24792600 -OEChem-04192419153D 73 74 0 1 0 0 0 0 0999 V2000 7.5199 -1.9626 0.2710 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5111 -2.6964 -0.0897 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6332 -1.7692 -1.7052 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1758 -0.5142 0.6937 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3596 1.8831 -0.6789 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1028 -4.1753 -0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1243 -0.9188 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1139 -2.0238 0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4975 -1.2634 0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2262 -0.6766 -1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6884 -1.7710 0.1685 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5392 -0.1983 0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2698 0.3877 -1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6314 0.0462 -0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6772 -2.8816 0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0754 -0.0185 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8022 1.4773 0.1181 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0215 2.3555 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8145 3.8773 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 1.4336 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0799 4.6200 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4638 4.2643 1.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1687 -5.2231 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8093 1.8498 -0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0939 1.3699 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6120 0.1201 -0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7641 2.1761 0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8003 -0.3234 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9524 1.7326 1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4706 0.4829 0.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3542 -1.6599 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7875 0.0124 0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0666 -2.1730 1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4880 -2.9681 0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8385 -2.2330 0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4215 -1.3635 2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2708 -0.3337 -1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4835 -1.6108 -1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7613 -1.7221 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2784 0.7389 1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5181 -0.5069 1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3600 0.4899 -2.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9351 1.3589 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0308 -0.8496 -1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3364 0.8610 -1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8856 -0.6054 1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5620 -2.9516 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6921 -2.6552 0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1842 -0.6101 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.1517 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5929 1.6210 1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8770 2.0526 0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3123 2.1546 -1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9978 4.2060 -0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2862 1.5195 -1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1644 -4.1282 -1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6798 1.8694 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6188 0.3458 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3272 4.3849 -1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9400 5.7039 -0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9385 4.3468 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4019 5.3530 1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4930 3.8565 1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2187 3.8998 2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1109 -5.3247 1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1656 -5.0346 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5127 -6.1819 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8409 2.9421 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7339 1.4502 -1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0903 -0.5111 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3694 3.1509 0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 2.3602 1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3971 0.1550 1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 31 1 0 0 0 0 3 31 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 4 46 1 0 0 0 0 5 17 1 0 0 0 0 5 20 1 0 0 0 0 5 55 1 0 0 0 0 6 15 1 0 0 0 0 6 23 1 0 0 0 0 6 56 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 54 1 0 0 0 0 20 24 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 25 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 70 1 0 0 0 0 27 29 2 0 0 0 0 27 71 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 72 1 0 0 0 0 30 73 1 0 0 0 0 M END > 24792600 > 1.2 > 1 58 67 71 59 45 94 35 44 22 108 90 47 74 106 72 70 86 63 37 80 23 52 12 96 95 100 68 92 60 28 24 31 83 26 64 107 10 49 101 97 62 25 87 27 85 81 102 82 38 48 91 73 42 7 105 98 88 39 40 11 55 46 78 57 103 2 110 9 36 99 111 29 21 17 50 43 84 93 109 32 41 15 54 61 33 76 66 104 79 77 6 56 16 65 53 19 30 89 69 14 20 8 75 34 18 5 51 4 13 3 > 27 1 -0.34 11 0.27 15 0.27 16 0.27 17 0.27 2 -0.34 20 0.27 23 0.27 24 0.14 25 -0.14 26 -0.15 27 -0.15 28 -0.14 29 -0.15 3 -0.34 30 -0.15 31 1.16 4 -0.9 46 0.36 5 -0.9 55 0.36 56 0.36 6 -0.9 70 0.15 71 0.15 72 0.15 73 0.15 > 15.2 > 9 1 4 cation 1 4 donor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 3 19 21 22 hydrophobe 6 25 26 27 28 29 30 rings 6 7 9 10 12 13 14 rings > 31 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 017A4E1800000001 > 32.1525 > 45.671 > 12440605 4 18051139095158517553 12760667 363 18412825793903542565 12788726 201 18335128783389156625 13533116 47 18271806852420893216 15064986 266 18412547583255444916 15131766 46 15910770665695617680 15183329 4 17894345583930251189 15927050 60 17907862799704947661 19315958 150 18339926029967302072 19958102 18 18333723598458713893 21792938 79 16198433637559212512 23559900 14 18199462354462182409 3383291 50 18409444786926516483 > 601.2 21.57 5.77 1.13 11.28 0.62 0.07 8.14 0.9 -2.47 -0.76 -0.19 -0.24 1.9 > 1198.793 > 357.9 > 2 5 10 $$$$