70522797 -OEChem-04242416573D 46 50 0 1 0 0 0 0 0999 V2000 5.0947 -0.6551 -0.3122 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2798 2.3101 -1.0058 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0619 -3.0879 -0.9082 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8050 -3.2068 0.4465 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7037 1.2973 -1.2383 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3160 -1.4646 0.1314 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9786 1.2953 -0.1453 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5897 1.2733 -0.0718 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0827 -0.1057 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4537 0.2899 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9571 -2.2138 0.2025 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9746 -1.1217 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7080 -1.0190 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3567 0.1135 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 0.7749 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5803 -2.0124 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.9036 1.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3491 -1.1668 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1057 -1.5237 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8733 0.6477 -0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0558 0.0414 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3266 1.2568 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6513 2.6463 1.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0311 -2.4875 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4594 0.0598 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0478 2.4405 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1507 1.2623 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4448 2.4520 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9974 -2.7739 1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 1.8335 -0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1797 1.1485 2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6934 2.6206 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -1.6765 1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2077 -2.4838 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8622 1.9706 2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9419 3.2332 2.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2432 3.3538 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9645 2.9977 -0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5964 -2.7284 -0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3351 -3.3127 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7096 -2.4746 1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0409 -2.5481 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0471 -0.8492 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5209 3.3875 -0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2365 1.2705 -0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9787 3.3933 -0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 8 1 0 0 0 0 2 38 1 0 0 0 0 3 11 1 0 0 0 0 3 42 1 0 0 0 0 4 16 2 0 0 0 0 5 20 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 14 2 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 15 30 1 0 0 0 0 17 23 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 21 1 0 0 0 0 18 24 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 21 22 1 0 0 0 0 21 25 2 0 0 0 0 22 26 2 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 28 1 0 0 0 0 26 44 1 0 0 0 0 27 28 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 70522797 > 0.6 > 1 > 32 1 -0.43 10 -0.14 11 0.72 12 -0.14 13 -0.12 14 0.34 15 -0.15 16 0.62 18 -0.14 19 0.42 2 -0.68 20 0.66 22 0.31 24 0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.68 30 0.15 38 0.4 4 -0.57 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.47 7 -0.62 8 0.48 9 0.08 > 1.8 > 13 1 2 acceptor 1 2 donor 1 23 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 5 6 9 11 12 14 rings 6 1 8 10 13 19 20 rings 6 21 22 25 26 27 28 rings 6 6 9 10 13 15 16 rings 6 7 12 14 18 21 22 rings > 28 > 1 > 1 > 0 > 0 > 0 > 1 > 1 > 043417AD00000001 > 86.3507 > 66.222 > 10165383 225 18335143081403895412 10411042 1 17616820272321081851 1100329 8 17188130094222688496 11578080 2 17201622579485283794 11595378 159 16153698774427342605 12107183 9 17830448380441505235 12236239 1 17822012012399865877 12390115 104 18341628000989539441 12403259 415 18270964655961609648 12596602 18 16153713149756891049 12788726 201 17631454458521902929 12925494 130 18339920399640412169 13140716 1 18337097991096576138 13402501 40 18411135818466701197 13785724 45 17688024211280402002 13878862 14 18046039615694455317 13944108 23 17691687788498226245 14528608 73 18342171159654383637 14790565 3 18408327704407703693 15196674 1 18408886247788261971 18608769 82 18265059221947961227 18681886 176 18129370523642190922 19611394 137 17823155569629361273 20715895 44 18193552268983192473 21033648 144 18262226747341096981 21033648 29 18270111434996633920 21133410 127 18043239348120475060 21236236 1 18411701011284237303 21279426 13 18341337708360515758 21421861 104 17677884626812406746 21859007 373 17244120645514564581 221357 26 18202566155085320976 22393880 68 18343582975133278774 23559900 14 18412259540909274080 3004659 81 18335705988782014446 3298306 158 18201721747287416950 335352 9 18337673010546649550 338550 245 18261396684391426844 350125 39 18337390448331133485 3545911 37 18408887321915064949 4073 2 17895202124810463146 4214541 1 18409167697237651565 474 4 17967536787040624612 495365 180 17560791169876530344 5104073 3 18408321094738132355 5265222 85 18121515793757992884 5776283 40 18048610497567316644 59755656 215 18337956692482039332 7808743 9 18191868044707903696 > 536.92 12.97 3.35 0.92 4.21 0.87 0.16 -6.77 -1.48 0.43 0.35 -0.97 -0.47 0.43 > 1219.866 > 278.4 > 2 5 10 $$$$