60184165 -OEChem-04162401143D 68 72 0 1 0 0 0 0 0999 V2000 -7.1317 -1.5129 -1.9992 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6374 1.6942 2.1531 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6643 -3.3069 0.3997 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5322 -2.2551 1.1147 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7852 6.1885 -1.1141 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4883 -1.0301 0.9266 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2710 -2.1108 0.5992 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2186 2.6152 0.3197 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9471 -0.3241 0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 -1.1806 1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3668 1.0572 0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3695 -0.9886 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1778 -0.2485 1.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9931 1.3046 0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0804 0.3335 0.9549 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1470 -2.2937 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9058 -1.5858 1.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9819 2.2757 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 3.2312 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7197 0.6285 2.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1180 -2.1638 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6026 -2.4181 0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2967 2.6690 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2029 4.5514 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8944 -2.9811 -1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5487 3.9853 -0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4320 -1.9926 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5157 4.9129 -0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3790 -3.2635 -1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5217 -1.7121 -1.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5920 -2.1109 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7266 -3.8937 -2.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7713 -1.5497 -2.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8417 -1.9484 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9314 -1.6678 -1.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6837 7.0916 -1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2738 -0.8577 2.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1153 -2.2380 1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0098 -0.2950 -1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4933 -1.1722 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8788 0.1102 2.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9033 0.4794 1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8425 0.4162 0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5090 -3.0813 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4755 -2.6461 -1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7956 -1.4525 2.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2790 -2.3346 2.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1255 3.0613 0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9781 0.9057 3.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2772 -0.2392 2.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1220 1.9649 -0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6456 5.2217 -0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3275 -3.9095 -1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5819 -2.2572 -1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5654 4.2766 -0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0365 1.8616 3.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9514 -2.3340 -1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7190 -3.9389 -0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6238 -1.6171 -2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5340 -2.3309 1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2093 -4.8498 -2.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8035 -4.0773 -2.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 -3.2347 -3.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8415 -1.3310 -3.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7451 -2.0406 0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0793 8.0593 -1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2293 7.2487 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 6.7782 -1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 20 1 0 0 0 0 2 56 1 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 28 1 0 0 0 0 5 36 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 21 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 22 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 27 1 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 51 1 0 0 0 0 24 28 2 0 0 0 0 24 52 1 0 0 0 0 25 29 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 33 1 0 0 0 0 30 59 1 0 0 0 0 31 34 2 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 35 2 0 0 0 0 33 64 1 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 M END > 60184165 > 1 > 1 8 41 20 13 47 23 16 44 28 22 6 32 45 31 4 12 17 9 29 37 18 34 35 33 11 10 42 30 19 24 21 14 7 43 48 27 5 46 38 15 40 26 25 3 2 36 39 > 40 1 -0.19 10 0.3 11 -0.18 14 -0.33 15 0.48 16 0.3 17 0.3 19 -0.15 2 -0.68 20 0.28 21 0.54 22 0.57 23 -0.15 24 -0.15 25 0.06 26 -0.15 27 0.09 28 0.08 3 -0.57 30 -0.15 31 -0.15 33 -0.15 34 -0.15 35 0.19 36 0.28 4 -0.57 48 0.27 5 -0.36 51 0.15 52 0.15 55 0.15 56 0.4 59 0.15 6 -0.66 60 0.15 64 0.15 65 0.15 7 -0.66 8 0.03 9 0.18 > 8.6 > 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 32 hydrophobe 1 4 acceptor 1 5 acceptor 1 8 cation 1 8 donor 5 8 11 14 18 19 rings 6 18 19 23 24 26 28 rings 6 27 30 31 33 34 35 rings 6 6 9 10 11 14 15 rings 6 7 9 12 13 16 17 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0396566500000001 > 96.406 > 66.148 > 10369192 42 17176019468091463397 10675989 125 18048598415296746685 10815517 723 18127412255300441513 10940486 97 18199200490005607521 11093857 51 17910106151412524312 11135926 11 18122066674315456177 11297010 23 18048581918173739821 11297750 10 18127105534590263978 11331351 85 18060423473916121219 11386260 185 18265592417143007239 11477941 20 18266475230622939774 11578080 2 16733542861585178915 11763715 3 18264783081863918934 12788726 201 17826811235048278890 13009979 54 18131077017322494195 13540713 5 18129963259683979153 13690498 29 18128261078272335902 13757389 114 17907870504575706828 13782708 43 17774156770141264750 140371 6 18266452285947548691 14068700 675 18202272598460617291 14114206 34 17750523883749170642 14114211 80 17117485368864586312 14508225 48 18411136909419815566 14556957 393 18117302297459611590 15021287 119 18339656563998778387 15198563 99 18266742385677441390 15324884 4 17556546905001925306 15439362 3 18119237618043934973 15444296 8 18269276751073194980 15968369 26 17974858577547931300 2132832 1 18343581854473810585 21365058 113 18410576192976138695 21583282 1 18129376185015183790 21796203 349 17759574006843849561 21927370 108 18337117773779739010 23559900 14 18268983353452399475 23576562 1 18335703815444569861 24180151 248 18342738516872062876 24771750 20 17685221964262281636 255183 451 18342179985369702023 3103668 31 18119521038519693829 3388396 114 18191897637665245844 376196 1 17393593005937568416 4394409 98 17539428917659832020 4461854 278 17765727828298567337 46194498 28 18046601642525449951 5080951 261 17556554579687184590 513202 73 18057605361174895726 6700243 42 17626699040978113990 > 695.17 12.47 8.43 2 1.08 19.15 0.12 -22.27 7.76 -8.92 5.13 0.43 -1.03 -0.52 > 1509.255 > 382.3 > 2 5 10 $$$$