65799 -OEChem-04192417233D 84 87 0 0 0 0 0 0 0999 V2000 -5.5184 0.1177 0.1468 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4611 -2.0764 -0.6276 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7683 0.5624 0.8746 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8958 -0.5863 -1.0635 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5311 0.7086 1.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6404 2.1834 0.8027 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9005 -2.5189 1.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5003 -0.8813 1.0891 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1687 -2.2074 -2.7873 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0419 -2.6824 -1.8807 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5452 -0.4339 -3.0516 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3333 3.1638 -1.2770 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9233 -3.5500 1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5328 -2.9459 1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9010 -4.5952 2.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0873 -2.4114 2.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2786 -4.0578 3.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1085 -3.4725 3.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5945 -1.8620 0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4030 1.4151 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2966 2.6756 2.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1476 1.6899 2.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9296 -0.8526 -1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3751 0.2370 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8567 1.4730 0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4761 -1.1136 -2.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4027 0.9813 -1.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8922 -1.8548 -0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2810 2.5397 0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6455 1.3147 -1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6440 3.4635 -0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7026 4.5578 -1.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9572 4.0435 2.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6021 2.8238 4.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2896 4.3718 -0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4014 3.5638 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7660 2.3389 -1.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0478 -2.8622 -4.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0387 0.6094 -2.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7532 2.1539 -0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7027 -2.0628 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9991 -3.9611 -4.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2284 -4.0519 0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5770 -2.1389 0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1285 -3.7181 0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3212 -5.4647 2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9170 -4.9518 2.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1095 -2.0695 2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -1.5368 2.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9273 -3.2919 4.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2075 -4.8680 4.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7976 -4.2768 3.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4953 -3.0367 4.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0544 -2.2271 2.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5788 -0.7939 2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2034 2.3008 2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3828 0.7201 2.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2318 2.0311 2.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7427 1.0680 0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5787 2.4125 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8550 2.6355 1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7225 0.4467 -2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1009 5.5223 -1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6507 4.6334 -2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9849 4.4047 2.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9423 4.0172 1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7118 4.7857 2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4447 3.5043 4.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8651 1.8550 4.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7369 3.2173 4.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3149 4.3841 0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3442 5.2039 -1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3121 4.4330 0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1841 2.2482 -2.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0296 -3.2718 -4.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7983 -2.1026 -4.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2653 1.1380 -2.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5328 3.1093 -2.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5236 -1.3401 0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1379 -3.0676 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0948 -1.9446 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0109 -3.5612 -3.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9357 -4.4373 -5.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2441 -4.7318 -3.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 20 1 0 0 0 0 2 19 2 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 6 40 2 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 7 54 1 0 0 0 0 8 19 1 0 0 0 0 8 55 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 38 1 0 0 0 0 10 28 2 0 0 0 0 11 26 2 0 0 0 0 11 39 1 0 0 0 0 12 35 1 0 0 0 0 12 40 1 0 0 0 0 12 78 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 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 20 29 2 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 56 1 0 0 0 0 22 25 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 23 28 1 0 0 0 0 24 27 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 27 39 2 0 0 0 0 27 40 1 0 0 0 0 28 41 1 0 0 0 0 29 36 1 0 0 0 0 29 61 1 0 0 0 0 30 37 2 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 32 35 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 36 73 1 0 0 0 0 37 74 1 0 0 0 0 38 42 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 42 82 1 0 0 0 0 42 83 1 0 0 0 0 42 84 1 0 0 0 0 M END > 65799 > 1.4 > 2 17 48 50 29 7 1 72 33 10 11 60 27 21 73 74 57 45 20 5 59 32 13 14 52 23 43 40 56 26 8 4 55 66 28 49 71 42 63 31 15 9 70 22 69 16 68 37 38 64 25 47 51 36 44 19 62 12 34 58 35 24 54 65 41 61 30 39 6 67 18 3 46 53 > 39 1 1.45 10 -0.71 11 -0.57 12 -0.73 13 0.3 19 0.87 2 -0.57 20 -0.01 24 0.08 25 0.28 26 0.11 27 0.09 28 0.11 29 -0.15 3 -0.36 30 -0.15 31 -0.14 32 0.14 35 0.3 36 -0.15 37 -0.15 38 0.26 39 0.16 4 -0.65 40 0.54 41 0.18 5 -0.65 54 0.37 55 0.42 6 -0.57 61 0.15 62 0.15 7 -0.73 73 0.15 74 0.15 77 0.15 78 0.37 8 -0.79 9 0.31 > 16.2 > 15 1 10 acceptor 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 21 33 34 hydrophobe 3 9 11 26 cation 5 9 10 23 26 28 rings 6 11 23 24 26 27 39 rings 6 13 14 15 16 17 18 rings 6 20 29 30 31 36 37 rings > 42 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0001010700000002 > 57.9985 > 76.304 > 12202916 173 18122882469130567839 15320294 125 16879045564489237435 15328829 1 16443068314067170964 17627616 140 17464826675573016631 17809404 112 18056214676248878795 19611394 137 18128248979601962198 20764821 26 18114760269261698949 22121540 332 18340488988980104428 24941158 1 17703800180403452406 3882209 13 17616793871108945699 437795 70 18123498019459273471 4394409 98 17533187917808374933 46939830 39 14502098349440619921 474144 1 16815750799331786407 550186 7 18194671790863380104 > 808.96 11.85 7.37 4.58 4.06 0.29 -0.28 -5.86 5.2 0.13 2.72 -6.87 4.42 9.07 > 1683.062 > 463.4 > 2 5 10 $$$$