53029017 -OEChem-04162414013D 54 57 0 0 0 0 0 0 0999 V2000 0.4665 -2.1886 -0.0238 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4558 -1.1120 -1.0658 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8409 -1.7010 0.3658 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3083 -0.0140 0.2961 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3364 1.4917 0.1157 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8424 -0.5794 0.7543 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1798 1.4067 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6329 -0.4695 -1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4720 -0.4942 1.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5585 -0.9764 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6401 0.3415 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0634 2.0677 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0128 -0.1974 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3554 2.1889 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6286 -0.7714 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0772 3.4606 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3159 3.5666 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0973 4.2035 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2172 -1.5753 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0948 0.6753 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1440 -0.7361 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2719 -0.5040 1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5036 -2.0806 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3812 0.1701 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -1.2077 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2908 -1.1270 -1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5466 -0.6629 0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1446 -0.0833 2.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5655 -1.2858 -1.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6933 -1.0537 -0.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9012 -0.7525 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1851 0.1423 -1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0940 -1.3147 -1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2279 -1.4401 1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7302 0.2210 1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3442 1.7557 0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0281 3.9820 -0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2396 4.1359 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 5.2752 -0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7984 -0.2993 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3957 -2.2825 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9587 1.7519 -0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6564 -3.1546 0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1762 0.9036 0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4726 -1.3264 -1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4363 -0.4863 1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1240 0.0583 2.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6108 0.8700 2.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6157 -0.8464 3.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6814 -1.5901 -2.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6857 -1.1773 -1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0196 -0.1726 -0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7790 -0.1125 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8276 -1.3185 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 15 2 0 0 0 0 3 25 1 0 0 0 0 3 31 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 15 1 0 0 0 0 6 21 1 0 0 0 0 6 40 1 0 0 0 0 7 12 1 0 0 0 0 7 14 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 15 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 11 13 1 0 0 0 0 12 16 2 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 23 1 0 0 0 0 19 41 1 0 0 0 0 20 24 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 26 2 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 26 29 1 0 0 0 0 26 45 1 0 0 0 0 27 30 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 53029017 > 0.8 > 1 96 109 84 57 103 69 15 27 95 73 59 92 83 24 98 28 102 111 39 104 79 93 106 66 37 58 61 40 51 12 91 88 108 30 110 86 42 100 23 55 82 63 97 101 6 43 105 49 41 62 64 53 77 67 85 94 72 112 11 78 56 17 45 107 32 76 14 48 7 20 4 89 18 2 33 16 52 74 90 75 25 46 31 3 44 5 38 81 87 99 47 34 50 70 68 35 29 9 21 22 26 60 19 80 65 8 10 54 71 36 13 > 44 1 -0.57 10 0.57 11 0.3 12 0.18 13 0.09 14 -0.15 15 0.57 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.12 22 -0.14 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.14 29 -0.15 3 -0.36 30 -0.15 31 0.28 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.48 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.63 50 0.15 51 0.15 6 -0.55 7 0.12 8 0.12 9 0.36 > 6.4 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 6 13 19 20 23 24 25 rings 6 21 22 26 27 29 30 rings 6 7 12 14 16 17 18 rings 7 4 5 7 8 10 11 12 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0329289900000001 > 127.3092 > 45.686 > 10 15 12679463083857542150 10050765 1 18050004390236752070 10076449 9 18408323285524731124 102385 1 17761775061519087818 10411042 1 18410011035372746340 10670039 82 16370714912704494367 10674148 151 13479131311619217310 11297750 10 18337659871994582976 11410812 94 16298656189032138860 12166972 35 18202001070991901617 12202916 173 18410011035304499346 12236239 1 17775288287674588223 12645989 146 18338795719503476167 12760667 363 18408887321693324033 12788726 201 18187920630391275178 12977781 61 17628648444164219988 13540713 4 17770509638409927094 13590594 115 18410296913355775113 13631057 29 18337389345373825712 13811026 1 18334852814428546008 14068700 675 17989208161699292137 14150022 121 17418097568404405200 14251764 18 18273497883971465282 15021287 119 18342741840981415423 15183329 4 18113332007736186979 15198563 99 18114177476064337109 15264996 74 17987510426459449913 15320294 125 17203038690970647215 15419008 47 17749101206467101285 15439362 3 18049156962998295541 15849732 13 17989204867522361183 15927050 60 17760368790478702288 16087824 20 18265614278780848525 16126227 98 9367336046725251270 17492 89 18121780522288665130 18006028 8 18408603660631020214 20028762 73 18131634495256082335 21033648 29 17386557099053020541 21236236 1 18339361864116356976 21267235 1 18410296883464434158 21792934 111 18411410722634001224 21792961 116 17967525744774840590 22224240 67 17203608190433033462 22311459 1 18410856564563037086 23522609 53 18055384484999108257 23559900 14 18265049309806708523 24771293 8 18130793382009089392 249057 3 18341330089479351631 25019877 29 17275107223409394279 283562 15 18264206920316456928 3103668 31 18115582639788987797 3178227 256 18335715970043476139 335352 9 18410575123355091510 3383291 50 18260268551154871010 3633792 109 17167864154140455806 4112364 45 13470394626157361218 437815 12 18333448759770925549 484989 97 18335695023177178892 5104073 3 18269266860781272744 5219985 9 18413107264495751480 5265222 85 15936988446938667298 58083652 198 18408042935666272617 5969126 39 18411696556648991869 9663363 56 18408879637780664066 > 605.41 22.11 3.27 1.16 4.44 4.86 0.26 -17.21 2.48 1.18 -0.51 -2.51 -0.3 -0.95 > 1320.377 > 325.1 > 2 5 10 $$$$