92110 -OEChem-05062401413D 81 85 0 1 0 0 0 0 0999 V2000 -7.4697 -0.5516 0.6933 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7216 -0.5363 -0.0262 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2460 -0.4873 0.2769 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7436 -1.0947 -1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0117 0.7534 -0.5160 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9594 0.8737 0.2926 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4942 0.7788 -0.1472 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8838 -1.5616 0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1373 -0.5966 -0.5222 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8603 -1.4483 1.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7687 2.0232 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2317 1.9448 -0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6222 -1.6590 0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4933 0.7283 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6522 -0.2773 -0.4026 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3506 1.7479 -0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3484 -1.6370 1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0971 -0.3031 0.9926 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7722 1.1536 -0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6815 1.1906 1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8270 -1.0826 -1.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6253 -1.2517 -1.0567 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2132 2.0814 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7716 0.3060 -1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0998 -0.8464 -0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -2.6619 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5685 -0.8112 0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0260 -0.4683 0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5986 0.7500 0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0917 0.8824 0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8716 2.0608 0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9178 -0.5711 -1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8052 -2.1710 -1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0627 0.7393 -1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8901 1.2186 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3007 -2.5674 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0045 -1.3455 1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7108 -1.0532 2.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3860 -2.4344 1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3043 2.8986 -0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7331 2.1781 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6860 2.9265 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2940 1.7454 -1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1633 -1.6094 1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8050 -2.6697 0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8997 -0.2352 0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3458 2.7733 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9890 1.8031 -2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4985 -2.1654 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7819 -2.2907 1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0655 0.1261 2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1824 1.1671 -1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4339 1.7585 -0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0501 0.6132 2.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7108 1.0886 1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4256 2.2461 1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.0390 -2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2386 -1.2495 -2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1627 -0.3671 -2.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4693 -1.2813 -2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3002 1.9773 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0031 2.4825 1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9049 2.8304 -0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3604 -0.6787 -1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8481 0.2586 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3512 1.0218 -2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8107 -1.1669 1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2783 0.1321 -1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7351 -1.5501 -1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2749 -2.6679 0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5515 -3.1666 -0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 -3.3014 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4119 -1.7845 1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9805 -0.0933 1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6777 -1.3390 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5931 -0.0886 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5125 1.4106 0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3337 1.4472 1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2368 2.6330 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7927 1.9388 0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0358 2.6528 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 67 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 34 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 20 1 0 0 0 0 8 13 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 10 17 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 18 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 15 46 1 0 0 0 0 16 19 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 27 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 27 28 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 28 29 2 0 0 0 0 28 75 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 M END > 92110 > 0.8 > 8 11 5 6 10 13 3 15 4 7 14 9 12 2 1 > 18 1 -0.68 10 0.09 18 0.28 2 -0.19 27 0.14 28 -0.29 29 -0.28 3 -0.19 30 0.14 31 0.14 32 0.1 33 0.1 4 -0.2 5 0.09 6 0.09 67 0.4 75 0.15 8 0.09 > 6.4 > 10 1 1 acceptor 1 1 donor 1 26 hydrophobe 3 14 23 24 hydrophobe 3 29 30 31 hydrophobe 4 22 25 27 28 hydrophobe 5 7 9 15 16 19 rings 6 2 5 7 8 9 13 rings 6 3 6 10 14 17 18 rings 7 2 3 4 5 6 11 12 rings > 31 > 9 > 0 > 0 > 0 > 0 > 1 > 1 > 000167CE00000008 > 120.2912 > 50.859 > 10 15 18412543219815890362 106641 1 17989488545659129627 10670039 82 8646500617365255262 10835480 77 18340764832426898060 10906281 52 18334871528096732198 10930396 42 17677034838154255136 11315181 36 17988923358502500857 11719270 70 18408045117794456446 12236239 1 16732991915938723311 12516196 113 18059858341818678160 12838862 33 18187635874381660573 13782708 43 16878235233067789347 13811026 1 18335700563314900125 14028597 1 17313378986000996592 14251764 18 18260548939810043588 14394314 77 18114178601398268320 14840074 17 16343701010930938244 14849402 71 17632574998003767576 15021287 119 16009037185170346511 15183329 4 18040726839453190943 15196674 1 18334868216603087349 15301273 46 18412548691878642654 15461852 350 17632289108016220007 17093844 174 18187081750543535545 18608769 82 18409449219490891619 19841028 212 16443896173377268658 21130935 74 18339366249199195939 21267235 1 18261407646007783035 21521721 280 17989489619474774202 21859007 373 17459453499107066868 23559900 14 18333733503344251397 23576562 1 12822707480367724817 24771293 8 18410856551551495892 3004659 81 17894926113559478838 335352 9 18261117349067935469 3383291 50 17822017544096912795 34797466 226 17561087990966536052 350125 39 18334299751299968757 4093350 32 17131839737961818580 4169191 19 18202284705936339272 4339292 15 17095808823978035387 4340502 62 18261111855620458882 5104073 3 18266463109708291522 59682541 35 18341048601437890906 59755656 520 15647060382574761723 6086070 43 16878207762915562455 > 632.1 20.57 2.24 1.32 22.08 0.11 -0.2 4.56 7.24 0.16 0 -0.03 -0.2 1.58 > 1328.786 > 358.4 > 2 5 10 $$$$