70036098 -OEChem-05072403023D 84 87 0 1 0 0 0 0 0999 V2000 2.2484 -2.8095 4.3376 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1601 0.5154 -0.6692 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8798 0.2663 -2.4729 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4465 2.8493 -1.2751 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 -1.0573 -0.2058 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9709 3.6238 0.6372 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9382 -3.4092 -1.0724 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1258 -1.1152 2.0928 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7027 0.5959 0.7143 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9531 1.4376 0.5049 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5322 2.0327 -0.9971 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3377 1.0556 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.9155 0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5604 0.3744 1.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5833 1.7760 -0.1859 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0466 -0.5771 -0.4200 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9505 1.0331 -1.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7390 1.6786 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3825 -0.3803 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -0.5796 1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0771 2.0622 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7185 2.8240 -0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3786 -1.8622 -0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1606 0.2679 2.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1766 -1.5444 1.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7595 -0.7136 3.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7586 -1.6091 3.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -2.0393 -0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6845 2.8933 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1609 -2.8693 -1.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 -3.2234 -1.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5657 -4.0534 -1.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1882 -4.2304 -1.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9106 1.8098 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6307 0.9085 -1.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5486 2.5057 0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6268 1.3990 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4981 -1.3934 0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9887 0.7030 -1.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9067 2.3002 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0789 1.1802 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 0.1502 -2.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4654 -4.6486 -1.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3633 0.0571 0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8428 -0.1002 1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6629 2.0581 1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3560 2.9335 0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 1.8319 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9012 -0.4442 -1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9363 2.0473 -2.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9670 0.5799 -1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7655 2.6989 -0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5047 1.0966 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0291 1.7260 0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4737 -0.9453 0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2067 -0.9438 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5624 -0.3894 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6702 2.6383 -1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1461 3.8273 -0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9052 0.9679 3.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 -2.2788 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2262 -0.7531 4.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5855 0.2938 -3.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 -2.7466 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1759 -4.8372 -2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1202 1.4901 -1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2042 -5.1754 -2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0660 3.2186 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5539 -0.0004 -1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4836 -0.5245 1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0647 -2.2436 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5393 -1.6040 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3931 2.8463 1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5923 0.9667 -0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5282 2.1175 0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5767 0.8394 -3.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1648 -0.4792 -2.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6801 -0.5118 -3.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 -4.7660 -2.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0708 -5.4968 -0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5463 -4.6247 -1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9774 -0.8942 0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8738 0.2740 1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0909 -1.2128 2.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 63 1 0 0 0 0 4 21 2 0 0 0 0 5 28 1 0 0 0 0 5 38 1 0 0 0 0 6 29 2 0 0 0 0 7 31 1 0 0 0 0 7 43 1 0 0 0 0 8 45 1 0 0 0 0 8 84 1 0 0 0 0 9 45 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 11 29 1 0 0 0 0 11 34 1 0 0 0 0 11 66 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 20 2 0 0 0 0 14 24 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 48 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 25 1 0 0 0 0 22 29 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 28 2 0 0 0 0 23 30 1 0 0 0 0 24 26 2 0 0 0 0 24 60 1 0 0 0 0 25 27 2 0 0 0 0 25 61 1 0 0 0 0 26 27 1 0 0 0 0 26 62 1 0 0 0 0 28 31 1 0 0 0 0 30 32 2 0 0 0 0 30 64 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 65 1 0 0 0 0 33 67 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 39 1 0 0 0 0 35 42 1 0 0 0 0 36 40 2 0 0 0 0 36 68 1 0 0 0 0 37 39 2 0 0 0 0 37 40 1 0 0 0 0 37 41 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 39 69 1 0 0 0 0 40 73 1 0 0 0 0 41 44 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 44 45 1 0 0 0 0 44 82 1 0 0 0 0 44 83 1 0 0 0 0 M END > 70036098 > 1.4 > 5 56 11 60 62 34 57 13 29 14 15 35 19 54 58 61 30 44 38 18 25 36 23 21 26 55 49 8 39 52 47 9 24 22 43 40 37 27 32 7 28 42 46 12 41 4 53 6 2 31 59 45 48 51 16 10 1 50 33 20 3 17 > 54 1 -0.18 10 -0.48 11 -0.55 13 0.3 14 0.12 15 0.34 16 0.57 17 0.28 2 -0.56 20 -0.14 21 0.57 22 0.06 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 0.18 28 0.08 29 0.57 3 -0.68 30 -0.15 31 0.08 32 -0.15 33 -0.15 34 0.12 35 -0.14 36 -0.15 37 -0.14 38 0.28 39 -0.15 4 -0.57 40 -0.15 41 0.14 42 0.14 43 0.28 44 0.06 45 0.66 5 -0.36 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.4 64 0.15 65 0.15 66 0.37 67 0.15 68 0.15 69 0.15 7 -0.36 73 0.15 8 -0.65 84 0.5 9 -0.57 > 13.8 > 16 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 12 18 19 hydrophobe 3 8 9 45 anion 6 14 20 24 25 26 27 rings 6 23 28 30 31 32 33 rings 6 34 35 36 37 39 40 rings 7 2 10 14 15 16 20 21 rings > 45 > 0 > 2 > 0 > 0 > 0 > 1 > 6 > 042CAA8200000005 > 167.9783 > 81.295 > 10908659 184 18411973642907215073 12422481 6 17766523920937505651 12788726 201 17977359939961983462 131258 38 16950553351342871499 13726171 33 18055062418475815800 13751561 76 18334867073836384003 14294032 229 18058727048177418631 14840074 17 18261104158517059460 14904385 31 18413107265075669011 15001296 14 18264755722743310708 15131766 46 14998001158855687788 15297060 5 18059852891652950486 15392192 104 18272374183784392331 19319366 153 17822281367706848400 1979834 28 18271522010173686329 21033648 29 17845357994532579818 21814621 53 15123215693639342559 22149856 69 18129675106629157273 25222932 49 17749392533565798201 27425 322 17822304530555367652 4461854 278 18342184396881194735 6287921 2 17912911799584663869 6523845 18 17989211434237173577 > 871.03 19.55 4.88 3.02 34.19 4.35 2.96 -9.68 6.45 0.02 -2.38 -2.82 2.86 -1.43 > 1849.375 > 486.1 > 2 5 10 $$$$