71219305 -OEChem-04252422343D 78 80 0 1 0 0 0 0 0999 V2000 -7.2474 1.1287 -1.4345 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.6195 1.6180 1.4133 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1841 -1.7999 0.2082 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8589 2.8975 -1.5406 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3957 2.8548 -0.0903 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4442 1.2121 0.5422 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2682 1.5697 -1.6271 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6281 0.2506 0.3792 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9108 -1.0037 0.1260 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4264 1.5324 0.4462 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0343 0.2056 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3845 -0.6917 -0.2079 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8758 0.5740 0.5071 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4458 -2.2981 -0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9421 1.7526 0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6504 2.7728 -0.1309 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4597 -3.1654 -0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1180 -2.8811 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9277 -2.5901 -0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1828 1.4477 1.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0542 -2.5614 0.7841 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3176 0.9170 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1489 2.9092 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6842 -1.0912 1.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 -2.8819 -1.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3685 -4.7128 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1740 0.0136 0.1768 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7258 -3.4056 2.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2826 1.8332 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6342 0.2962 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0694 0.6444 1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4469 0.2158 -0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8889 0.4818 -0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5924 0.9588 -1.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8843 0.5569 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9757 0.4394 1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8350 -1.1978 1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0676 0.3342 -1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0032 -0.0304 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5043 -0.5856 -1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8803 0.4081 1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2055 -3.0740 -0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4034 -2.1342 -1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1020 3.6755 0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2459 -3.9679 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9348 -2.5329 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1734 -3.0074 -1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8489 -1.5132 -1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8214 0.7069 2.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3947 2.4089 2.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1467 1.1747 2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1496 -2.6004 0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3977 1.1221 -0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0002 0.0963 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6680 1.8064 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7748 3.8567 -0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9835 2.9541 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4034 -1.0115 1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0206 -0.8647 2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 -3.2083 -1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1645 -3.4207 -2.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4988 -1.8283 -1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3505 -5.1569 -0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3217 -5.0639 0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0136 -5.1252 -1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0823 -1.8984 1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9225 -0.2497 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 -3.5021 2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 -4.4078 1.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1546 -2.9520 2.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8149 2.9705 -1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3539 -0.2579 2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9099 1.3442 1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2756 1.1502 2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0123 -0.0056 -1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2321 1.2100 -2.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7347 -0.2715 0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5829 0.0636 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 36 1 0 0 0 0 3 12 1 0 0 0 0 3 66 1 0 0 0 0 4 16 1 0 0 0 0 4 71 1 0 0 0 0 5 15 2 0 0 0 0 6 27 1 0 0 0 0 6 29 1 0 0 0 0 7 29 2 0 0 0 0 8 33 1 0 0 0 0 8 35 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 13 41 1 0 0 0 0 14 18 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 16 23 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 24 1 0 0 0 0 21 28 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 29 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 27 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 30 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 33 1 0 0 0 0 32 75 1 0 0 0 0 33 34 2 0 0 0 0 34 76 1 0 0 0 0 35 36 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 M END > 71219305 > 0.8 > 1 43 12 57 8 16 51 47 64 36 66 61 17 56 49 22 13 35 24 46 50 53 28 60 31 25 62 48 7 9 58 52 23 63 41 32 20 30 29 26 45 15 37 44 38 42 11 59 55 33 10 5 27 54 39 18 19 3 21 34 65 14 2 40 4 6 67 > 27 1 -0.08 10 0.06 12 0.28 13 0.06 15 0.45 16 0.28 2 -0.34 23 0.06 27 0.42 29 0.66 3 -0.68 30 -0.28 31 0.14 32 -0.1 33 0.18 34 -0.11 35 0.2 36 0.52 4 -0.68 5 -0.57 6 -0.43 66 0.4 7 -0.57 71 0.4 75 0.15 76 0.15 8 -0.57 > 5.6 > 11 1 3 acceptor 1 3 donor 1 31 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 3 17 25 26 hydrophobe 5 1 8 33 34 35 rings 6 9 10 11 12 13 15 rings > 36 > 7 > 0 > 1 > 0 > 0 > 1 > 4 > 043EB86900000001 > 101.4345 > 55.826 > 10653451 467 18260268534195813039 11135609 187 18413385445369754929 11135926 11 18413386528455471485 11170278 61 18057618581526688497 11513181 2 17344081675685584374 11578080 2 17557971021251299616 12422481 6 18190759715691591851 12717326 120 16372440154112834075 12838862 33 18340469133156540176 13402501 40 18335699425618091198 13533116 47 18131348592067569897 1361 2 18341892957068615270 13726171 33 17972039412549936028 14028597 1 17775012246000286865 14117953 113 18411418397998619548 14394314 77 18271803574723023601 14725015 67 18190450559692518290 15183329 4 18412536601161037117 15264996 74 17916294121112703726 15297060 5 17704351086952870047 15328829 1 17632303316300889201 15483637 11 18122621918718272878 15849732 13 18040151837937893573 16728300 4 17318706008448380018 19315958 150 18411417350074591344 20715895 44 18413105074120433270 20737093 15 17913455054083981613 21133410 90 17131268098862419954 21298829 104 18272091573818139697 21521721 280 18413390913095094747 21716022 299 14691181114856381631 22121540 332 17533470384437423781 23559900 14 18341044220149580512 249057 3 18335982060500281012 27425 322 17241328117828846216 3178227 256 18334861597678630681 3298306 158 18335699464172602511 335352 9 18412826876905168934 338550 245 18265050413027858134 340366 18 18114744948749805892 3633792 109 18342173341319025937 38695281 34 18412820283840277687 4017518 198 18273218608319100558 4093350 32 17561369448188566039 437795 51 18409731738545510091 4403749 210 17767111379008819176 59755656 215 18114737149642889085 6086070 43 17417248887425023440 6669772 16 18333445435266233275 > 703.11 18.24 4.47 1.54 22.43 4.19 0.18 -11.97 1.2 -3.08 -0.53 1.75 0.11 0.23 > 1431.479 > 411.6 > 2 5 10 $$$$