60184666 -OEChem-04182406063D 65 68 0 1 0 0 0 0 0999 V2000 -9.7544 2.4772 -0.3599 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6835 -0.0395 0.0620 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0762 -1.2382 -2.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7047 -4.0665 -0.4634 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7901 0.1330 -0.2818 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5288 1.9259 -1.1949 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2763 -2.9696 0.1176 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3195 2.0135 0.9768 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9376 -0.0672 -0.0963 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9488 -1.7285 0.6063 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8638 -1.0903 -0.4721 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7054 -1.9891 1.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5487 -0.7933 2.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4721 -0.4170 1.1856 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0939 -0.4118 -1.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3507 0.7700 1.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0548 -3.0306 -0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0226 -4.2254 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7262 -1.7777 -0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5496 0.9105 0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1457 -0.9221 -1.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9958 -1.5009 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8358 0.2104 -2.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6729 -0.3552 -0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0955 0.4970 -1.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5234 2.3834 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2462 3.3321 -0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6192 4.6440 -0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7676 1.0188 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0801 1.0357 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1734 1.6743 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2184 0.4126 1.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4050 1.6897 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4499 0.4283 2.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5433 1.0665 1.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1732 -0.9940 0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5206 -1.8585 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9925 -2.2399 2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3790 -2.8485 1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8845 0.0450 2.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1243 -1.0390 3.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0944 -1.2793 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7144 0.5689 -1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8024 -0.1814 -2.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7422 0.6497 2.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7774 1.7043 1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0413 -4.0623 -0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5498 -4.9818 -0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0379 -4.5994 1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4532 -2.1740 0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0314 2.5989 1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4000 0.8690 -2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5634 1.3943 -1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0091 1.4756 -0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1967 2.8510 0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1882 3.5463 -1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5806 2.8508 -1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2886 -0.7721 0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4929 5.3134 -1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2537 5.1503 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6329 4.4849 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0738 2.1574 -1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3876 -0.0629 2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5559 -0.0489 3.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4964 1.0721 2.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 4 17 2 0 0 0 0 5 20 2 0 0 0 0 6 29 2 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 20 1 0 0 0 0 8 26 1 0 0 0 0 8 51 1 0 0 0 0 9 24 1 0 0 0 0 9 29 1 0 0 0 0 9 58 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 20 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 50 1 0 0 0 0 23 25 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 62 1 0 0 0 0 32 34 2 0 0 0 0 32 63 1 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 M END > 60184666 > 1 > 1 121 115 54 50 122 49 69 116 108 136 123 89 113 117 79 107 33 95 119 88 103 70 100 62 21 125 87 106 55 112 127 120 118 44 71 94 6 67 13 101 131 51 24 97 126 14 109 34 132 28 76 110 23 60 124 65 30 3 48 52 10 8 137 128 25 66 46 96 77 134 63 92 85 75 133 4 41 111 27 11 72 61 105 32 59 57 80 40 56 5 86 53 93 83 16 130 90 99 114 37 7 82 78 29 15 12 64 19 98 42 26 31 58 129 45 38 47 73 9 43 104 22 17 135 91 84 20 102 68 39 74 35 36 2 18 81 > 40 1 -0.18 10 0.3 11 0.28 14 0.28 15 0.28 16 0.06 17 0.54 18 0.3 19 0.09 2 -0.56 20 0.57 21 0.08 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 0.3 29 0.54 3 -0.36 30 0.09 31 -0.15 32 -0.15 33 0.18 34 -0.15 35 -0.15 4 -0.57 5 -0.57 50 0.15 51 0.37 52 0.15 53 0.15 58 0.37 6 -0.57 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.66 8 -0.73 9 -0.55 > 9.4 > 11 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 donor 6 19 21 22 23 24 25 rings 6 2 10 11 12 13 14 rings 6 30 31 32 33 34 35 rings > 35 > 3 > 0 > 0 > 0 > 0 > 1 > 4 > 0396585A00000001 > 107.7579 > 55.823 > 10 15 18260829263962333209 10165383 225 18410294666903159166 10483366 6 15195568991812151946 10674148 151 16558745716148545728 10917259 69 8213607505765502711 10920273 25 18342186591567538560 10952577 141 18270966846827583828 11135609 201 18342454824922022745 11399510 152 16227148350697861248 11578080 2 18272373096493580558 11828042 58 12679193717522741083 1200032 147 17561082497107622734 12013929 112 13254803400460482633 12047536 79 17824252705781545025 12539765 74 18202289117379481710 13726171 33 18192145122349974344 14114211 68 18059857242645057242 14294032 229 18270960262564123499 14359421 15 11455899048099305053 14664723 55 18271818934217008352 14747281 78 18272664433284343894 14840074 17 17131542848606244257 14931854 50 13038912131291935804 15183329 4 10735870669780687123 15350500 16 8214148447577920960 15357212 105 18119251907833243284 15840311 113 18333733503412745596 16126227 98 18410854412546570672 16993427 108 8070038748491056332 18393751 57 18040429993010483226 19302320 297 18186516632070122736 1979834 28 18189905223431983663 2026 5 8646775491061861929 20505436 4 18131344206901180231 20691028 202 18267296720338520480 21344244 78 16081372916832080590 21895439 516 11311758606243268189 24771293 8 18410853283207724733 25269216 80 16701720741132102469 3986486 107 15698006236409735648 4112364 45 17967819383231101708 4339292 15 10737275824377152208 4403749 210 18408887365376915315 4408954 87 16226047807860599978 50009960 94 15358556292489004289 5718773 13 8718836392392633024 57527293 21 18115571695531835259 58260988 587 18341333301941120662 6201320 82 18048327927859625580 6438161 24 11169922675706312633 6636798 310 11242233179305176252 9689198 14 18341335565287749544 > 677.86 28.28 4.36 1.93 18.9 0.46 0.3 -41.19 9.94 -8.12 -0.63 0.35 0.22 -1.05 > 1434.006 > 376.1 > 2 5 10 $$$$