69738383 -OEChem-04252404513D 54 57 0 0 0 0 0 0 0999 V2000 5.2763 -2.5725 -0.0499 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4569 -1.2052 0.9994 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7218 0.2298 2.2502 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9081 1.5654 -0.5941 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3172 -0.7233 -1.9996 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2366 -0.0357 -0.2086 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6877 2.1388 -1.0903 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4600 -1.6402 0.1737 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4555 0.1872 -0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0646 0.8736 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6547 0.1015 0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1586 1.5597 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0518 0.5198 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2954 0.4335 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1299 -0.4831 -0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1085 -0.5146 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2963 0.8575 0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2462 -1.2168 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3403 -0.5306 0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0754 -0.3466 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5434 1.2051 -0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5312 0.3384 1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0117 -0.3881 -1.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6074 1.7611 -1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4804 -0.8127 -1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1391 3.0463 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8773 -0.0012 1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3521 -0.5772 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1169 -3.1969 -0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5304 -0.4290 1.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0881 -0.1439 2.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8979 0.8858 1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2743 -1.0153 -0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0495 2.5423 -0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1182 1.4400 1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1638 0.7895 2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4153 -0.6101 -2.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2902 2.5204 -1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8761 -1.2652 -1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1169 3.5283 -0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2679 3.3653 1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0255 3.4169 1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3854 -0.8685 -0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 -1.7617 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2865 -2.2493 0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3096 -4.2749 -0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9478 -2.8933 -1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2351 -3.0425 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3338 -1.1263 1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2426 0.0815 2.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9382 0.2592 0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5605 0.4281 1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1941 -1.2248 1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6150 0.1111 2.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 29 1 0 0 0 0 2 19 1 0 0 0 0 2 30 1 0 0 0 0 3 27 1 0 0 0 0 3 31 1 0 0 0 0 4 10 1 0 0 0 0 4 21 1 0 0 0 0 4 34 1 0 0 0 0 5 15 2 0 0 0 0 5 23 1 0 0 0 0 6 20 2 0 0 0 0 6 21 1 0 0 0 0 7 21 2 0 0 0 0 7 24 1 0 0 0 0 8 20 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 23 2 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 11 22 1 0 0 0 0 12 17 2 0 0 0 0 12 26 1 0 0 0 0 13 20 1 0 0 0 0 13 24 2 0 0 0 0 14 32 1 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 22 27 2 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 28 2 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 28 1 0 0 0 0 28 43 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 69738383 > 0.8 > 1 16 41 87 84 4 57 68 98 95 40 47 85 89 60 91 64 97 25 78 94 80 73 28 38 59 46 61 26 32 74 49 39 37 96 6 83 71 86 52 93 99 17 72 81 79 82 5 33 42 90 8 15 48 9 18 92 51 19 13 66 88 23 58 50 34 77 22 65 43 44 12 75 69 7 67 31 53 24 11 21 14 62 45 56 36 76 2 29 3 70 30 54 63 10 55 27 35 20 > 39 1 -0.36 10 0.1 12 -0.14 14 -0.15 15 0.31 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.36 20 0.41 21 0.72 22 -0.15 23 0.16 24 0.16 25 -0.15 26 0.14 27 0.08 28 -0.15 29 0.28 3 -0.36 30 0.28 31 0.28 32 0.15 33 0.15 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.6 43 0.15 44 0.4 45 0.4 5 -0.62 6 -0.62 7 -0.62 8 -0.9 > 6 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 8 donor 4 4 6 7 21 cation 6 10 12 16 17 18 19 rings 6 11 15 22 25 27 28 rings 6 5 9 11 14 15 23 rings 6 6 7 13 20 21 24 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 04281F8F00000001 > 144.1181 > 55.858 > 10100884 174 17912352424105791791 10299344 5 18060697307935190710 11386260 185 8286197267319806338 11456790 92 18272094911445507969 11524674 6 17894633690933014675 12236239 1 18131070459318876365 13533116 47 18342738516402603448 13668630 136 16660360381015475520 13673619 4 16660365905050404373 13685833 64 18113616789642367692 13782708 43 16877947178649112491 14028597 1 17989209204917220922 14251764 18 17988922292569701308 14849402 71 18129382773121372233 15183329 4 18412260649047616958 15352257 5 17894352193821993363 15419008 47 17240473719515610292 15419008 91 16878488150881114389 15510794 2 17385439938708136821 15510800 12 17894635812340825546 1577012 14 17917715729702076221 19301679 30 18334582299881606661 19841028 212 16009575868838205360 2026 5 16588016875415841290 20554085 129 14907900449085953615 21130935 74 18412266168529387731 21150785 3 11746936490552757681 21267235 1 18260545603042597148 21623969 137 18186801374503731990 21781051 124 16660656158238570202 21792934 111 18335692841048851653 23522609 53 17987250004367945149 23569943 247 18264481797865737939 23576562 1 11023523810537690409 3004659 81 13767924620349438820 3178227 256 18114470023850922217 3383291 50 17894349981781987091 34797466 226 16153718655725136236 3663271 9 17988643029854614743 394071 54 18410293627414824696 4073 2 18268708496914348230 4093350 32 17418380160236298430 4403749 210 13398335919802622381 5104073 3 18267017267937595280 58083652 198 18339629118767879485 5937810 71 11959469851595374603 636775 72 15195294101827324475 636775 8 16660366965516702346 86090 222 17894921685290441370 9962374 69 18261943155177546006 > 595.45 26.25 2.18 1.58 11.62 0.29 0.28 4.63 16.07 -5.25 -0.33 3.03 -0.02 -0.83 > 1311.469 > 319.8 > 2 5 10 $$$$