53, 69, 104, 95, 21, 67, 77, 2, 94, 65, 55, 45, 22, 44, 30, 14, 92, 13, 52, 49, 19, 35, 108, 6, 56, 84, 11, 50, 81, 4, 101, 74, 59, 38, 60, 105, 54, 58, 9, 25, 100, 72, 73, 31, 79, 96, 91, 7, 107, 46, 85, 23, 20, 86, 106, 5, 48, 29, 36, 70, 33, 12, 3, 32, 68, 102, 8, 41, 76, 42, 87, 98, 57, 47 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "47", "1 -0.36", "10 -0.37", "11 -0.51", "12 0.14", "15 -0.14", "2 -0.52", "21 -0.15", "22 -0.15", "23 0.13", "24 -0.15", "25 0.08", "26 0.34", "27 0.57", "28 0.08", "29 0.08", "3 -0.52", "30 0.09", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.56", "35 0.3", "36 0.09", "37 0.63", "38 0.08", "39 -0.15", "4 -0.57", "40 -0.15", "41 -0.15", "42 -0.15", "5 -0.36", "6 -0.36", "60 0.15", "61 0.15", "62 0.15", "65 0.37", "66 0.15", "67 0.15", "68 0.15", "7 -0.23", "71 0.06", "72 0.15", "73 0.15", "74 0.15", "75 0.15", "8 -0.57", "9 0.91" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 136, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "16", "1 1 acceptor", "1 10 donor", "1 11 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 acceptor", "3 12 16 17 hydrophobe", "4 13 18 19 20 hydrophobe", "5 5 6 28 29 34 rings", "6 15 21 22 23 24 25 rings", "6 28 29 30 31 32 33 rings", "6 36 38 39 40 41 42 rings" } } }, count { heavy-atom 42, 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 2 } }