42628507 -OEChem-04262417433D 68 71 0 0 0 0 0 0 0999 V2000 -5.7937 -2.7032 -0.0727 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3380 5.5800 0.6324 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0288 1.7326 -0.9160 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0510 0.7580 -0.3571 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9737 -0.5226 -0.3923 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9358 -0.6361 0.2784 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8906 -2.5837 0.5683 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8916 -2.8531 0.1443 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7766 -1.5615 0.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4881 4.2922 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4011 1.7550 -1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 3.1456 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6612 4.2861 -1.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1602 1.7914 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7607 2.9397 -2.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1753 5.6288 1.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 6.6771 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7215 0.5982 -0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6177 -0.4015 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9868 -1.6213 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6127 -1.6578 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0135 0.3220 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0498 -1.9603 0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0570 -0.0612 -0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6663 0.5109 1.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4747 -3.1763 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4504 -2.2092 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 -4.4635 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8004 -2.5289 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1990 -4.7834 -0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1748 -3.8161 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1685 -1.6975 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8697 -0.4254 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2042 -0.3551 0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5420 4.1393 -0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6889 0.8479 -1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7212 3.0784 1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 3.3010 1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3899 4.5172 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0151 5.0327 -2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8056 1.0187 0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2176 1.5714 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7900 2.8106 -2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1167 2.9540 -2.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5632 2.5902 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1634 6.6357 2.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7927 4.9811 2.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2203 5.3704 1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7293 7.6253 0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6460 6.5328 -0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9013 6.8433 -1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5800 1.2849 -0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9945 -2.4177 0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4853 -3.6648 0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5658 -0.9977 -0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8190 0.7203 -0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5906 -0.1914 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1604 -0.4040 1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9201 0.7902 2.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4198 1.3048 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1842 -1.2152 0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0985 -5.2261 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4892 -5.7860 -0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1973 -4.1402 -0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4158 -0.6507 0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2839 0.4453 0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7038 0.5754 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8284 -1.2002 0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 2 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 18 1 0 0 0 0 3 45 1 0 0 0 0 4 18 1 0 0 0 0 4 19 2 0 0 0 0 5 18 2 0 0 0 0 5 21 1 0 0 0 0 6 19 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 20 1 0 0 0 0 7 23 2 0 0 0 0 8 21 1 0 0 0 0 8 26 1 0 0 0 0 8 54 1 0 0 0 0 9 29 1 0 0 0 0 9 32 1 0 0 0 0 9 65 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 61 1 0 0 0 0 28 30 2 0 0 0 0 28 62 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 M END > 42628507 > 1 > 2 50 23 55 75 68 89 53 46 94 42 65 40 79 33 43 27 88 22 77 58 36 78 26 70 57 5 31 30 84 28 32 72 66 62 35 59 91 51 24 71 48 19 47 74 44 93 29 25 73 21 17 39 34 9 45 12 54 49 7 80 69 81 95 83 38 14 63 52 85 82 87 76 92 15 18 20 4 3 37 64 90 61 13 11 6 41 16 67 10 8 60 1 86 56 > 39 1 -0.57 10 0.27 11 0.37 16 0.27 17 0.27 18 0.72 19 0.11 2 -0.81 20 0.23 21 0.41 22 0.26 23 0.04 26 0.1 27 -0.15 28 -0.15 29 0.12 3 -0.87 30 -0.15 31 -0.15 32 0.62 33 -0.14 34 -0.3 4 -0.57 45 0.4 5 -0.62 53 0.15 54 0.4 6 0.05 61 0.15 62 0.15 63 0.15 64 0.15 65 0.37 66 0.15 67 0.15 68 0.15 7 -0.57 8 -0.6 9 -0.55 > 10.2 > 14 1 1 acceptor 1 2 cation 1 3 donor 1 34 hydrophobe 1 8 cation 1 8 donor 1 9 donor 3 22 24 25 hydrophobe 3 6 7 23 cation 4 3 4 5 18 cation 5 6 7 19 20 23 rings 6 10 11 12 13 14 15 rings 6 26 27 28 29 30 31 rings 6 4 5 18 19 20 21 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 18 > 028A759B00000002 > 90.7775 > 71.18 > 10050765 1 18337952269916580906 10439779 11 17906448088510305056 10816530 23 17761777264890046073 10940486 97 18055070119009825007 1100329 8 18265900340196477567 12788726 201 18336000726074189102 13004483 165 18334852822686041491 13383665 225 18263662779006007180 14026016 164 18409174303187477587 14028597 1 17531228566412720258 14117953 113 18410860962461712775 14394314 77 18411984680735925017 15400415 2 17762054337752663440 15483637 11 17833835963409314283 15927050 60 17619911656498723255 16087824 20 18408605847254664221 19427546 62 17617094703218507020 21033648 29 17630315562086785690 21120745 212 18265629830456059364 21133410 38 17768532691235028713 21796203 349 17901706887519496625 22113638 7 18339082704691501871 23559900 14 17690552404934452315 23845131 108 17761204423547891420 24771293 8 17980472688419986136 653340 110 18267303127532323186 9777508 108 18267576923856627408 > 653.99 13.53 9.25 1.17 8.9 13.42 -0.07 -8.09 3.89 -11.67 0.21 0.22 1.38 -0.86 > 1388.721 > 362.4 > 2 5 10 $$$$