2313551 -OEChem-04252407533D 50 52 0 1 0 0 0 0 0999 V2000 -2.8851 -0.3597 1.2522 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0723 1.8658 -0.0974 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1275 2.8258 -0.1067 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8662 1.8897 1.7118 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2487 -0.2115 2.5392 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1898 -0.9626 1.1194 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5553 -3.4709 -0.5081 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8033 -1.1674 0.1972 N 0 0 1 0 0 0 0 0 0 0 0 0 0.9458 -1.3354 0.3995 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1563 -2.3980 0.7302 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0010 -3.6420 0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4866 -3.7513 -0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2256 -1.2663 -1.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1497 -2.4578 -1.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2084 -2.4807 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9280 1.2236 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1359 1.7196 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7539 1.9487 0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2722 -1.0496 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1704 2.9718 -0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7886 3.2009 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9969 3.7124 -0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8484 0.1547 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9664 -1.9811 -0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1560 0.4354 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0337 5.0515 -1.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 -1.7005 -1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8686 -0.4923 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7924 1.7272 0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0035 -2.3084 1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8829 -3.6101 1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 -4.5518 0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1991 -4.5800 -1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6513 -3.9909 -1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3287 -1.3682 -1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7152 -0.3522 -1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3990 -2.5406 -2.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0986 -2.3234 -0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4927 -0.6077 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0630 1.1641 0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8069 1.5634 0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1182 3.3606 -0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8678 3.7693 -0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2932 0.8784 0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5755 -2.9355 -1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0904 5.2660 -1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8270 5.1010 -2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2112 5.8310 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8300 -2.4221 -1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8880 -0.2919 -1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 29 1 0 0 0 0 7 15 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 18 21 2 0 0 0 0 18 41 1 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 26 1 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 24 27 1 0 0 0 0 24 45 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > 2313551 > 0.8 > 1 66 41 183 33 125 4 186 74 88 83 30 139 120 77 82 130 118 112 31 98 52 159 73 185 23 90 93 109 173 42 136 5 155 78 158 107 24 96 80 181 164 46 59 140 141 114 6 13 166 97 137 12 54 175 167 81 27 91 121 119 86 89 117 143 51 39 87 15 128 71 61 21 32 131 142 56 160 44 163 147 60 184 111 34 113 172 126 178 150 92 145 102 174 124 55 138 37 26 154 116 75 101 182 169 17 104 22 76 165 95 25 152 171 144 36 58 157 28 45 115 190 20 129 70 134 84 105 149 179 68 16 123 100 63 57 8 135 132 85 69 148 35 47 40 146 187 176 177 151 53 2 162 18 99 122 79 170 50 110 38 67 156 103 127 180 62 188 153 29 65 19 72 3 7 48 49 133 108 9 106 94 10 189 11 64 161 43 168 14 > 35 1 1.45 10 0.42 13 0.36 15 0.57 16 -0.01 17 -0.15 18 -0.15 19 0.12 2 -0.34 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.14 26 0.14 27 -0.15 28 -0.15 29 1.16 3 -0.34 39 0.37 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.65 50 0.15 6 -0.65 7 -0.57 8 -0.85 9 -0.55 > 7.2 > 7 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 6 16 17 18 20 21 22 rings 6 19 23 24 25 27 28 rings 6 8 10 11 12 13 14 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 00234D4F00000001 > 62.0646 > 35.54 > 10439779 11 17543899114713961552 10670039 82 18123766502571285724 10871710 139 18411133671520707791 10937287 8 18193550082527957661 11014199 57 18048322437581957462 11045515 52 18054220201196069607 11595378 159 18114173177276034402 12107183 9 18118104898161758090 12788726 201 18265596823342043835 1361 2 18265606594530273349 13944108 23 16966892940266903996 14468879 13 18189060806669416705 15082195 135 17617071639877371229 15961568 22 17906173202652126276 16067690 210 17970053659789196720 18681886 176 17619054037123674547 21033648 144 18272094919882363478 21033648 29 18339358544270427552 21049683 118 16158227513247877065 21388113 180 18338517413400707580 21716022 299 14178849833546047222 21860390 5 16898764992364861935 21864079 5 18408882915131010826 21927370 108 17975989974438913523 23227448 37 18341614827834134783 23559900 14 17473252181425826217 238 59 17838332978466743659 26353 1 17554857208643188287 2838139 119 18119524332854119805 3298306 158 18121495744043981197 376196 1 17755579339872801465 469060 322 18050021178905476699 508706 21 18411415150734441272 6036956 94 17971475345340873469 6608658 132 17836371819327291428 7288768 16 17894634708243859179 7808743 9 18409727378800147104 9981440 41 18044942273082913251 > 551.26 10.98 6.02 1.37 13.68 1.91 0.34 9.33 -0.73 -5.37 -1.99 -0.72 -0.17 1.96 > 1167.626 > 311.2 > 2 5 10 $$$$