69150168 -OEChem-05092407223D 60 62 0 0 0 0 0 0 0999 V2000 -5.7921 -0.2563 -0.1067 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4573 2.4680 0.3314 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0881 -2.1193 -0.5231 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5534 -4.2578 0.4916 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2624 -0.2126 -0.2476 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7277 1.9517 0.1301 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1031 -3.0352 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3197 -3.3463 1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2270 -3.9399 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9819 -0.7238 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 0.0335 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1743 -2.6360 -1.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9562 1.4084 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4293 -0.5235 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -3.0643 0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1768 -5.3149 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0919 2.1991 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5467 0.2899 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3147 1.1118 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3775 1.6527 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6389 1.7048 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8064 1.0305 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1494 1.6348 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3561 -0.7213 1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0020 3.0602 -0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3308 2.8788 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2391 0.9627 -0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6020 3.4510 0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5103 1.5346 -0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6918 2.7788 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -2.6145 1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6117 -3.9681 0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2575 -4.0487 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7664 -2.4292 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7332 -4.8564 -0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3038 -3.2797 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1653 -3.7308 -1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3297 -2.2854 -2.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0988 -2.3048 -2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5855 -1.5861 -0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3881 -3.3033 0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5461 -2.6459 -0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9836 -2.2836 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2912 -5.0254 -1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1663 -5.5656 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5825 -6.2344 -0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9786 3.2683 0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6358 2.7798 0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7953 -0.0412 -0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3507 -1.1230 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4554 0.1015 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7396 -1.5186 1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8581 3.6752 -0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3455 2.2885 -1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2592 3.7010 -1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5165 3.4286 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1163 -0.0075 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7448 4.4174 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3590 1.0114 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6817 3.2236 0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 24 1 0 0 0 0 2 20 1 0 0 0 0 2 25 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 10 2 0 0 0 0 5 19 1 0 0 0 0 6 13 1 0 0 0 0 6 19 2 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 20 1 0 0 0 0 17 47 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 3 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 27 29 2 0 0 0 0 27 57 1 0 0 0 0 28 30 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 M END > 69150168 > 1 > 1 23 25 49 31 36 2 5 7 21 20 14 16 47 45 9 40 27 46 30 11 43 48 33 17 6 37 44 26 15 35 18 8 4 28 42 29 24 3 34 39 10 32 41 22 38 13 19 12 > 37 1 -0.36 10 0.41 12 0.37 13 0.31 14 -0.15 15 0.27 16 0.27 17 -0.15 18 0.08 19 0.65 2 -0.36 20 0.08 21 -0.18 22 -0.18 23 0.03 24 0.28 25 0.28 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.84 30 -0.15 4 -0.81 40 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 60 0.15 7 0.37 9 0.27 > 9 > 8 1 1 acceptor 1 2 acceptor 1 4 cation 3 3 5 10 cation 3 5 6 19 cation 6 11 13 14 17 18 20 rings 6 23 26 27 28 29 30 rings 6 5 6 10 11 13 19 rings > 30 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 041F25D800000001 > 126.0789 > 40.773 > 10050765 1 18338235939341517713 10190206 1 18127679646720666783 10290309 65 18409440376385785916 10940486 97 17901108843594664500 11135609 187 18264187257956254085 11578080 2 17605543359238366157 12788726 201 17979902032578317690 12977781 61 17823442447232182755 13140716 1 15386127968137115393 13540713 4 18115593635210323337 13540713 5 18129655285065019581 138480 1 17978227163211090058 14028597 1 17845954973559263201 14415361 192 16881595135108629898 14659021 117 17622710343346546774 14790565 3 18411136913698945680 15347591 1 18266740187350887429 15400415 2 18338516451908580560 15439362 3 18264204721298852561 15664445 248 17839752465095515662 15775530 1 17463105973686770413 15927050 60 18340767130134454103 16067689 134 17334231030564103952 16719943 64 18265331884258344338 167882 2 18338233748027196259 21033648 29 18341038722423383760 21360443 120 18334863818583053966 22311459 1 18337954614540910881 23559900 14 18121492454541774067 249999 5 18338234860539803186 3178227 256 18267037218329801745 3383291 50 18050000300969249586 3411729 13 18336828602221243603 5080951 261 17610590358270924784 5104073 3 18338248046775198105 5265222 85 18193285311027669068 5385378 56 18410866446992154451 5776283 40 18337125492896194838 6376802 90 17822003169974846285 6669772 16 18411703196657973142 7288768 16 17967811695334652290 9981440 41 18335988669752940227 > 585.72 15.24 6.37 0.93 2.37 8.67 0.15 -16.83 -0.54 6.64 -0.37 -0.32 0.41 0.51 > 1237.612 > 329.2 > 2 5 10 $$$$