70789786 -OEChem-04262422333D 55 57 0 1 0 0 0 0 0999 V2000 3.9048 1.1033 1.6719 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2700 1.0001 -2.7711 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4369 2.4345 1.4780 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7629 0.5415 2.9974 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8692 -0.4795 1.3705 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7836 0.0034 0.6941 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5723 0.4443 -0.3448 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8995 0.1579 -0.8979 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -1.9776 -1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9488 -0.4786 -1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5092 -2.3096 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8736 0.3673 -0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4406 -1.4356 0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7866 -2.8134 -1.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3300 1.0290 0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3828 0.0931 1.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0327 1.9070 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1382 0.0351 0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7882 1.8488 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 0.9127 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9770 -0.5818 0.1957 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4399 0.8527 -1.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4367 -1.7099 1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4751 -0.2967 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7452 0.7044 0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6199 1.1942 -2.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5966 0.4827 -1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7305 -3.0294 0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7345 -2.2222 -1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9929 -0.2279 -2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9281 -0.2300 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4648 -2.1600 0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2397 -3.3653 0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1421 1.4229 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9175 0.1902 -1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4650 -1.6592 0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4028 -1.6769 1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7520 -2.6117 -1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8839 -2.5932 -2.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5744 -3.8826 -1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5941 -0.6027 2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7535 2.6459 -0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5816 -0.7068 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5876 2.5606 -1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1957 -0.8793 -0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5175 -1.8586 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2601 -1.4339 2.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5491 1.0458 1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8239 0.5521 0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4474 1.5114 -0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9027 1.5270 -3.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6561 -2.9715 1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8751 -3.3327 -0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1403 -3.8177 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5252 0.2667 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 5 24 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 22 1 0 0 0 0 7 27 2 0 0 0 0 8 24 1 0 0 0 0 8 27 1 0 0 0 0 8 55 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 19 2 0 0 0 0 17 42 1 0 0 0 0 18 20 2 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 45 1 0 0 0 0 22 26 2 0 0 0 0 23 28 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > 70789786 > 1 > 1 125 141 135 76 18 88 25 29 75 10 120 34 72 95 22 77 129 140 83 123 118 110 67 133 71 97 51 116 84 59 61 85 136 114 60 109 115 2 131 117 100 62 26 46 69 53 127 82 111 104 86 49 36 24 98 119 66 105 43 63 64 70 78 138 30 130 142 44 55 93 16 99 134 113 108 126 73 32 31 137 79 68 122 40 58 74 17 106 81 128 20 13 39 57 12 9 96 41 54 139 80 21 37 33 35 14 11 89 124 94 15 92 50 107 19 101 121 27 90 132 47 87 56 91 8 102 52 23 48 38 42 112 3 103 65 28 7 5 4 45 6 > 27 1 1.45 12 0.36 13 0.36 15 -0.01 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 0.05 21 0.06 22 0.17 24 0.57 26 -0.11 27 0.44 3 -0.65 4 -0.65 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 51 0.15 55 0.37 6 -0.85 7 -0.57 8 -0.49 > 8.2 > 9 1 25 hydrophobe 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 2 7 22 26 27 rings 6 15 16 17 18 19 20 rings 6 6 9 10 11 12 13 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 04382A9A00000001 > 43.1829 > 45.689 > 10 15 16558191631160532193 10533779 1 12686249330794047158 10554248 39 15841544180723311845 10595046 47 15574988434244622028 10692045 39 16486982777804058567 11408170 132 15285625617747455159 11638347 137 18131635600112001559 11963148 33 17385990798218669931 12107183 9 15770055016905311348 12120059 20 16951702474316750417 12422481 6 18341051930006572311 12616971 3 16988833982297569372 13533116 47 17775000202653298256 13553643 44 18261971686282745523 13673619 4 18335140860515341780 13690498 29 17458060444166139487 13782708 43 18334852853389109447 14117953 113 17822002160837522807 14251764 30 18335139791236958701 14347424 109 16558742413033715362 14528608 73 15285640954674436468 14556957 393 14129055881661687935 14767858 380 15574716897800836247 14955137 171 18409449206695809909 15082195 135 14779555590868482012 15131766 46 17272270625529671025 15238133 3 13830130615560704368 15301273 46 18409165507268554461 15350500 55 9150875167349587894 15352257 5 18408606963514274487 15361156 5 16805325475417617509 1577012 14 16200144439429406905 16120349 189 11820150780273448990 173720 79 15482672381577929385 195137 95 10231754444815535422 20157964 124 11602821289850501752 20554085 129 12103563052941604111 20715895 44 10807933765044077854 21150785 3 15430042053832198574 21196832 93 14418716808487895897 21315759 148 18411129251487969177 21344244 181 18335709321265770938 21421861 104 16630804405387458700 21774942 28 9510920153531694707 21781051 124 18186804660491720234 21814621 53 18130782348396342809 21859007 373 16701468836462613249 22033318 11 16987743271358276067 2303208 19 18408034109223246269 23081809 10 15068612752361677773 23522609 53 16227180180341900333 23559900 14 15141248797269780525 2748736 6 13326857747254740299 2838139 119 11671783763293904139 34797466 226 17894914048906881420 3680242 22 15697999660413463091 404807 78 17895490201648396906 4072396 5 13758354470962168724 44249763 50 9511167543763664257 46194498 28 18186519913198056972 465052 167 18202567259440042486 504579 68 14345793812487793306 5104073 3 15913033374324599063 513202 73 17917711245413581017 54076057 127 18200594812942198440 563151 248 17275102856055784671 58260988 647 18201166451424821714 6058803 2 15552164917767408092 6201460 15 16762281549254024774 6700243 42 17532936000253745102 70634741 139 12180144085462392521 86090 222 18410294679561428698 9831232 110 18260265231065782383 > 551.37 21.84 2.53 2.28 22.03 1.4 -0.12 16.04 -1.38 0.11 -0.61 -3.07 -0.37 4.16 > 1127.464 > 320.7 > 2 5 10 $$$$