60192338 -OEChem-05082409263D 72 77 0 1 0 0 0 0 0999 V2000 1.1360 -4.4329 -0.2374 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2847 3.6360 -0.4756 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3670 4.3578 1.8625 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1498 -4.8782 -1.6138 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8549 -5.3536 0.8426 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7741 3.6428 -0.8340 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9826 -0.3715 -0.7607 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1815 1.8592 0.2913 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0930 -3.0798 -0.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8734 2.0911 0.1876 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0666 1.7609 -0.4207 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2214 -0.4691 0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8110 -0.9951 -1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3529 -1.6690 1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1266 0.5042 0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5324 0.3033 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5779 1.6826 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4329 2.6206 0.5144 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3706 -1.9640 -1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1368 -2.5927 1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8721 -0.1318 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6846 1.0076 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4459 3.2835 1.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8961 2.5132 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4837 -1.3755 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0654 0.9605 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 -3.6602 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8630 -1.4380 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6417 -0.2858 -0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1605 -3.5832 1.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4406 -3.1268 -0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3991 2.2397 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3867 -2.9729 1.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6669 -2.5166 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1397 -2.4397 0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4628 1.3402 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6481 3.6110 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7254 0.8450 -0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7754 1.8118 -0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9607 4.0826 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0244 3.1831 -0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5794 -0.1586 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6622 -1.5191 -1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2269 -2.2763 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5280 -1.3117 2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3011 0.6637 1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8677 0.0647 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5080 3.3983 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2787 -1.4285 -0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5090 -2.3583 -2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3471 -3.4360 1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7463 -2.0722 1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1880 3.0510 0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7316 2.5866 2.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 3.6984 2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9012 -2.2906 -0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6138 1.8941 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3224 -2.4016 -0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9857 0.7513 -0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3561 4.7686 2.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5895 -3.9887 2.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0923 -3.1736 -1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7545 -2.9116 2.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2534 -2.1013 -1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0938 -1.9630 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2771 0.2735 -0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8658 4.3555 -0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7722 0.5910 -0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4119 1.5367 -1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6912 1.3043 0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6034 1.1114 -0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1561 5.1498 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 1 27 1 0 0 0 0 2 41 1 0 0 0 0 3 23 1 0 0 0 0 3 60 1 0 0 0 0 6 24 2 0 0 0 0 7 29 1 0 0 0 0 7 38 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 24 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 10 53 1 0 0 0 0 11 24 1 0 0 0 0 11 32 1 0 0 0 0 11 59 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 19 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 20 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 23 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 25 28 2 0 0 0 0 25 56 1 0 0 0 0 26 29 2 0 0 0 0 26 57 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 30 33 1 0 0 0 0 30 61 1 0 0 0 0 31 34 2 0 0 0 0 31 62 1 0 0 0 0 32 36 2 0 0 0 0 32 37 1 0 0 0 0 33 35 2 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 36 39 1 0 0 0 0 36 66 1 0 0 0 0 37 40 2 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 39 41 2 0 0 0 0 39 71 1 0 0 0 0 40 41 1 0 0 0 0 40 72 1 0 0 0 0 M END > 60192338 > 1 > 1 69 58 20 39 61 70 52 68 34 17 5 27 13 30 22 47 14 24 63 64 62 32 55 44 19 10 37 25 60 76 9 48 54 79 78 31 41 66 67 40 29 35 59 21 56 45 11 57 4 38 23 12 49 15 3 18 75 26 7 50 73 81 71 16 33 74 72 42 80 46 36 51 43 28 6 8 77 2 53 65 > 53 1 1.45 10 0.03 11 -0.55 12 0.18 15 0.3 16 -0.18 17 -0.33 18 0.48 19 0.36 2 -0.19 20 0.36 22 -0.15 23 0.28 24 0.69 25 -0.15 26 -0.15 27 -0.01 28 -0.15 29 0.08 3 -0.68 30 -0.15 31 -0.15 32 0.12 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.28 39 -0.15 4 -0.65 40 -0.15 41 0.19 5 -0.65 53 0.27 56 0.15 57 0.15 58 0.15 59 0.37 6 -0.57 60 0.4 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.36 71 0.15 72 0.15 8 -0.66 9 -0.85 > 8.6 > 15 1 10 cation 1 10 donor 1 11 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 10 16 17 21 22 rings 6 21 22 25 26 28 29 rings 6 27 30 31 33 34 35 rings 6 32 36 37 39 40 41 rings 6 8 12 15 16 17 18 rings 6 9 12 13 14 19 20 rings > 41 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0396765200000001 > 108.7819 > 76.319 > 10050765 1 18337953364837907373 10290309 65 17903935683014012464 10675989 125 18410012147610390252 10677394 325 18197473307414385151 11135609 187 18337389439161713473 11135926 11 18410288156090999509 11763715 3 17473568861807156447 12440605 4 18198362679625968065 12522641 33 18335982055477099301 12977781 61 17604449482191126747 1361 2 18409448085724851498 14028597 1 17845116076510841737 14117953 113 18410856569295282862 14725015 67 18188199889508109346 15001296 14 18408882945043054430 15082195 135 18340210687362441110 15320467 1 17905895034974053270 15351339 4 18266166425978520570 15400415 2 18337675351188411212 15439362 3 18335699451641102477 15444296 7 18060125527972491254 15815584 197 18193581032173270527 15890870 6 18338800134318847868 15927050 60 18195525020155176582 15961568 22 17978509737683903022 16067689 302 18339929307623967439 17852330 134 18191845870524855429 21133410 38 18200333046942681536 21344244 246 18410009966321067351 23559900 14 18269259185427067243 24771750 20 18334303097490709079 283562 15 18272099305107893593 3383291 50 18124317361320856312 4017518 198 18269002041413533366 4149490 64 18187368727864197099 45266715 3 18340497737279977660 469060 322 17978794511063232826 5265222 85 17758686924177791708 6669772 16 18409450327249393710 6700243 42 16979573655035655190 99344 41 18410008879161682565 9961470 85 18339921649633247682 > 791.07 16.42 7.45 1.27 19.15 2.45 0.4 -7.92 -4.53 -12.42 0.56 -0.22 0.31 -2.47 > 1721.626 > 436.6 > 2 5 10 $$$$