70538427 -OEChem-04272400013D 63 64 0 0 0 0 0 0 0999 V2000 0.8640 -3.4339 0.1224 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4307 -0.2175 1.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5506 -0.5982 0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4657 3.0648 0.0451 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0709 2.1280 0.1137 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6260 -1.2885 -0.1939 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8166 -1.8804 -0.2954 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6634 1.4124 -0.2745 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1378 -2.6367 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6419 -0.2813 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8152 -2.9098 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2932 -0.5018 -0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9164 -1.0437 0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6577 0.0840 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4919 -2.2674 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0004 0.3852 0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5094 -1.2051 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9612 1.8803 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7738 -1.4891 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1141 3.3683 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0620 1.0710 -0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8992 -0.5418 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6537 0.8305 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2099 -1.0173 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2753 -0.1208 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7190 1.7271 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0298 1.2515 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7141 -2.0141 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3977 3.7554 -1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5117 2.4887 1.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8637 -3.3902 -0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0059 -2.7539 1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4965 -0.3132 1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9751 0.7300 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4439 -3.9008 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9604 -2.9153 -1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3916 -0.3367 -1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 0.2370 -0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5472 -1.9403 0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8046 -0.8352 1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8339 -0.1825 -1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0830 1.0163 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2266 -0.2548 0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2549 1.8119 -1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0416 1.7328 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0331 -2.4720 -0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0833 3.7382 0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3293 3.9439 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0376 3.5751 -1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0512 1.4051 -0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9690 0.0060 -0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0153 1.1678 -1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6478 1.2392 -0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3442 -2.0936 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2715 -2.5060 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3457 -2.4274 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7900 -2.2150 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3482 3.6764 -1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5841 3.3575 -1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1980 4.8109 -0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3447 3.1897 1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8611 1.6068 1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7070 2.9801 1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 16 2 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 27 1 0 0 0 0 5 30 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 8 44 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 17 19 2 3 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 19 22 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 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 54 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 M END > 70538427 > 1.2 > 54 3 23 48 69 26 39 53 27 11 47 64 18 51 17 44 30 58 15 9 32 35 21 55 65 22 25 20 6 33 19 16 10 43 13 50 41 31 57 36 61 46 37 45 8 63 1 68 14 52 42 2 12 34 62 38 24 28 29 40 56 67 7 49 60 59 66 5 4 > 33 1 -0.57 10 0.27 11 0.3 12 0.3 13 0.27 14 0.06 15 0.62 16 0.57 17 -0.14 18 0.3 19 -0.18 2 -0.57 22 0.03 23 -0.15 24 -0.15 25 0.08 26 0.08 27 0.08 28 0.28 29 0.28 3 -0.36 30 0.28 4 -0.36 43 0.15 44 0.37 46 0.15 5 -0.36 53 0.15 54 0.15 6 -0.81 7 -0.66 8 -0.73 9 0.27 > 12.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 donor 3 18 20 21 hydrophobe 6 22 23 24 25 26 27 rings 6 6 7 9 10 11 12 rings > 30 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 043454BB00000036 > 97.1412 > 50.756 > 10 15 18113338584037972779 10280341 67 18201427129726916944 10625338 131 18337383838635344097 125118 31 18335143111025463637 13248334 5 18051978018110234751 13668630 136 10159699080049730395 14117953 113 18341619196074493932 14251757 52 18335136480191772041 15183329 4 15482400810500566858 1577012 14 18271241729140277638 15840311 113 18408044008911815334 16087824 20 18410294710285186324 16989713 51 17273685650620118007 17686467 74 18113620102486199373 1818759 1 8502368949826405905 18335252 114 18343579629369501422 19302320 297 18187365462776824980 20691028 202 18339077194005406645 20721686 124 18059860519985478734 21585482 111 18191023409794093957 21647283 7 18114188562054857297 21792934 111 18273206492563881338 23524908 199 17703232793823304734 24771293 8 18334858329757015181 2851757 15 18409452484204158531 3711267 37 18130235882875985193 4073 2 17970629808815629450 4169191 19 18341051818954269593 54039377 194 8718823194121526659 57676310 108 12830036731460890328 6327066 14 18343020000064655775 636775 8 9079119981241039929 99344 41 18410575072554111357 > 573.1 32.07 4.07 0.82 49.69 1.62 -0.09 26.9 -2.61 -1.74 0.46 -0.16 0.32 0.67 > 1168.353 > 333.7 > 2 5 10 $$$$