PC-Compounds ::= { { id { id cid 44224069 }, 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 }, element { f, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 17, 18, 18, 19, 19, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 21, 16, 26, 49, 32, 50, 10, 17, 37, 16, 18, 38, 19, 20, 39, 17, 20, 20, 27, 12, 13, 14, 15, 16, 14, 33, 15, 34, 35, 36, 21, 22, 23, 24, 25, 27, 26, 40, 28, 41, 29, 42, 30, 43, 31, 44, 31, 45, 32, 46, 32, 47, 48 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single } }, 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 }, conformers { { x { { -54995, 10, -4 }, { 34624, 10, -4 }, { 6655, 10, -3 }, { 6047, 10, -4 }, { -28531, 10, -4 }, { 33145, 10, -4 }, { -42414, 10, -4 }, { -35295, 10, -4 }, { -58753, 10, -4 }, { -14461, 10, -4 }, { 13371, 10, -4 }, { -6817, 10, -4 }, { -819, 10, -3 }, { 7098, 10, -4 }, { 5726, 10, -4 }, { 2788, 10, -3 }, { -38744, 10, -4 }, { 46727, 10, -4 }, { -30147, 10, -4 }, { -45648, 10, -4 }, { -51795, 10, -4 }, { 49989, 10, -4 }, { 56837, 10, -4 }, { -29171, 10, -4 }, { -1896, 10, -3 }, { 63361, 10, -4 }, { -61481, 10, -4 }, { 70208, 10, -4 }, { -1701, 10, -3 }, { -6798, 10, -4 }, { 73471, 10, -4 }, { -5822, 10, -4 }, { -11577, 10, -4 }, { -13751, 10, -4 }, { 12857, 10, -4 }, { 10155, 10, -4 }, { -31861, 10, -4 }, { 26664, 10, -4 }, { -50559, 10, -4 }, { 42112, 10, -4 }, { 55109, 10, -4 }, { -37812, 10, -4 }, { -19376, 10, -4 }, { -72022, 10, -4 }, { 78091, 10, -4 }, { -1631, 10, -3 }, { 1823, 10, -4 }, { 83906, 10, -4 }, { 58348, 10, -4 }, { 12689, 10, -4 } }, y { { -3276, 10, -3 }, { -31624, 10, -4 }, { 2655, 10, -3 }, { 47279, 10, -4 }, { -25004, 10, -4 }, { -8217, 10, -4 }, { 20079, 10, -4 }, { -2269, 10, -4 }, { 325, 10, -3 }, { -24063, 10, -4 }, { -22182, 10, -4 }, { -34213, 10, -4 }, { -12973, 10, -4 }, { -33271, 10, -4 }, { -12033, 10, -4 }, { -21209, 10, -4 }, { -15306, 10, -4 }, { -42, 10, -2 }, { 26972, 10, -4 }, { 6342, 10, -4 }, { -19784, 10, -4 }, { 9359, 10, -4 }, { -13795, 10, -4 }, { 39693, 10, -4 }, { 21077, 10, -4 }, { 13322, 10, -4 }, { -9957, 10, -4 }, { -9831, 10, -4 }, { 46517, 10, -4 }, { 27902, 10, -4 }, { 3727, 10, -4 }, { 40621, 10, -4 }, { -42899, 10, -4 }, { -5124, 10, -4 }, { -41267, 10, -4 }, { -3449, 10, -4 }, { -34274, 10, -4 }, { -391, 10, -4 }, { 26026, 10, -4 }, { 16847, 10, -4 }, { -24458, 10, -4 }, { 44392, 10, -4 }, { 11423, 10, -4 }, { -12514, 10, -4 }, { -17293, 10, -4 }, { 56421, 10, -4 }, { 23239, 10, -4 }, { 6751, 10, -4 }, { 31765, 10, -4 }, { 41721, 10, -4 } }, z { { -105, 10, -3 }, { 84, 10, -4 }, { -843, 10, -4 }, { 1646, 10, -4 }, { -713, 10, -4 }, { -655, 10, -4 }, { 655, 10, -4 }, { -26, 10, -4 }, { 61, 10, -4 }, { -632, 10, -4 }, { -477, 10, -4 }, { 5126, 10, -4 }, { -6311, 10, -4 }, { 5203, 10, -4 }, { -6233, 10, -4 }, { -405, 10, -4 }, { -448, 10, -4 }, { -418, 10, -4 }, { 917, 10, -4 }, { 206, 10, -4 }, { -634, 10, -4 }, { -749, 10, -4 }, { 135, 10, -4 }, { -4722, 10, -4 }, { 6806, 10, -4 }, { -528, 10, -4 }, { -362, 10, -4 }, { 355, 10, -4 }, { -4476, 10, -4 }, { 7053, 10, -4 }, { 22, 10, -4 }, { 1411, 10, -4 }, { 9604, 10, -4 }, { -11329, 10, -4 }, { 9789, 10, -4 }, { -11198, 10, -4 }, { 1837, 10, -4 }, { -576, 10, -4 }, { -552, 10, -4 }, { -1182, 10, -4 }, { 418, 10, -4 }, { -935, 10, -3 }, { 11733, 10, -4 }, { -481, 10, -4 }, { 786, 10, -4 }, { -8889, 10, -4 }, { 11749, 10, -4 }, { 198, 10, -4 }, { -1209, 10, -4 }, { 6071, 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 "02A2CE4500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1174933, 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 { 55824, 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 { "10050765 1 18194682567105715078", "100830 39 18338234865356801830", "10087517 78 18412824685554125303", "10670039 82 18411695461727542146", "10951579 204 18195265343160107236", "11973864 220 17827092994058600900", "12107183 9 18046335346332655882", "12788726 201 18334851706152982458", "12857493 111 17689152739406607786", "13561361 72 18339911693488229360", "14028597 1 17749935710001654578", "14394314 77 18339648837395330009", "14765038 42 17986689077712769041", "14790565 3 18337391518195208826", "15320467 1 18338517559909656288", "15347590 135 18040727978142557339", "15400415 2 17546164100284136028", "15419008 145 18262505998115598402", "15961568 22 18412829079247445702", "16067690 210 18040713645551308008", "16992787 43 18194395595008858805", "17899979 19 18408323294236335637", "18336668 15 18186524323754657037", "18608769 82 18341890801311264586", "19611394 137 18043542822325214467", "20721686 56 18265895937516973609", "20771845 165 18201169766997682710", "21344244 246 17764857388756336863", "23516275 100 18339921645012434452", "24771293 8 18130514025427130441", "373842 8 18337112392570676052", "392239 28 18411427184889874385", "4197921 191 18259705601981449614", "469060 322 18339654381474909937", "5047190 69 18342449353672076720", "550186 72 18409730638327604949", "5776283 40 18196094568012009464", "6036956 94 18263928743838804373", "6201320 215 18200021847446530224", "6608658 132 18342443859897488207", "9961470 85 17909258423368179305" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60876, 10, -2 }, { 17, 10, 0 }, { 638, 10, -2 }, { 69, 10, -2 }, { 2164, 10, -2 }, { 598, 10, -2 }, { 1, 10, -2 }, { -96, 10, -2 }, { -45, 10, -2 }, { -451, 10, -2 }, { 15, 10, -2 }, { -6, 10, -2 }, { 5, 10, -2 }, { -6, 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 { 1338444, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3249, 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 { 1, 103, 38, 82, 21, 32, 29, 117, 80, 97, 127, 17, 19, 104, 58, 56, 84, 132, 112, 85, 3, 72, 42, 36, 100, 125, 10, 55, 130, 79, 87, 70, 33, 16, 63, 49, 120, 126, 73, 94, 133, 57, 101, 50, 59, 53, 2, 69, 11, 75, 68, 86, 91, 65, 60, 108, 64, 46, 43, 93, 6, 7, 54, 22, 67, 92, 105, 77, 51, 35, 123, 90, 27, 24, 106, 18, 45, 99, 83, 76, 78, 114, 96, 26, 74, 110, 61, 30, 9, 5, 113, 121, 25, 37, 41, 28, 23, 122, 119, 8, 44, 89, 109, 40, 12, 129, 124, 71, 4, 20, 34, 52, 134, 107, 95, 48, 39, 131, 13, 66, 128, 116, 115, 118, 31, 102, 14, 111, 15, 62, 47, 81, 88, 98 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "50", "1 -0.19", "10 0.1", "11 0.09", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.54", "17 0.41", "18 0.12", "19 0.1", "2 -0.57", "20 0.72", "21 0.19", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 0.16", "28 -0.15", "29 -0.15", "3 -0.53", "30 -0.15", "31 -0.15", "32 0.08", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.4", "38 0.37", "39 0.4", "4 -0.53", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.45", "5 -0.6", "50 0.45", "6 -0.55", "7 -0.6", "8 -0.62", "9 -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 { 7, 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 { "11", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 donor", "1 6 donor", "1 7 donor", "4 7 8 9 20 cation", "6 10 11 12 13 14 15 rings", "6 18 22 23 26 28 31 rings", "6 19 24 25 29 30 32 rings", "6 8 9 17 20 21 27 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 532 } } }