70522706 -OEChem-04262402223D 62 64 0 1 0 0 0 0 0999 V2000 0.2211 -2.0961 0.1089 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4713 0.5190 2.4691 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1009 -1.5149 2.0515 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3395 -2.9795 -2.2675 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0829 -0.8169 1.0407 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1509 -0.2480 1.6484 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3281 -0.7616 -1.3752 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5990 -0.1435 -2.0216 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3079 0.3310 -0.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3971 -0.0665 1.1709 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6846 -0.8475 0.8414 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6293 -1.2138 1.1717 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1991 -1.9506 -0.1161 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0676 1.0613 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8765 -0.0229 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4172 -1.7288 -1.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7672 2.3558 0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1136 -0.8960 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4607 3.4697 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2983 -0.0705 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7801 -0.6317 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9485 -0.5748 2.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1304 4.7823 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5464 -0.9361 -0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0598 -0.2797 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8008 5.9008 -0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7355 -0.1129 -0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9864 -0.0312 -0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3128 -0.4964 -2.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5939 -1.7846 2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6351 -2.9201 0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9988 1.3020 0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2938 0.7868 -0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6599 0.5250 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1375 0.7056 1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6359 -1.0913 -2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3858 -1.3035 -1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4160 2.6967 1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8488 2.2562 0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4137 -1.3447 1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9346 -1.7277 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4176 0.8326 2.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6767 -2.2631 1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8087 3.1735 -1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6242 3.6180 -0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0405 0.3942 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5088 0.7416 0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6472 -0.6504 3.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4574 -2.8107 -3.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2177 4.6488 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8010 5.0749 0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3503 -1.7331 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7989 -1.4190 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2780 6.0828 -1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1443 5.6543 -2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2910 6.8295 -0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9789 0.6723 -0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5284 0.3602 -1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6163 -0.7519 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0372 -0.5766 -3.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5996 0.4153 0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9626 0.5062 -1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 42 1 0 0 0 0 3 11 1 0 0 0 0 3 43 1 0 0 0 0 4 16 1 0 0 0 0 4 49 1 0 0 0 0 5 12 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 22 2 0 0 0 0 6 25 1 0 0 0 0 7 21 2 0 0 0 0 7 29 1 0 0 0 0 8 28 1 0 0 0 0 8 29 2 0 0 0 0 9 28 1 0 0 0 0 9 61 1 0 0 0 0 9 62 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 30 1 0 0 0 0 13 16 1 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 24 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 22 48 1 0 0 0 0 23 26 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 27 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 28 2 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 29 60 1 0 0 0 0 M END > 70522706 > 1 > 1 43 42 29 24 16 38 37 18 26 36 27 28 34 7 15 30 31 19 17 22 40 10 8 35 11 32 25 13 39 3 20 41 2 12 21 4 6 33 14 9 5 23 > 26 1 -0.56 10 0.28 11 0.28 12 0.54 13 0.28 16 0.28 2 -0.68 21 0.11 22 0.04 25 0.23 28 0.41 29 0.47 3 -0.68 4 -0.68 42 0.4 43 0.4 48 0.15 49 0.4 5 0.05 6 -0.57 60 0.15 61 0.4 62 0.4 7 -0.57 8 -0.62 9 -0.9 > 11 > 19 1 1 acceptor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 9 cation 1 9 donor 3 5 6 22 cation 3 5 7 21 cation 3 7 8 29 cation 4 14 17 19 23 hydrophobe 4 15 18 20 24 hydrophobe 5 1 10 11 12 13 rings 5 5 6 21 22 25 rings 6 7 8 21 25 28 29 rings > 29 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 0434175200000001 > 74.755 > 97.047 > 102385 1 17763181337471034739 11578080 2 17315361585342533660 12236239 1 17749108920038596578 12293681 160 17895201020893072264 12788726 201 18260267404155587049 133893 2 17689986160639907426 14294032 229 18122066398968772041 15048467 5 17022901259553041899 15849732 13 18131346453838299999 1601671 61 18341890758656873875 21285901 2 18059860523720035271 21641784 216 18337114462787227661 23558518 356 17683802112393329427 23559900 14 16414907668995356282 23576562 1 18194113243625769655 238 59 16970844589293783384 340366 18 18200308965630686815 3493558 16 16805330972453530613 465052 167 13183019648693409019 57527306 92 18187080680632533524 > 548.42 12.04 4.36 2 10.37 11.45 0.06 -4.28 4.57 2.88 1.52 -1.42 -0.93 -0.29 > 1139.926 > 309.5 > 2 5 10 $$$$