5311216 -OEChem-05032418323D 68 70 0 1 0 0 0 0 0999 V2000 -1.4039 1.3958 1.7879 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7695 -1.0138 -2.4027 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4062 0.2500 0.9424 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5815 -0.5099 -0.1284 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5259 0.5758 2.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7041 -0.5191 1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4308 -0.6885 -1.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2576 0.1945 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5506 -0.7260 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7401 -1.3677 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7623 1.0849 0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9896 -0.6559 2.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3013 1.4434 3.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4627 -0.0663 -1.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5243 2.1834 -0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2191 1.4904 -0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4596 1.7406 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7612 0.5805 -1.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7297 1.1805 -1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1438 -2.4801 -1.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 3.1736 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4698 3.0722 -2.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9937 0.2583 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1960 -0.6708 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2584 -2.3265 -2.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4496 -1.6095 1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6528 -2.5163 0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8909 -3.4737 1.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6978 1.2163 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3442 -1.5129 0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4694 -1.4948 1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3103 0.0273 1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6350 0.2888 -1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9281 -1.2869 -2.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4310 -1.3282 0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9216 0.2427 -0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7978 -1.2806 3.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3610 -0.3470 3.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3483 -1.2770 2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6340 1.8148 3.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7185 2.3306 2.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1157 0.8951 3.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7805 2.4334 1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3476 0.3529 -2.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 0.5609 -2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6438 1.7546 -1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5440 -2.9382 -2.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0852 -2.9586 -1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9993 2.6847 1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9256 3.6138 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2301 4.0042 0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4053 3.6256 -2.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6539 3.8020 -2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3064 2.4727 -3.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1062 -0.3540 0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1784 0.8530 0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0331 -1.2677 -1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0915 -0.0625 -0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 -2.7119 -1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6518 -2.9818 -2.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8345 -2.3277 -2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6223 -1.0187 1.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5571 -2.2218 1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5510 -1.9075 0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4906 -3.0956 -0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7558 -4.1114 1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0868 -2.9265 2.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0222 -4.1205 2.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 14 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 29 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 30 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 20 2 0 0 0 0 11 17 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 23 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 26 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 27 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 M END > 5311216 > 1 > 2 27 1 25 26 16 13 24 10 8 9 21 12 23 7 20 15 14 11 18 3 5 22 6 17 4 19 > 20 1 -0.36 10 -0.28 11 0.08 14 0.08 15 0.14 16 -0.14 17 -0.15 18 -0.15 2 -0.36 20 -0.3 25 0.28 4 0.14 43 0.15 44 0.15 47 0.15 48 0.15 5 0.28 7 0.14 8 -0.14 9 0.14 > 8 > 10 1 1 acceptor 1 2 acceptor 1 28 hydrophobe 3 15 19 23 hydrophobe 3 15 21 22 hydrophobe 3 24 26 27 hydrophobe 3 5 12 13 hydrophobe 6 1 3 4 5 8 11 rings 6 3 4 6 7 9 10 rings 6 8 11 14 16 17 18 rings > 28 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 00510AF000000002 > 93.109 > 51.195 > 10074138 170 15481801611413395854 10319926 262 16629970932570963182 10369192 42 15795693631560040132 10930396 42 16127504039440505075 11135926 11 17750819782112531396 12236239 1 18129389348478451236 12422481 6 17914059699010647014 12596602 18 17917987296162803098 12633046 712 17313685788183443700 12760667 363 17895476904539508762 12788726 201 16987171628217265169 12838862 33 16845292697491414937 12839892 36 17703799097739423631 13140716 1 16771258377976024957 13533116 47 18336825394228820120 13544592 145 16732700592496728592 13583140 156 17975148839289764337 13782708 43 17385442141520425658 14178342 30 17202505332577301801 14289278 72 17131282260087311670 14739800 52 16987147443826517752 14790565 3 16410464392863997785 15475509 8 15574712461242064319 15510800 12 17530680979900123434 17349148 13 18059587935110054029 1813 80 18336555924118180084 18393751 57 13901893540703895790 18681886 176 16413812594406900484 21033648 29 15051738560046765904 21307412 95 16877665630057240706 21401589 2 13542165179326142066 23559900 14 16153712063214061332 23569914 2 13612275387267806810 23569943 247 17968088673617858435 23929065 36 16630528380608170345 32027 91 17822013116580969074 34797466 226 15792300426352860461 3729539 64 16951115171572135626 3882209 13 14401200578633888837 3886686 26 16983517663299792630 392239 28 16343707659603856627 437815 12 17603866672461674556 46194498 28 15575864852818483060 474113 269 18271231738645524895 5104073 3 17416694737933561723 563151 40 16083321144120443413 58260988 647 17967248702352137499 6823239 73 15357701941615540276 7970288 3 18187641350586756746 > 564.49 13.7 3.31 2.86 14.36 0.13 -1.08 14.22 -3.24 6.77 0.26 -3.02 0.43 -4.31 > 1167.73 > 324.1 > 2 5 10 $$$$