69332095 -OEChem-04172421263D 50 51 0 0 0 0 0 0 0999 V2000 2.3662 0.4803 -0.8748 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7545 2.3951 1.8124 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7299 -1.7780 -0.7486 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2475 -0.4978 0.4358 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0634 0.2019 0.3221 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3195 3.7048 -0.0743 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5820 -3.7552 0.8283 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3965 -1.3381 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4382 1.4191 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6835 0.2776 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0381 0.4260 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9226 1.3449 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0835 -0.7155 -0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2773 -0.6414 -1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2148 2.5417 0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0929 -0.9323 -1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3532 -1.2802 1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9731 -0.7856 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1637 -0.5689 -0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0897 4.8630 0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 3.8300 -1.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0336 -1.0657 0.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0973 -1.1299 -1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7707 -2.6846 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8371 -2.1235 1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9008 -2.1877 -0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0465 -2.3717 0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3894 2.1203 1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3845 0.3804 0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6057 -1.5696 -1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7270 -1.4175 -1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4291 0.9610 0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9549 -1.5774 -1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4108 -1.0079 -1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4458 0.1040 -1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2111 -1.9423 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8486 -1.5909 2.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7307 -0.2637 1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8767 5.0579 -0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5470 4.6884 1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 5.7273 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0181 4.6861 -1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0925 2.9508 -1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 4.0175 -2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3269 -0.6374 1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2023 -0.7470 -2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7287 -2.4997 2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6243 -2.6166 -1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4894 -4.1145 1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2604 -4.1610 0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 19 1 0 0 0 0 2 15 2 0 0 0 0 3 18 2 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 4 29 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 5 32 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 24 1 0 0 0 0 7 49 1 0 0 0 0 7 50 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 27 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 23 26 2 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 69332095 > 0.8 > 1 92 37 54 64 31 18 42 91 30 79 52 13 97 23 86 45 70 12 94 96 65 24 67 93 22 111 99 56 49 51 17 63 58 48 89 26 87 76 68 73 62 9 55 8 46 107 102 80 100 69 71 20 81 59 104 88 4 39 106 103 40 32 84 33 83 57 85 77 60 74 61 50 43 109 28 29 44 101 35 3 41 27 75 82 98 21 36 53 16 95 34 38 47 25 15 110 108 19 14 6 72 105 2 78 5 66 90 10 7 11 > 35 1 -0.17 10 0.12 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 0.54 18 0.69 19 0.08 2 -0.57 20 0.3 21 0.3 22 -0.15 23 -0.15 24 0.1 25 -0.15 26 -0.15 28 0.15 29 0.37 3 -0.57 30 0.15 31 0.15 32 0.37 4 -0.73 45 0.15 46 0.15 47 0.15 48 0.15 49 0.4 5 -0.55 50 0.4 6 -0.66 7 -0.9 8 0.3 9 0.09 > 8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 7 cation 1 7 donor 3 8 16 17 hydrophobe 6 19 22 23 24 25 26 rings 6 9 10 11 12 13 14 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0421EC7F00000001 > 92.7744 > 50.797 > 10411042 1 18338798914410459230 10554248 39 18268978947585489725 10622 236 17317030348047683690 10721379 63 18267882737870348244 12107183 9 18270692952837357513 12166972 35 18201443579867677049 12516196 113 18410293588517941714 12788726 201 17973448698381972512 13533116 47 18336269045814004795 13631057 29 18263928727317759066 13782708 43 18261111924667347019 13911852 28 18339075965434445479 13955234 65 18195250137905643185 15042514 8 18124597479246215252 15183329 4 16878221966451953263 15927050 60 17909270526533226358 17980427 23 13182435782127982833 1813 80 18341338807666298334 18222031 100 18201723937641505959 20028762 73 17846495946287285487 20369508 70 18409168835213996599 20832881 197 18334013870040155907 21033648 29 16271644464801883091 21049683 271 18334304197029191172 23081809 10 17631740499765798923 23366157 5 18266176325883165812 23559900 14 17822859792190098967 244849 19 18043503141121807981 249999 5 18268992175046018056 3004659 81 17821729390836335386 32027 91 18335977645279279427 3411729 13 17916582201843840240 3421961 26 18411697720431881944 3472631 163 9078531729873187322 3886686 26 16754090139907321306 4073 2 17976262653849368891 4409770 3 17757547456553715549 46194498 28 16950567722071140095 465052 167 18410580578174865679 5104073 3 17844818165021596299 5219985 13 9439105547236714330 5385378 56 18198062684154307136 6086070 43 18336814296550382989 77188 2 18410572856113785092 7970288 3 18337389331751257466 8863177 126 18116163336562853307 9841814 1 18343028817009463406 9962374 69 18270956960045236759 > 497.54 14.66 4.8 1.31 28.69 6.24 -0.07 -17.98 -1.59 -7.82 -0.65 -0.25 -0.01 -0.21 > 1044.596 > 281.3 > 2 5 10 $$$$