PC-Compounds ::= { { id { id cid 22200188 }, 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 }, element { s, 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, 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, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 20, 21, 21, 24, 26, 27, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 19, 22, 23, 24, 25, 30, 26, 29, 25, 10, 11, 20, 14, 15, 24, 22, 23, 49, 14, 31, 32, 15, 33, 34, 13, 16, 39, 40, 19, 21, 35, 36, 37, 38, 17, 41, 42, 18, 43, 44, 19, 45, 46, 23, 47, 48, 22, 25, 26, 27, 28, 50, 29, 51, 52, 53, 54, 55 }, order { single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, 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, double, single, single, double, single, single, double, single, 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, 51, 52, 53, 54, 55 }, conformers { { x { { 33628, 10, -4 }, { 6805, 10, -4 }, { -54886, 10, -4 }, { 3066, 10, -3 }, { -71499, 10, -4 }, { 52533, 10, -4 }, { -17261, 10, -4 }, { -42945, 10, -4 }, { 17888, 10, -4 }, { -29301, 10, -4 }, { -1861, 10, -3 }, { 67558, 10, -4 }, { 53565, 10, -4 }, { -418, 10, -2 }, { -30792, 10, -4 }, { 75986, 10, -4 }, { 74007, 10, -4 }, { 59387, 10, -4 }, { 50084, 10, -4 }, { -5371, 10, -4 }, { 42363, 10, -4 }, { 30901, 10, -4 }, { 7001, 10, -4 }, { -54587, 10, -4 }, { 42596, 10, -4 }, { -66576, 10, -4 }, { -74331, 10, -4 }, { -84682, 10, -4 }, { -82517, 10, -4 }, { 30196, 10, -4 }, { -28362, 10, -4 }, { -30566, 10, -4 }, { -19594, 10, -4 }, { -975, 10, -3 }, { -41354, 10, -4 }, { -50506, 10, -4 }, { -29484, 10, -4 }, { -31889, 10, -4 }, { 67546, 10, -4 }, { 72205, 10, -4 }, { 73178, 10, -4 }, { 86567, 10, -4 }, { 80485, 10, -4 }, { 77077, 10, -4 }, { 57249, 10, -4 }, { 57905, 10, -4 }, { -4726, 10, -4 }, { -5541, 10, -4 }, { 16557, 10, -4 }, { -72746, 10, -4 }, { -92715, 10, -4 }, { -87626, 10, -4 }, { 37456, 10, -4 }, { 32124, 10, -4 }, { 20166, 10, -4 } }, y { { 17093, 10, -4 }, { 16435, 10, -4 }, { 4515, 10, -4 }, { -26951, 10, -4 }, { 8536, 10, -4 }, { -28175, 10, -4 }, { 3094, 10, -4 }, { 6243, 10, -4 }, { -4048, 10, -4 }, { -2378, 10, -4 }, { 2685, 10, -4 }, { -2643, 10, -4 }, { 1647, 10, -4 }, { 5428, 10, -4 }, { 10732, 10, -4 }, { 8985, 10, -4 }, { 2178, 10, -3 }, { 26516, 10, -4 }, { 14954, 10, -4 }, { -4272, 10, -4 }, { -6906, 10, -4 }, { 186, 10, -4 }, { 4183, 10, -4 }, { 365, 10, -3 }, { -21312, 10, -4 }, { -21, 10, -3 }, { -1156, 10, -3 }, { -9667, 10, -4 }, { 2706, 10, -4 }, { -41245, 10, -4 }, { -1786, 10, -4 }, { -12966, 10, -4 }, { -7676, 10, -4 }, { 6959, 10, -4 }, { 15715, 10, -4 }, { 612, 10, -4 }, { 21351, 10, -4 }, { 9993, 10, -4 }, { -10776, 10, -4 }, { -6469, 10, -4 }, { 10979, 10, -4 }, { 6135, 10, -4 }, { 2975, 10, -3 }, { 19856, 10, -4 }, { 31187, 10, -4 }, { 34124, 10, -4 }, { -1409, 10, -3 }, { -5965, 10, -4 }, { -14128, 10, -4 }, { -20145, 10, -4 }, { -1647, 10, -3 }, { 849, 10, -3 }, { -44869, 10, -4 }, { -45604, 10, -4 }, { -44149, 10, -4 } }, z { { 3711, 10, -4 }, { 9842, 10, -4 }, { -24528, 10, -4 }, { -369, 10, -3 }, { 4289, 10, -4 }, { 3067, 10, -4 }, { 7567, 10, -4 }, { -4772, 10, -4 }, { 6518, 10, -4 }, { 13977, 10, -4 }, { -7065, 10, -4 }, { -4588, 10, -4 }, { -143, 10, -3 }, { 9842, 10, -4 }, { -11562, 10, -4 }, { -10058, 10, -4 }, { -1798, 10, -4 }, { -2027, 10, -4 }, { -79, 10, -4 }, { 11834, 10, -4 }, { 811, 10, -4 }, { 3693, 10, -4 }, { 9309, 10, -4 }, { -1224, 10, -3 }, { 269, 10, -4 }, { -4872, 10, -4 }, { -5367, 10, -4 }, { 4097, 10, -4 }, { 97, 10, -2 }, { -4448, 10, -4 }, { 24887, 10, -4 }, { 11345, 10, -4 }, { -10576, 10, -4 }, { -11903, 10, -4 }, { 13618, 10, -4 }, { 14331, 10, -4 }, { -9138, 10, -4 }, { -22428, 10, -4 }, { -11932, 10, -4 }, { 4584, 10, -4 }, { -20479, 10, -4 }, { -10079, 10, -4 }, { -5622, 10, -4 }, { 8563, 10, -4 }, { -1172, 10, -3 }, { 5719, 10, -4 }, { 699, 10, -3 }, { 2268, 10, -3 }, { 652, 10, -3 }, { -11738, 10, -4 }, { 6531, 10, -4 }, { 17258, 10, -4 }, { -11784, 10, -4 }, { 5398, 10, -4 }, { -7682, 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 "0152BF7C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 60948, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50804, 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 { "10299344 5 18060138752197348373", "10411042 1 17977667512447128066", "10595046 47 18343304725693111233", "10677351 14 18335697227080405663", "11135609 187 18341892991602018137", "11181472 205 17844821300025936553", "11719270 70 18411414008795529738", "11828532 37 16154003424899713584", "12082328 90 18413108351744807141", "12730499 353 18407755937450867434", "13533116 47 18273493451027087387", "13782708 43 17896314719198922163", "13835254 42 18114740426408284540", "13885169 127 11743852352332195435", "14118638 360 18410012104698167017", "14150023 79 18187363225557754490", "14251764 18 17918276458951651065", "14512766 119 17242156960982146245", "14675020 138 18200294607824003130", "14856354 85 17775281712659608597", "15131766 46 8068582977431735187", "15183329 4 18413106156451893321", "15328684 2 17273988951844920011", "15328829 1 17346602980270224945", "15348495 7 10447632626415961749", "15352257 5 18412543224232767983", "15419008 145 8718564786866316278", "1577012 14 18272939284872922753", "18335252 98 18334860545686086187", "18608769 82 18261110828975432931", "20157964 124 18408886235504402530", "21150785 3 18343585161308718121", "220451 1 17846491543950113263", "22224240 67 10737281359430012032", "22956985 138 16269138613936706142", "23424782 7 18113902688994607995", "23516275 137 17631193942907183495", "23522609 53 17773899582924655577", "24771750 20 17679878281527332677", "255183 451 17913782618118309798", "2747138 104 17168154425532487561", "3004659 81 16343701058017576665", "3383291 50 16732990838677451049", "34797466 226 17749113292051131013", "4073 2 18260833755823476715", "4098825 35 18338797815015330857", "4149490 64 18260265248752268698", "46194498 28 18336257930248946846", "504579 68 17917999386084212872", "6394761 36 12463576183773782453" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57695, 10, -2 }, { 2655, 10, -2 }, { 268, 10, -2 }, { 124, 10, -2 }, { 2815, 10, -2 }, { 293, 10, -2 }, { -29, 10, -2 }, { -401, 10, -2 }, { -403, 10, -2 }, { -665, 10, -2 }, { -29, 10, -2 }, { 181, 10, -2 }, { -2, 10, -1 }, { 9, 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 { 1220132, 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, 91, 109, 118, 135, 29, 107, 136, 84, 73, 80, 105, 121, 20, 115, 106, 111, 10, 93, 26, 70, 99, 79, 37, 58, 112, 120, 46, 140, 102, 53, 77, 69, 82, 76, 36, 149, 86, 22, 117, 101, 98, 47, 87, 78, 56, 85, 25, 134, 114, 142, 60, 17, 45, 8, 116, 94, 104, 132, 113, 143, 129, 67, 122, 4, 127, 97, 137, 128, 33, 16, 108, 38, 92, 133, 32, 23, 48, 59, 103, 55, 12, 19, 138, 100, 66, 125, 44, 42, 90, 54, 14, 9, 145, 5, 110, 7, 141, 139, 40, 148, 89, 52, 88, 68, 13, 15, 27, 34, 83, 6, 144, 65, 72, 11, 18, 21, 50, 150, 147, 119, 64, 35, 123, 41, 130, 43, 146, 126, 75, 62, 51, 49, 30, 96, 61, 124, 24, 71, 39, 57, 3, 74, 63, 31, 95, 131, 28, 81, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.08", "10 0.27", "11 0.27", "12 0.18", "13 -0.18", "14 0.3", "15 0.3", "18 0.18", "19 -0.14", "2 -0.57", "20 0.33", "21 -0.09", "22 0.1", "23 0.57", "24 0.71", "25 0.81", "26 0.05", "27 -0.15", "28 -0.15", "29 -0.01", "3 -0.57", "30 0.28", "4 -0.43", "49 0.37", "5 -0.28", "50 0.15", "51 0.15", "52 0.15", "6 -0.57", "7 -0.81", "8 -0.66", "9 -0.49" } }, { 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 { 1, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 9 donor", "5 1 13 19 21 22 rings", "5 5 26 27 28 29 rings", "6 12 13 16 17 18 19 rings", "6 7 8 10 11 14 15 rings" } } }, count { heavy-atom 30, 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 4 } } }