3226574 -OEChem-04262419133D 56 59 0 1 0 0 0 0 0999 V2000 1.9573 3.4204 -0.0100 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3931 -2.0550 1.0671 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2278 -1.0508 0.2237 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8590 -2.7178 -0.7524 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2922 -0.0470 -0.1179 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0896 0.9871 0.0834 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4795 1.2905 0.1232 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9360 1.0194 -0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8582 2.0459 -1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6407 1.4666 -0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9241 0.2668 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4052 -1.2531 0.1051 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9272 -1.1656 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3592 1.9962 -0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9230 -0.4307 0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8477 -2.7143 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3470 1.3010 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6276 0.0963 0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1434 -0.4954 1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1557 -3.4895 -1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 1.8213 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2606 3.1718 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1802 1.7210 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9217 -0.0405 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3977 -0.2210 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9267 -1.3976 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1885 0.7944 0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3112 -1.5665 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5730 0.6253 0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1344 -0.5551 0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2814 -2.8240 -0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7425 1.4851 -0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3634 0.5815 -1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0951 3.0303 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7370 2.1241 -2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6434 -0.8040 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1791 2.9229 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1041 -1.3631 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9306 -2.7542 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6671 -3.2241 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8456 -0.4507 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2196 -0.4788 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9969 -0.9712 2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8070 0.5400 1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5658 -4.5031 -1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0784 -3.5805 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3161 -3.0073 -2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 4.0162 -0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1556 2.0446 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2963 -2.1898 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7942 1.7108 1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2132 1.4094 1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2163 -0.6210 0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5434 -3.8019 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7579 -2.0682 -1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6600 -2.8030 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 13 2 0 0 0 0 3 24 2 0 0 0 0 4 28 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 21 1 0 0 0 0 6 23 2 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 12 36 1 0 0 0 0 14 17 2 0 0 0 0 14 37 1 0 0 0 0 15 18 2 0 0 0 0 15 38 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 41 1 0 0 0 0 19 42 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 20 47 1 0 0 0 0 21 22 2 0 0 0 0 22 48 1 0 0 0 0 24 25 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 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 3226574 > 1 > 1 65 129 112 58 120 41 88 149 28 57 119 150 89 31 98 48 133 19 132 69 39 127 93 151 67 124 43 105 136 106 109 32 107 96 25 76 103 8 94 56 10 111 115 42 130 45 47 68 50 134 29 86 77 126 100 138 63 78 153 44 95 114 135 75 33 73 104 23 125 85 62 140 40 144 70 117 123 84 53 121 101 131 7 118 27 26 147 116 146 46 113 38 152 72 34 71 80 2 110 61 102 141 11 64 59 35 16 90 49 66 143 4 108 54 83 137 128 99 74 12 142 13 20 24 139 145 79 30 18 122 60 87 97 52 92 15 3 148 22 91 5 82 17 36 81 6 37 14 21 9 55 51 > 37 1 -0.08 10 -0.14 11 0.12 12 0.06 13 0.57 14 -0.15 15 -0.15 17 0.05 18 -0.15 2 -0.57 21 0.17 22 -0.11 23 0.44 24 0.54 25 0.09 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.57 30 -0.15 31 0.28 37 0.15 38 0.15 4 -0.36 41 0.15 48 0.15 49 0.37 5 -0.48 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.57 7 -0.49 8 0.3 9 0.14 > 8.6 > 10 1 19 hydrophobe 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 6 21 22 23 rings 5 5 8 9 10 11 rings 6 10 11 14 15 17 18 rings 6 25 26 27 28 29 30 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 00313BCE00000001 > 96.0403 > 50.833 > 10411042 1 18410857663473687376 11408170 108 18342175622711629079 11411753 3 18338216233178093209 11672396 167 18342172328561338687 117089 54 18262524800812981323 11963148 33 18337101277274987382 12120059 9 18264745737075625066 12516196 113 18412540999249759280 12645989 146 18335702801784113325 13248334 5 18122344854947807928 13668630 136 18408602544097915172 13673619 4 18113899377242961661 13685833 64 18410855468887310888 13690498 29 18040710360307540405 13782708 43 18268429204471815009 13811026 1 18411132532884759044 14178184 131 18130782421321798055 14931854 50 17603580816075282842 15183329 4 15647054850498608572 15351339 4 17821999870390522042 15419008 91 18190157088714784380 15510794 2 18409727344967753930 15510800 12 18408613556135885146 15773216 30 18264495169048587012 16067689 68 17988937634841814043 16992779 147 16413770821633543632 18335252 98 18413107265476673544 18603816 31 17703502312133328647 18643901 69 18113058225325172909 19301679 30 17488757683427088288 20105231 36 17458070391758809699 2026 5 18410575067505250714 20691028 202 9222930570764011050 21130935 74 18198906010426658689 21150785 3 14273453691475250833 21267235 1 18408888429621209368 21682296 61 18336830883603095897 22149856 69 18201444645252194976 23522609 53 18121251846390985581 23559900 14 18336538404076979137 23569943 247 18411703210281574347 25242607 90 18342451548078585434 255183 451 18261111910864645380 2851757 41 18336835277133951115 3004659 81 17967250884696891484 3383291 50 18334293197227640691 3504750 166 18201717393213653077 3627633 1 18337672997319862892 4461854 278 17989491844099652966 44880568 143 17967812705047950404 5104073 3 11959743689597850285 54039377 194 18410578387503570326 5718773 13 18410854403935595655 58083652 198 16128075802735286224 5937810 71 11819264535025138799 636775 8 18339931424826092694 6691757 9 15482384331470662557 9953998 17 12607401092152872141 9962374 69 18267296710877712469 999808 66 18410293618772136261 > 609.26 29.96 3.68 0.94 21.07 0.48 0.04 30.83 0.73 -0.67 0.97 -0.88 0.12 2.05 > 1311.739 > 340 > 2 5 10 $$$$