20485774 -OEChem-03282407243D 43 44 0 1 0 0 0 0 0999 V2000 -0.0997 -2.6930 -0.7325 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.1415 0.4243 -0.2246 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7043 -1.0460 0.7287 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5654 -0.3352 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8184 1.1540 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8217 -1.2171 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8884 1.8125 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7903 -1.0054 -0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3030 1.3966 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8043 0.1166 -0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4998 -0.8507 1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1235 -0.4141 0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6658 -1.1872 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3609 0.7985 1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4240 0.4649 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9397 -0.7477 -0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6346 1.2382 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7854 0.9357 -0.3640 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9622 1.1606 -1.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8968 -0.0055 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 -0.4269 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8996 1.7178 0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0654 1.3099 1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3261 -1.0806 1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5082 -2.2687 0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8084 2.8969 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6973 1.6336 -1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -0.8389 -1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3548 -1.9333 -1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3770 1.2990 1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 2.2033 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2249 0.3650 -1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6467 -0.2623 -0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5325 -1.9425 1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7110 -0.4998 2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2313 1.4072 1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5516 -1.3530 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9976 2.1837 1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9816 1.8939 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1613 1.7966 -2.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9155 1.6531 -2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9460 0.2152 -2.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8376 -0.1935 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 20 1 0 0 0 0 2 43 1 0 0 0 0 3 20 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 36 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 M END > 20485774 > 0.8 > 1 76 49 69 72 46 36 62 25 67 64 37 18 12 58 45 28 68 34 78 70 16 7 77 31 57 63 17 79 27 51 42 2 38 6 24 71 10 55 74 8 35 75 33 4 48 5 73 29 80 66 30 44 13 54 9 53 61 3 39 21 65 56 59 52 22 14 15 47 20 32 50 41 26 11 43 19 23 40 60 > 16 1 -0.18 11 0.14 12 -0.14 13 0.18 14 -0.15 15 -0.14 16 -0.15 17 -0.15 18 0.2 2 -0.65 20 0.66 3 -0.57 36 0.15 37 0.15 38 0.15 43 0.5 > 5.4 > 6 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 20 anion 6 12 13 14 15 16 17 rings 7 4 5 6 7 8 9 10 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0138968E00000001 > 47.3624 > 30.505 > 10498660 4 18113613465512059316 11128504 68 17988922279853792660 11287383 113 18333452062183830450 11796584 16 13039181502887341133 12236239 1 18341614802206820752 12251169 10 11097855203164281408 12403259 415 18261106361798105397 12516196 113 8070025558351052255 12592029 89 18338517443618544018 12596602 18 12396310256793300396 12730499 353 18113625573146114890 12788726 201 17131565980609166792 12916748 109 18413110550245563488 12969540 114 18337377305815370263 13533116 47 17632300043346073998 13544653 18 9871748009467780406 13583140 156 17894921736539378858 14790565 3 18202290173661958825 15183329 4 18271813402182397812 17834072 8 18411426107580843196 17980427 23 14490474154152174887 1813 80 13326858838044571450 18186145 218 18341884199534924432 18335252 98 18336837497040705946 19489759 90 16515685541800598009 19784866 240 12967136033821670664 19862831 5 18343581854647863968 200 152 17489591147405196928 20374829 77 14979954774310877237 20645477 56 18339076111626220888 20645477 70 18342462504703668022 20871999 31 18129654347717956246 21033648 29 18261661640745055821 22079108 93 17312823800810044658 221357 26 18411981338951129796 23227448 37 18115590490355116660 23402539 116 17704072871650102073 23402655 69 18411702093457636356 23557571 272 17677053430702987717 23559900 14 17845648278919932576 2838139 119 17460010942891198661 29717793 49 17560808710660292604 3004659 81 18343867693569842566 347723 3 16630529522605272619 3545911 37 18410295835065022568 3759504 43 18333731342311583131 4028521 119 18333448738169546868 4325135 7 18187082888752054023 463206 1 16056875810818990262 474 4 17968382342248944312 5104073 3 16806159939812714369 59755656 520 17095519630275232730 69474 34 12540704742418702222 > 401.72 12.93 1.92 1.16 0.02 0.66 -0.18 -3.23 -3.3 -0.9 -0.31 0.49 -0.14 0.4 > 818.886 > 231.5 > 2 5 10 $$$$