24791991 -OEChem-05062422243D 53 55 0 0 0 0 0 0 0999 V2000 -8.2026 1.0062 0.9605 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4084 1.7649 1.9142 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.8123 2.2388 -0.1694 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3706 -1.0007 -1.8865 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3545 0.8224 -1.9974 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7190 -0.9704 -0.6136 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5774 0.2293 0.0882 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0128 0.6840 -2.2030 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0340 0.0661 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 0.7068 1.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1771 1.7622 1.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9916 1.0726 1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8281 0.8190 -0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4603 -1.4067 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8905 -0.2920 -1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2933 0.7808 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6718 -2.1638 1.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4599 0.0315 -1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0460 1.8733 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2212 -2.8139 2.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4305 -0.2653 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6892 0.2533 -0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1067 0.3096 -0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0596 -1.0457 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7568 0.0905 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7311 -2.2589 -0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1254 0.0134 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0997 -2.3358 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7968 -1.1998 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8718 1.2283 0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2596 1.1419 1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1182 0.0081 2.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4604 2.6554 1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9703 2.0650 2.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4785 0.4168 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2789 1.7915 0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6615 0.3662 -1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4735 1.8543 -0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3195 -1.8884 -0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5245 -1.5080 0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8036 -0.1777 -0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5942 -2.2287 1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6154 2.8683 -0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1136 1.7843 -0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2917 -2.8085 2.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5977 -3.3649 3.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4869 -0.7839 0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5955 1.0594 -1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1686 0.6114 0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2938 1.0608 0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1934 -3.1471 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6223 -3.2805 -0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8624 -1.2796 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 15 2 0 0 0 0 5 8 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 18 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 41 1 0 0 0 0 17 20 2 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 2 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 24791991 > 1 > 4 91 106 50 102 24 97 74 30 72 17 87 64 38 89 95 71 63 57 84 100 48 93 13 107 118 75 78 85 81 122 35 43 108 83 92 42 61 28 104 79 70 109 105 62 103 69 90 94 66 47 44 124 114 123 60 73 18 7 21 116 39 14 52 68 16 31 119 53 55 12 51 110 101 88 96 34 37 49 27 115 59 120 40 3 20 77 45 98 86 67 22 32 33 76 5 15 26 56 65 41 82 117 112 29 11 54 1 19 10 2 25 113 8 58 46 121 23 111 36 80 99 9 6 > 39 1 -0.34 12 0.3 13 0.14 14 0.14 15 0.72 16 -0.29 17 -0.29 18 0.2 19 -0.3 2 -0.34 20 -0.3 21 -0.15 22 -0.04 23 0.46 24 0.08 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.34 30 1.16 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.02 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.36 7 -0.66 8 -0.41 9 0.3 > 11 > 8 1 19 hydrophobe 1 20 hydrophobe 1 4 acceptor 1 6 acceptor 1 8 acceptor 5 5 8 18 21 22 rings 5 7 9 10 11 12 rings 6 24 25 26 27 28 29 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 017A4BB700000004 > 74.3573 > 40.599 > 10 15 18202004335208932239 10165383 225 18187363282019537212 10299344 5 18335138708947612258 10319926 262 18060129960383807379 10835480 77 17632302246658872557 11315181 36 18409449224471394735 11386260 185 12319733679367284546 11476731 118 14979674352287094259 13533116 47 18259979358490797890 13685833 64 14923943452947587397 13835254 42 17531237311087759484 14394314 77 18260831492839707573 14933364 13 18060422438486253881 15021287 119 17385729106356475261 15119646 104 17821728321115009615 15142383 8 17489585658748216032 15183329 4 17775288253209082729 15301273 46 17989495117080269484 15348495 7 18201999971385139427 15461852 350 17346313835072540301 1577012 14 18409727361451635075 18335252 114 15267345128496460368 21033648 29 16845281735479464753 21130935 74 18261109669092124891 21792938 703 17313672658453037931 220451 1 18334855030362697438 22224240 67 17968372464208908604 2303208 19 13623534567420170575 23081809 10 18041285447790905159 23516275 137 18267887024596421746 23522609 53 18115894982283886261 23569943 247 17677881332551918491 249057 3 12607406616113967308 2838139 119 12679470793603731639 312425 54 18409442600893599571 335352 9 12463576197365481756 3663271 9 18410008853629320651 394071 54 17168145680472462964 397830 11 17845935246837905271 4073 2 18189617326993557170 504579 68 10303816441711269635 5104073 3 18413672426805593555 > 567.99 25.17 2.29 1.76 21.87 1.31 0.25 -3.97 7.35 -0.36 0.98 -1.44 -0.13 -2.8 > 1207.319 > 318.8 > 2 5 10 $$$$