PC-Compounds ::= { { id { id cid 53384797 }, 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 { s, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 21, 22, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 19, 22, 14, 23, 7, 10, 12, 11, 14, 39, 18, 23, 46, 8, 11, 28, 9, 29, 30, 10, 31, 32, 33, 34, 35, 36, 13, 37, 38, 40, 41, 42, 15, 16, 17, 18, 43, 20, 44, 19, 20, 45, 22, 23, 24, 25, 26, 47, 27, 48, 27, 49, 50 }, order { single, single, double, 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, double, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 4, top 11, bottom 8, below 28, parity counterclockwise, 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 }, conformers { { x { { 3788, 10, -3 }, { -1966, 10, -3 }, { 51237, 10, -4 }, { -62897, 10, -4 }, { -27976, 10, -4 }, { 30073, 10, -4 }, { -48444, 10, -4 }, { -47714, 10, -4 }, { -60458, 10, -4 }, { -67897, 10, -4 }, { -4193, 10, -3 }, { -66155, 10, -4 }, { -81124, 10, -4 }, { -17609, 10, -4 }, { -4098, 10, -4 }, { 6761, 10, -4 }, { -1968, 10, -4 }, { 19921, 10, -4 }, { 22013, 10, -4 }, { 10997, 10, -4 }, { 48598, 10, -4 }, { 46868, 10, -4 }, { 4346, 10, -3 }, { 56049, 10, -4 }, { 52577, 10, -4 }, { 61618, 10, -4 }, { 59882, 10, -4 }, { -4338, 10, -3 }, { -47422, 10, -4 }, { -38806, 10, -4 }, { -5827, 10, -3 }, { -66392, 10, -4 }, { -78704, 10, -4 }, { -65432, 10, -4 }, { -468, 10, -2 }, { -42635, 10, -4 }, { -62447, 10, -4 }, { -61381, 10, -4 }, { -25856, 10, -4 }, { -85408, 10, -4 }, { -86316, 10, -4 }, { -83325, 10, -4 }, { 5054, 10, -4 }, { -10061, 10, -4 }, { 12373, 10, -4 }, { 26903, 10, -4 }, { 5755, 10, -3 }, { 51402, 10, -4 }, { 67324, 10, -4 }, { 6423, 10, -3 } }, y { { 9744, 10, -4 }, { -17088, 10, -4 }, { -25751, 10, -4 }, { 699, 10, -4 }, { -3138, 10, -4 }, { -17863, 10, -4 }, { 29, 10, -2 }, { 17544, 10, -4 }, { 23983, 10, -4 }, { 12795, 10, -4 }, { -6372, 10, -4 }, { -11279, 10, -4 }, { -12893, 10, -4 }, { -8776, 10, -4 }, { -4307, 10, -4 }, { -12699, 10, -4 }, { 8353, 10, -4 }, { -8463, 10, -4 }, { 4156, 10, -4 }, { 12515, 10, -4 }, { -3117, 10, -4 }, { 8864, 10, -4 }, { -1619, 10, -3 }, { -3243, 10, -4 }, { 20636, 10, -4 }, { 8523, 10, -4 }, { 20468, 10, -4 }, { 1946, 10, -4 }, { 18624, 10, -4 }, { 22461, 10, -4 }, { 32296, 10, -4 }, { 27921, 10, -4 }, { 14105, 10, -4 }, { 12943, 10, -4 }, { -5557, 10, -4 }, { -16822, 10, -4 }, { -2013, 10, -3 }, { -11204, 10, -4 }, { 3255, 10, -4 }, { -5352, 10, -4 }, { -12384, 10, -4 }, { -2268, 10, -3 }, { -22634, 10, -4 }, { 15355, 10, -4 }, { 22356, 10, -4 }, { -27527, 10, -4 }, { -12478, 10, -4 }, { 30099, 10, -4 }, { 8349, 10, -4 }, { 29652, 10, -4 } }, z { { -17838, 10, -4 }, { 5861, 10, -4 }, { 29, 10, -4 }, { 2918, 10, -4 }, { -10691, 10, -4 }, { -3385, 10, -4 }, { 1426, 10, -4 }, { -2949, 10, -4 }, { 2398, 10, -4 }, { 9498, 10, -4 }, { -8756, 10, -4 }, { 10562, 10, -4 }, { 12228, 10, -4 }, { -3163, 10, -4 }, { -6151, 10, -4 }, { -3677, 10, -4 }, { -1145, 10, -3 }, { -6209, 10, -4 }, { -11949, 10, -4 }, { -14449, 10, -4 }, { 4352, 10, -4 }, { -2606, 10, -4 }, { -3, 10, -2 }, { 16255, 10, -4 }, { 2459, 10, -4 }, { 21244, 10, -4 }, { 14342, 10, -4 }, { 11141, 10, -4 }, { -13861, 10, -4 }, { 1114, 10, -4 }, { 9178, 10, -4 }, { -5939, 10, -4 }, { 8354, 10, -4 }, { 20195, 10, -4 }, { -18542, 10, -4 }, { -5562, 10, -4 }, { 5274, 10, -4 }, { 20442, 10, -4 }, { -18276, 10, -4 }, { 18905, 10, -4 }, { 2596, 10, -4 }, { 16632, 10, -4 }, { 448, 10, -4 }, { -13296, 10, -4 }, { -18891, 10, -4 }, { -2959, 10, -4 }, { 21803, 10, -4 }, { -2782, 10, -4 }, { 30482, 10, -4 }, { 18175, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032E965D00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 80874, 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 { 45686, 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 { "10 15 18410857693933298417", "10533779 47 18202286862648680106", "10554248 39 16343418397545405716", "10693767 8 9006791886422249828", "11408170 132 11527679531674748883", "11456790 92 18341883079392506072", "12236239 1 18412548682908828431", "12422481 6 18187363181890403716", "125118 31 18202003188178832241", "12596602 18 18410576163253771779", "13073987 5 18409452471055057839", "13533116 47 18340488872625895942", "13668630 136 11025797587250798241", "13692114 37 17458348588858692699", "13782708 43 15285358435920387235", "14251764 18 17895197735237419581", "14347332 77 8502388731976324878", "14528608 73 11383830463244249519", "14849402 71 18263088871684593909", "14931854 50 11239724145235936304", "15082195 135 13973973125127711138", "15183329 4 18040437702587205343", "15352257 5 12829494740114104601", "15475509 35 15213287635169819544", "15840311 113 18271807865806354429", "190975 80 17749106729129989057", "1979834 28 18408886235510028454", "20281389 69 18202002114605358137", "20511986 3 18271514330350259143", "20567600 234 18413107290191468592", "20567600 247 12540687111757319496", "21033648 29 17987788743901111266", "21130935 74 18408889508138373627", "21136928 126 15026973868945953456", "21424621 283 16271381738080190275", "21521239 73 8574709104808608284", "21637258 2 14201392789832391895", "21641784 216 14476971072672141059", "21792934 111 18261106327849843317", "22122407 14 17632578305244168848", "22149856 69 18338533958347643233", "2303208 19 13840262602368138597", "23081809 10 17489575762684812423", "24771293 8 18199740513766611052", "29717793 49 7997973465992222150", "3383291 50 17748834046738019571", "34797466 226 17131841979238544709", "3663271 9 18410014325744417603", "3680242 22 17385997361044059834", "397830 11 18411138043697181691", "4093350 32 17846501413980612678", "4340502 62 18408322198544830434", "465052 167 13190337942501075538", "504579 68 10087649199635837979", "5104073 3 18335980891804524275", "59682541 52 9151180865498170952" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53282, 10, -2 }, { 2179, 10, -2 }, { 225, 10, -2 }, { 156, 10, -2 }, { 2615, 10, -2 }, { 15, 10, -2 }, { -26, 10, -2 }, { 357, 10, -2 }, { -1235, 10, -2 }, { -52, 10, -2 }, { -27, 10, -2 }, { -174, 10, -2 }, { 39, 10, -2 }, { 96, 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 { 1138084, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2961, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 56, 105, 66, 96, 35, 20, 34, 54, 67, 82, 72, 25, 87, 91, 10, 12, 84, 60, 55, 94, 17, 47, 8, 98, 80, 71, 32, 104, 7, 6, 93, 76, 78, 74, 40, 79, 51, 13, 73, 9, 62, 22, 59, 69, 63, 33, 53, 92, 52, 81, 83, 49, 58, 23, 106, 86, 48, 15, 43, 19, 24, 97, 103, 88, 85, 108, 26, 16, 30, 28, 4, 2, 68, 65, 75, 99, 89, 27, 70, 21, 107, 1, 5, 50, 46, 57, 11, 90, 64, 101, 38, 44, 102, 77, 41, 42, 18, 61, 37, 31, 45, 95, 39, 29, 36, 100, 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 { "33", "1 -0.2", "10 0.27", "11 0.3", "12 0.27", "14 0.54", "15 0.09", "16 -0.15", "17 -0.15", "18 0.12", "19 0.1", "2 -0.57", "20 -0.15", "21 0.09", "22 0.1", "23 0.54", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.57", "39 0.37", "4 -0.81", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "6 -0.55", "7 0.27" } }, { 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 { 64, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 donor", "5 4 7 8 9 10 rings", "6 15 16 17 18 19 20 rings", "6 21 22 24 25 26 27 rings", "7 1 6 18 19 21 22 23 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }