24825424 -OEChem-05062407373D 68 71 0 1 0 0 0 0 0999 V2000 0.5550 4.3868 0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0602 -0.4022 0.8661 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 -1.0350 -0.0623 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8995 -2.5119 0.3274 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7558 -1.1111 -1.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 -3.3109 -0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4683 -2.5380 1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0342 -2.2844 -2.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2233 -0.4170 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1044 -1.2432 0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5085 0.9234 -0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4907 -1.0139 0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4219 -0.2838 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4026 -2.1994 0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1676 2.0309 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 1.0899 -1.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8929 0.1933 1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9272 0.8370 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2888 -1.2848 1.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4125 -2.6522 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2956 0.6244 1.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1041 3.3053 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7276 2.3640 -2.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0517 3.4718 -1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2995 0.9567 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6609 -1.1649 0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3543 -3.8274 -0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9710 1.2658 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1663 -0.0443 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3816 1.7293 0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5109 4.1457 1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6550 -2.9225 1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6273 -0.1926 -2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8225 -1.3595 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0965 -3.9887 -1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8527 -3.9264 -0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0271 -3.4335 0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3370 -2.5507 2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 -1.9882 -2.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5671 -2.6724 -2.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8085 -0.5015 1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4334 -1.9588 0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1195 -3.0278 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8730 1.8662 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9861 0.2389 -1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1642 0.9778 1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2642 1.6191 -0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9105 -2.1618 1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4132 -2.9469 -1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7326 -1.8227 -1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8950 -0.2104 2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2478 1.3477 2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4642 2.4935 -2.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2674 4.4618 -1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6926 1.8281 -0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3359 -1.9439 1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3805 -3.5631 -0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0470 -4.6883 -0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3524 -4.1306 -2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0144 0.5502 -0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3842 2.1254 0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2346 0.0488 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8454 2.1859 -0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0068 0.8880 1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3727 2.4725 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9323 5.1166 1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 3.5313 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0406 3.7328 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 32 1 0 0 0 0 5 8 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 8 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 10 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 22 1 0 0 0 0 15 44 1 0 0 0 0 16 23 2 0 0 0 0 16 45 1 0 0 0 0 17 21 1 0 0 0 0 17 46 1 0 0 0 0 18 25 1 0 0 0 0 18 47 1 0 0 0 0 19 26 2 0 0 0 0 19 48 1 0 0 0 0 20 27 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 28 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 25 29 2 0 0 0 0 25 55 1 0 0 0 0 26 29 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 30 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 M END > 24825424 > 1 > 2 64 50 17 40 52 35 7 34 21 83 26 70 33 41 81 24 72 58 45 84 22 71 11 53 82 39 31 60 75 86 62 63 32 46 19 37 15 44 77 55 38 79 6 65 47 25 1 57 78 85 5 4 49 74 69 61 14 80 8 9 28 54 76 16 3 10 56 42 30 23 67 43 73 66 20 59 51 12 18 48 36 68 13 27 29 > 34 1 -0.36 10 -0.14 11 0.03 12 -0.14 13 0.1 14 0.14 15 -0.15 16 -0.15 17 -0.29 18 -0.15 19 -0.15 2 -0.87 21 0.14 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 29 -0.15 3 0.51 31 0.28 41 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 53 0.15 54 0.15 55 0.15 56 0.15 62 0.15 7 0.14 9 -0.17 > 9.8 > 9 1 1 acceptor 1 2 cation 1 2 donor 1 27 hydrophobe 1 30 hydrophobe 5 3 4 5 6 8 rings 5 3 4 7 9 10 rings 6 11 15 16 22 23 24 rings 6 13 18 19 25 26 29 rings > 31 > 2 > 0 > 1 > 0 > 0 > 1 > 1 > 017ACE5000000002 > 112.3931 > 46.159 > 10006869 2 18046339730802499233 10169797 241 17104297147764703507 10906281 52 18263662726311273537 1100329 8 18410296934392456561 11513181 2 17913218829685416316 12107698 1 18267021846631676059 12422481 6 18334582317066191720 12633257 1 18410296903937068089 13140716 1 18335988665859016169 133893 2 17681853017801017239 13402501 40 18334295318994218857 14068700 675 18128246990763429727 14955137 171 18121252928035922515 15238133 3 17096105588594772339 15420108 30 18269562808975395977 17980427 23 18200040667334175403 20600515 1 17749970932305839518 20775438 99 12870300309739388222 23558518 356 17188116904431266052 3380486 145 18336837407252119851 34934 24 18337393747367339451 3493558 16 17845949458452236729 350125 39 18045229245559967210 392239 28 18120096078531902489 4409770 3 18116138987606690036 5171179 24 18266724969395683869 59755656 215 18268157452916317566 6004065 56 18411980261367687833 9981440 41 17978767049052501394 > 627.12 10.63 5.07 1.61 3.56 2.65 -0.51 -0.86 3.87 -2.68 -1.34 -0.71 0.01 -0.37 > 1340.412 > 351.3 > 2 5 10 $$$$