60264942 -OEChem-04192405573D 51 52 0 0 0 0 0 0 0999 V2000 4.1076 1.5185 1.7212 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7528 1.0199 1.6905 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4230 2.9055 -0.3248 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4324 -1.0452 2.3729 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7915 -1.8124 0.2137 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0158 -0.1314 0.0575 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3542 -2.3574 -0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3415 -2.6999 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9159 -0.9348 -0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6663 -2.5946 -2.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5257 -3.3662 -0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5902 -0.5922 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7494 0.0116 -1.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0982 0.6969 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2575 1.3007 -1.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9318 1.6434 -0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 -1.0476 1.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2756 -0.1625 1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0129 1.0219 -0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0063 0.7201 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7134 0.6635 2.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8587 -0.2098 -1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3945 1.6453 -2.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8796 -0.0057 2.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2105 3.8125 -1.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0678 -3.7053 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8354 -2.7265 1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3658 -2.4580 -3.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1870 -1.9263 -2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2842 -3.6203 -2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2907 -3.1451 -1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0180 -3.3592 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1758 -4.3910 -1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4153 -1.7741 -0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6923 -1.3573 1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 -0.2027 -2.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0911 1.9837 -2.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7253 1.7657 -0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3016 0.8076 3.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2334 -0.9934 -1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3551 -0.6348 -0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6304 0.0637 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6998 0.9494 -2.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1734 1.9094 -2.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8374 2.5556 -1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4268 0.4251 3.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9030 -0.3211 3.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4769 -0.8470 2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6658 4.7664 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7171 3.4795 -2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1443 4.0051 -1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 14 1 0 0 0 0 2 24 1 0 0 0 0 3 16 1 0 0 0 0 3 25 1 0 0 0 0 4 17 2 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 5 34 1 0 0 0 0 6 18 1 0 0 0 0 6 20 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 15 2 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 M END > 60264942 > 1 > 2 92 22 53 121 153 55 151 69 6 108 87 134 62 95 54 88 97 32 64 159 124 122 145 77 120 113 141 67 138 91 155 129 143 80 147 133 59 45 154 150 163 146 79 127 20 24 68 16 17 131 139 43 33 106 161 26 103 19 70 52 41 72 48 96 115 148 98 75 37 25 10 83 132 94 101 66 44 137 116 76 51 14 114 110 156 35 142 105 13 111 125 46 90 89 107 160 18 157 21 158 78 81 118 140 93 162 40 126 119 38 65 100 130 128 15 42 63 27 5 117 149 57 4 8 84 136 29 47 109 31 7 34 12 123 23 82 3 73 30 74 135 49 36 58 112 50 86 102 61 144 28 60 9 71 104 11 152 39 99 1 56 85 > 26 1 -0.08 12 -0.15 13 -0.15 14 0.08 15 -0.15 16 0.08 17 0.72 18 0.14 19 0.18 2 -0.36 20 0.2 21 -0.11 24 0.28 25 0.28 3 -0.36 34 0.37 35 0.15 36 0.15 37 0.15 39 0.15 4 -0.57 5 -0.73 6 -0.57 7 0.14 8 0.3 9 -0.14 > 8 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 3 19 22 23 hydrophobe 3 7 10 11 hydrophobe 5 1 6 18 20 21 rings 6 9 12 13 14 15 16 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 039791EE00000002 > 72.537 > 45.676 > 10165383 225 18129679529469577459 10498660 4 18266435741696490221 10670039 82 18334573542991617700 10764073 3 15767279970333717615 107951 10 17202505362879137775 11221954 11 17902500494360021961 11578080 2 17913224066284966673 12173636 292 18267845281470615599 12596599 1 18198893893786151448 12788726 201 18117815876568948031 13083527 12 12396595068901622882 13135754 10 18055929928749863187 13828863 39 15936709124394400852 13944108 23 17114379243820536932 13994607 96 17894911862536080875 14251751 93 18261112997659546020 14251757 17 17346321548470156974 14341114 328 16587748607500578968 14468879 13 18191012410097648393 14713325 29 18271817876990486590 14910302 57 17487893634686035694 15163728 17 18126287437509235133 15183329 4 17385997409058949878 15575132 122 18333448746849211125 18186145 218 18060414733763175352 20465049 17 16415485905005766363 21475661 188 17034423883740938661 21756936 100 17822014237699360048 21860390 5 16902690274434965933 21864079 5 17822284725991666924 22907989 373 18266718329486631455 23557571 272 17698422666347716730 2637199 183 17203334364560708739 312425 83 18339091488205402500 3459 110 14490462098004517888 392239 28 16734133277617458337 469060 322 18117549837598970739 5161694 15 17275384339458301042 5252454 2 18342739593843237731 5895379 119 18189888889908694748 633830 44 17531240626633271098 6523845 18 18202005399859642593 7399639 24 16194497519597376066 7808743 9 18408884040343896612 > 490.77 10.06 3.54 2.62 12.89 0.03 0.72 5.87 -1.08 -4.6 -2.03 0.06 0.4 0.16 > 1006.718 > 289 > 2 5 10 $$$$