60010084 -OEChem-04252407223D 54 58 0 1 0 0 0 0 0999 V2000 6.5106 3.3929 -1.4955 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5725 3.1383 -1.1495 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7899 -1.5556 1.8483 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6172 2.7203 -0.5787 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4919 -3.8609 -0.1570 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.9015 -2.7151 -0.1578 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6714 0.3845 0.7329 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6845 2.4333 -0.1863 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1894 -3.6137 0.1024 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4513 -4.5826 -1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5104 -2.8777 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9271 -4.4067 -1.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8093 -3.2764 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3079 -1.7445 0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4689 -0.9122 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3693 -2.7188 0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8377 0.8687 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5164 -1.2785 -0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3907 -0.1612 -0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7865 1.1385 1.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4389 2.1265 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6033 0.0736 -1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5568 1.6528 0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6413 2.3361 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2164 1.3269 -1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7886 1.4155 1.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4854 2.1086 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8919 2.2159 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8581 1.6407 0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1746 1.9613 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1644 2.7694 -0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0613 -4.1837 1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1768 -4.4018 -1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2615 -5.6091 -0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6489 -2.6151 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5466 -1.9564 -0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3919 -5.3571 -1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0306 -3.7060 -2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4939 -4.0531 -0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7910 -2.4832 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3988 -2.8054 -1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8216 -1.8346 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3534 -3.4687 1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4113 -2.4148 0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6545 -2.2445 -0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5322 0.5296 2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3358 1.9928 2.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0030 2.9248 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0623 -0.7041 -1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1340 3.3025 -0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1516 1.5138 -1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 0.8237 2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6516 1.0159 1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0796 1.6128 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 28 1 0 0 0 0 2 31 1 0 0 0 0 3 14 2 0 0 0 0 4 8 1 0 0 0 0 4 27 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 41 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 7 20 1 0 0 0 0 8 23 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 54 1 0 0 0 0 M END > 60010084 > 1.2 > 1 92 110 30 72 96 105 66 75 100 67 54 87 85 23 46 10 47 77 91 93 65 34 56 50 48 25 64 21 103 15 101 2 61 104 5 80 76 73 43 109 111 14 31 49 82 53 13 70 79 28 90 29 78 24 32 84 8 62 11 69 19 36 108 20 27 74 107 37 71 58 17 88 4 52 97 3 94 16 99 38 106 6 41 102 39 57 22 98 51 83 86 81 18 45 33 26 40 12 89 9 42 7 68 59 55 63 44 35 60 95 > 37 1 -0.12 11 0.27 12 0.27 13 0.27 14 0.71 15 -0.24 17 -0.15 18 -0.15 2 -0.08 20 0.44 21 -0.15 22 -0.15 23 0.11 24 -0.15 25 -0.15 26 -0.15 27 0.14 28 0.04 29 -0.15 3 -0.57 30 -0.15 31 0.16 4 -0.02 41 0.37 45 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.73 7 0.05 8 -0.41 9 0.3 > 8 > 10 1 3 acceptor 1 5 cation 1 6 donor 1 7 cation 1 8 acceptor 5 2 28 29 30 31 rings 5 4 8 23 26 27 rings 5 5 9 10 11 12 rings 5 7 15 17 18 19 rings 6 17 19 21 22 24 25 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0393AE6400000001 > 44.5639 > 50.839 > 10190108 129 17837492222278472463 10816530 90 17973715884066156221 10864689 126 18339927142939584968 10940486 97 17902793303592423260 11093857 51 18272930493317824254 11227688 84 17767661113485209695 11285246 1 17122803109090506215 11477941 20 17333664777801899358 11513181 2 18201438112396181702 11763715 3 17259648953391157415 12156800 1 15265621145202218814 12645989 146 17695913228842949238 1361 2 18340762642230772258 13690498 29 17545055152596477316 14028597 1 17631473266462825507 14068700 675 17984698918632353546 14114206 34 17188124038782778350 14117953 113 18339073801493017262 14251757 5 17690008147194764932 14415361 192 17026273294258964698 14713325 29 18044098076002286747 15183329 4 18261669371886850173 15400415 2 18267021833303915752 15439362 3 18336827481788953117 15664445 248 18120646929678508603 15927050 60 18341331205443049727 15961568 22 17980200786483208590 16067689 302 18411981374186483887 167882 2 18409731729301123097 17627616 140 18339645646044595126 20771845 165 18187083923212185493 21057603 95 18124892152468555721 21133410 230 17828797218835822474 21344244 246 18411692206374531335 22899556 105 17914034659183098503 23559900 14 18270109115629521186 24771750 20 18410017611294217951 3298306 158 18342174526444513390 38695281 34 18410289254589634200 4017518 198 18343586278944428622 4280585 95 17978216172057626459 46194498 28 18191291703430952221 5085150 59 18341884243180949440 5265222 85 18121224448034539996 532947 4 18411700963253535507 6898599 12 17902518417195719356 9961470 85 18270671074337293994 9981440 41 18338238283628842299 > 612.02 13.11 6.66 1.35 1.9 7.86 0.03 -13.37 -5.07 -8.5 -2.15 -0.25 -0.1 -0.96 > 1317.612 > 342.2 > 2 5 10 $$$$