54637371 -OEChem-05052403353D 72 75 0 1 0 0 0 0 0999 V2000 -8.3372 -2.8612 1.5689 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2233 -0.9608 -1.5362 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0257 4.4297 0.2449 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3978 -0.1357 0.6076 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3156 -2.9795 0.2775 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4387 -2.1385 -1.8519 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6547 -0.0577 -2.5853 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7950 2.2495 -1.6882 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4361 -0.0675 -0.3122 N 0 0 1 0 0 0 0 0 0 0 0 0 5.8560 -0.7569 -0.3507 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2765 2.7781 0.5290 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0933 -1.6795 -0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8528 -0.5470 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1527 -1.9624 0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 2.2192 -0.7031 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7620 1.3871 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1556 3.3026 0.3304 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6562 -1.8847 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9219 -0.8345 0.8743 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2905 3.8044 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8526 2.8048 -2.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4658 -1.2739 0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0677 -0.1203 2.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4890 -0.6193 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6627 -1.4957 -0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4879 0.7241 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8422 1.9965 -0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 -0.3569 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8550 0.5920 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5300 2.5768 1.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7569 -1.6934 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3856 -1.5658 0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0718 5.1386 1.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8140 -2.8407 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6474 -0.5730 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9503 -3.2630 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7838 -0.9952 0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9352 -2.3402 0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3361 -1.9335 -1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5814 -0.0299 -0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3600 0.0813 0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8508 -2.2795 1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0840 -2.3960 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 1.5384 -0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0506 1.6503 0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6494 1.6313 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2476 2.8569 1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5080 -1.7554 0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4561 4.1287 -0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5043 4.6850 0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7425 3.4428 -2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0188 2.0070 -2.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 3.4026 -2.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 -1.9444 1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3770 -1.8126 -0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3175 0.0708 -0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1160 0.1214 2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7207 -0.7658 3.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4827 0.8009 2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4177 1.4306 -0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 3.5507 2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 1.9847 2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6746 2.0664 2.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1816 -2.6616 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8613 -2.4292 1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8049 5.9437 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1135 5.5981 1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4066 4.4893 2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0620 -3.5798 -0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5601 0.4760 -0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0548 -4.3140 0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5445 -0.2657 0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 9 1 0 0 0 0 2 25 1 0 0 0 0 3 17 1 0 0 0 0 3 33 1 0 0 0 0 4 22 1 0 0 0 0 4 28 1 0 0 0 0 5 18 2 0 0 0 0 8 27 2 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 10 18 1 0 0 0 0 10 24 1 0 0 0 0 10 56 1 0 0 0 0 11 20 1 0 0 0 0 11 27 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 15 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 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 29 2 0 0 0 0 24 31 1 0 0 0 0 25 34 2 0 0 0 0 25 35 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 28 32 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 32 2 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 36 1 0 0 0 0 34 69 1 0 0 0 0 35 37 2 0 0 0 0 35 70 1 0 0 0 0 36 38 2 0 0 0 0 36 71 1 0 0 0 0 37 38 1 0 0 0 0 37 72 1 0 0 0 0 M END > 54637371 > 1 > 1 26 14 23 5 19 16 2 9 22 21 25 24 18 3 4 8 11 15 12 17 10 20 13 7 6 > 48 1 -0.18 10 -0.55 11 -0.66 12 -0.1 13 -0.2 14 -0.2 16 0.36 17 0.28 18 0.63 19 0.36 2 1.45 20 0.3 22 0.28 24 0.12 25 -0.01 26 0.09 27 0.54 28 0.08 29 -0.15 3 -0.56 30 0.3 31 -0.15 32 -0.15 33 0.28 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.18 39 0.1 4 -0.36 40 0.1 41 0.1 42 0.1 43 0.1 5 -0.57 56 0.37 6 -0.65 60 0.15 64 0.15 65 0.15 69 0.15 7 -0.65 70 0.15 71 0.15 72 0.15 8 -0.57 9 -0.85 > 8.4 > 9 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 24 26 28 29 31 32 rings 6 25 34 35 36 37 38 rings > 38 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0341B33B00000001 > 121.5603 > 45.693 > 10076449 9 18187088377077219186 10411042 1 18410857693732948833 117089 54 18334581295365843499 11756154 67 18410014347040126551 12166972 35 17821447984441399886 13560911 43 18260825999550266386 13631057 29 18335701599182824776 13690498 29 18411973638184933950 13811026 1 18410284839611225648 14068700 675 18335423473748121556 14114211 68 17608668423881227548 14279260 333 18262791866396264882 14955137 171 18339645672114474919 15131766 46 15695152020066665368 15890870 6 18049154477040620989 16992752 21 18411709777164535924 17686467 74 18342731932613293792 19246450 95 18059306370803985667 20554085 129 11386644182604340342 20775438 99 17618200137553859231 20775530 9 18337093631804860973 21236236 1 18265052436811989880 21267235 1 18409168818298241686 21927370 108 17967827028462402393 25269216 80 15719388452457911543 2747138 104 18413099572725815322 3388396 114 12324506637267568391 354706 132 16660640722817354087 3552219 110 18334023799519449069 484989 97 17822863098935668011 5171179 24 18130773574169027712 54039377 194 18408606972067221150 57527295 17 17530955839714438723 5969126 39 18341327817335617436 70251023 43 18335703870545297993 9896288 288 18056765329958818489 > 737.58 21.33 5.28 1.59 26.22 6.66 -0.29 -30.02 2.64 -3.97 1.28 -1.88 0.58 0.65 > 1526.057 > 423.9 > 2 5 10 $$$$