60193582 -OEChem-04252407443D 79 84 0 1 0 0 0 0 0999 V2000 -3.0415 -3.6449 -0.9076 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0694 2.5491 2.9275 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1266 -4.8388 -0.0911 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2229 -3.7143 -2.3435 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9883 -3.2327 -0.4216 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6954 4.0251 -0.0823 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9347 0.2709 1.2186 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4416 1.6710 0.5478 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.5731 -2.8299 -0.5653 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9585 0.4335 0.6916 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5704 -0.9361 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1766 0.3456 0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1825 -1.2356 -1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 -2.1581 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0720 -0.7074 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8330 1.7501 1.0492 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5963 0.5153 0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2743 -1.6624 -1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3281 -2.5373 0.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1882 -1.5687 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3285 2.1412 -0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3493 -0.8271 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8309 1.9739 2.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 -2.9041 -0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6371 -1.3549 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 3.6322 -0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2041 -2.4765 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6194 -3.4449 -0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7513 -2.6801 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5088 4.5035 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7209 4.1394 -1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7107 -1.4759 -1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6153 -2.5540 1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3218 5.8822 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 5.5182 -1.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6285 -0.5529 -0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5332 -1.6312 1.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8866 6.3897 -1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0398 -0.6306 0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1089 -2.3978 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6834 4.9873 0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4108 1.2680 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2695 0.2396 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2159 0.3788 0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8126 -2.0487 -1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3880 -0.3806 -1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.9620 2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7468 -3.0342 0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3642 2.6026 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9479 -0.8303 -1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4137 -1.9404 -2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5354 -3.4279 1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9712 -1.7254 1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5892 1.1872 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 1.9041 -1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0455 1.6392 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6860 1.0463 3.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0485 2.6859 2.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4728 -3.5229 -0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4779 -0.7077 0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7225 -4.4752 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0509 2.6927 3.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5255 3.4746 -1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4014 -1.3953 -2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2333 -3.3234 1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0684 6.6192 -0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8484 5.9132 -1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9807 0.1987 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8493 -1.6960 2.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0334 7.4631 -1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0094 -2.9961 -0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1273 -2.0924 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1588 -1.5426 -0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3504 5.6123 1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0072 5.5798 -0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5599 4.4315 0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1128 1.8983 0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9689 0.8245 -0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6001 1.9192 -0.0285 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 9 1 0 0 0 0 1 27 1 0 0 0 0 2 23 1 0 0 0 0 2 62 1 0 0 0 0 5 29 1 0 0 0 0 5 40 1 0 0 0 0 6 30 1 0 0 0 0 6 41 1 0 0 0 0 7 39 1 0 0 0 0 7 42 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 21 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 10 54 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 18 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 19 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 16 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 26 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 25 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 28 2 0 0 0 0 24 59 1 0 0 0 0 25 29 2 0 0 0 0 25 60 1 0 0 0 0 26 30 1 0 0 0 0 26 31 2 0 0 0 0 27 32 2 0 0 0 0 27 33 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 30 34 2 0 0 0 0 31 35 1 0 0 0 0 31 63 1 0 0 0 0 32 36 1 0 0 0 0 32 64 1 0 0 0 0 33 37 2 0 0 0 0 33 65 1 0 0 0 0 34 38 1 0 0 0 0 34 66 1 0 0 0 0 35 38 2 0 0 0 0 35 67 1 0 0 0 0 36 39 2 0 0 0 0 36 68 1 0 0 0 0 37 39 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 42 79 1 0 0 0 0 M END > 60193582 > 1.2 > 1 101 13 90 82 55 117 51 91 35 76 17 118 65 54 69 87 104 39 58 81 99 29 97 45 113 88 19 114 116 34 46 77 86 89 44 15 18 115 92 106 49 100 57 25 20 37 26 74 50 71 93 102 42 4 27 52 59 66 96 98 22 60 110 79 109 31 108 107 30 78 10 12 103 36 94 23 38 105 43 24 56 41 48 63 84 67 32 14 95 80 28 73 8 11 2 72 16 85 7 62 70 75 47 9 53 21 61 83 33 111 68 64 6 112 40 5 3 > 52 1 1.45 10 0.03 11 0.18 12 0.27 15 -0.18 16 0.45 17 -0.33 18 0.36 19 0.36 2 -0.68 21 0.41 22 -0.15 23 0.28 24 -0.15 25 -0.15 26 -0.14 27 -0.01 28 -0.15 29 0.08 3 -0.65 30 0.08 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.08 4 -0.65 40 0.28 41 0.28 42 0.28 5 -0.36 54 0.27 59 0.15 6 -0.36 60 0.15 61 0.15 62 0.4 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.36 70 0.15 8 -0.81 9 -0.85 > 9.6 > 16 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 5 10 15 17 20 22 rings 6 20 22 24 25 28 29 rings 6 26 30 31 34 35 38 rings 6 27 32 33 36 37 39 rings 6 8 11 12 15 16 17 rings 6 9 11 13 14 18 19 rings > 42 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967B2E00000001 > 131.8475 > 81.391 > 10653451 467 18128815252984214999 10815517 723 18341898429204733473 11297750 10 18341601583094082240 11331351 85 18410293605887390406 12218070 45 18199479761964957993 12788726 201 18189327979537445882 12857493 111 18408323272903884904 13008946 267 18196093471988441632 13590594 115 18409451375442907931 140371 6 18264764553095519776 14117953 113 18339645530502269989 14675019 173 18335424556000563789 15081414 286 18336541741439738348 15082195 135 17977653535520617487 15198563 99 18264491680901198428 15276724 80 18342737369599298102 15444296 121 18337119981972807299 15444296 9 17916589709093447582 15664445 248 18123483919323759628 15775530 1 17983824910041145144 15781502 13 18055370054266832900 16087824 20 18265053527570367149 16990350 14 17905051709107955237 16993438 75 18048321042002540009 17627616 140 17976545228332633617 19302320 297 18339098008213645129 23559900 14 18265610068710253626 24771293 8 18126274484235744520 25223398 141 18191022305069172421 3103668 31 18190740821708320501 3534868 343 17264387217415854543 4144715 1 18117002285240760835 4516262 110 17686899832386944525 46939830 39 18341619221702152273 6058803 2 17912647105626272023 6086070 43 17972001930196244863 6700243 42 17984454908998303854 > 818.03 14.72 9.22 1.65 2.15 16.21 -0.55 -17.38 -1.89 -1.08 4.02 0.22 0.56 -0.14 > 1770.855 > 452.4 > 2 5 10 $$$$