51342417 -OEChem-05092407273D 56 59 0 0 0 0 0 0 0999 V2000 1.4681 -2.2748 0.5676 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2371 -0.2877 -1.2646 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0294 -2.6891 -1.1099 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2311 0.9463 0.3449 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0860 -0.2331 -0.9551 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3516 -0.6157 -0.3379 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1901 -1.3671 0.8248 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 0.9471 -1.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 -0.9106 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3283 2.2051 -0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2019 -0.7342 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1467 -1.9362 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1357 2.9083 -0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5027 2.6708 -0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1987 -1.5148 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2243 -2.6422 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6379 -1.0827 0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1174 4.0772 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4845 3.8396 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2918 4.5428 0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5806 -2.2487 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4912 -1.5553 -0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 -0.2091 1.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4730 -0.7790 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8270 -1.1542 -0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4560 0.1920 1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3095 -0.2806 0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9373 0.0925 1.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2717 -1.0711 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9992 0.3798 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2004 0.6719 1.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5348 -0.4916 -0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9955 0.6044 -0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5962 1.0112 -2.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3202 0.8401 -2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7865 2.5582 -1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4424 2.1419 -0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1616 -2.5395 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9001 -1.5484 1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1736 -3.5165 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 4.6248 0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3994 4.2033 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2778 5.4532 1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1272 -2.2344 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4651 0.1689 2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6737 -1.1008 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4913 -1.5216 -1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8315 0.8729 2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3247 0.3288 2.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9813 -1.7345 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3494 0.0320 0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5566 1.3502 2.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1038 -0.7607 -1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5051 0.9393 -1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2351 -0.4641 -0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9459 1.1437 -0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 11 2 0 0 0 0 3 21 2 0 0 0 0 4 30 1 0 0 0 0 4 33 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 9 2 0 0 0 0 6 15 1 0 0 0 0 7 21 1 0 0 0 0 7 24 1 0 0 0 0 7 46 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 16 2 0 0 0 0 13 18 1 0 0 0 0 13 36 1 0 0 0 0 14 19 2 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 21 1 0 0 0 0 16 40 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 20 2 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 23 26 2 0 0 0 0 23 45 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 51 1 0 0 0 0 28 31 1 0 0 0 0 28 49 1 0 0 0 0 29 32 2 0 0 0 0 29 50 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 M END > 51342417 > 1 > 1 13 66 43 70 22 29 49 10 68 53 55 25 62 42 47 14 8 36 41 61 15 51 44 17 67 69 34 52 21 63 18 46 16 65 57 58 33 24 35 3 54 39 9 40 59 37 6 38 50 60 4 20 32 19 2 64 7 27 23 31 30 48 45 56 5 26 11 28 12 > 49 1 -0.24 10 -0.14 11 0.62 12 0.12 13 -0.15 14 -0.15 15 0.39 16 -0.14 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.62 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 -0.15 32 -0.15 33 0.28 36 0.15 37 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.42 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.7 7 -0.55 8 0.44 9 0.65 > 8.4 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 5 9 11 12 rings 6 10 13 14 18 19 20 rings 6 17 22 23 25 26 27 rings 6 24 28 29 30 31 32 rings > 33 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 030F6C5100000001 > 103.1121 > 40.599 > 10006869 2 18192419784664865850 10050765 1 18122344846378277207 10258939 38 14779535739488091338 10674148 151 14129061417430867716 11146851 88 18413110555115433739 12107183 9 18412546539160998043 13008946 113 18044098080235054836 13383665 225 18265638545582467516 13878862 14 18261380175333661453 14028597 1 17603861153434091730 14117953 113 18413673495645528927 14395042 24 18261106384191229192 14675019 173 17458347454876381005 14849402 71 18264494047143685484 15461852 350 17060334150285285207 15840311 113 17632571673856867888 15849732 13 18131632287637389638 16087824 20 18336828585479380333 17980427 23 18060137673538305599 21033648 29 17703209816070037274 21057603 192 18129104412491647800 21304253 13 18412825806983408824 21344244 181 11241969253264273456 22122407 14 18338532846462972545 23516275 137 13768487475297337065 24771293 8 18202007594624983937 24893992 56 18334297600439218955 249057 3 18411419527269322547 3178227 256 17822014198343398003 335352 9 18335422378605385783 4144715 1 17972604556572036002 6081469 158 18271807887523926954 6086070 43 18269568297684715471 6371009 1 18343308050757453577 6371380 46 18113617910797936115 9961470 85 18196647617184351977 > 650.42 22.87 4.23 1.3 10.6 5.94 -0.1 -5.24 -4.38 -2.19 -0.09 0.26 0.11 -0.16 > 1398.027 > 359.2 > 2 5 10 $$$$