60192962 -OEChem-04232411373D 46 48 0 1 0 0 0 0 0999 V2000 -2.1128 -1.2937 -1.2947 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1158 2.5711 0.1698 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2609 0.3248 -3.0355 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8880 -2.6505 -0.8465 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5271 -1.0141 -2.6522 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7282 -0.3500 -0.9319 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.2166 1.6287 1.8483 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2549 0.0580 -0.2117 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6565 -0.5386 -1.4952 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1022 -0.2592 0.4356 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5197 -0.5986 0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8646 0.2060 -2.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7209 0.7888 1.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6427 0.1607 0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2848 -0.5503 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5156 -1.9740 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7617 -0.4553 1.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6346 -2.5902 1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6740 1.5986 0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7464 0.7422 -0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7492 -1.2551 0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7577 -1.8309 1.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6724 1.3299 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6752 -0.6674 1.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5671 2.2564 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1369 0.6252 1.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5666 3.7372 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3613 1.1458 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8663 -1.6089 -1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1554 -1.2318 0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4449 1.2168 -2.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4044 -0.3266 -3.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6561 -2.5892 0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3642 0.8087 -3.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6462 0.1181 1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6318 -3.6612 1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9007 2.1679 1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3921 1.3051 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4045 -2.2613 1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6285 -2.3107 1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0362 -1.2156 2.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3427 1.6987 -0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8575 1.0833 2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4453 3.9689 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7589 4.2288 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5177 4.1590 -0.1207 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 6 1 0 0 0 0 1 15 1 0 0 0 0 2 23 1 0 0 0 0 3 12 1 0 0 0 0 3 34 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 13 3 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 16 2 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 22 1 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 18 36 1 0 0 0 0 19 25 2 0 0 0 0 19 37 1 0 0 0 0 20 23 2 0 0 0 0 20 38 1 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 26 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 27 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 60192962 > 0.8 > 1 87 132 119 48 100 63 135 111 67 137 140 28 95 86 108 123 122 26 83 75 143 32 68 114 13 110 61 29 66 97 144 133 104 25 130 59 113 85 118 50 96 138 134 91 4 62 56 71 129 49 141 64 80 60 115 20 88 126 70 79 139 93 102 105 69 43 35 55 5 127 120 77 21 24 131 94 81 124 33 7 121 11 15 128 8 47 92 78 89 112 9 19 117 6 76 107 116 23 90 72 14 52 18 22 98 30 34 40 27 103 36 99 45 101 84 109 125 42 39 12 74 41 44 46 16 142 57 58 3 106 65 17 53 38 37 2 136 31 82 51 54 10 73 > 38 1 1.45 10 0.49 11 -0.11 12 0.28 13 0.38 14 0.03 15 -0.01 16 -0.15 17 -0.15 18 -0.15 19 -0.18 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 0.19 24 -0.15 25 -0.29 26 -0.15 27 0.14 3 -0.68 33 0.15 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.65 6 -0.75 7 -0.56 8 0.11 9 0.31 > 5.8 > 9 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 4 6 8 9 10 rings 6 11 14 16 17 18 22 rings 6 15 20 21 23 24 26 rings > 27 > 3 > 0 > 1 > 0 > 0 > 1 > 1 > 039678C200000001 > 52.4673 > 45.69 > 10759866 29 18342459257312623680 11370993 144 18114458972789390867 12236239 1 18202557393942328954 12553582 1 16988849388582695977 12616971 3 18411692201857777570 12633257 1 18060128825900420274 12788726 201 17703519813101511281 12892183 10 18187654630292754651 13583140 156 18335414651964215241 13675066 3 17894346657650982639 13726171 33 17344080816375978112 14341114 328 18271806873410316354 14790565 3 17974574903300889556 15209289 33 14635158871991734065 1601671 61 17132119065075248352 17349148 13 16773788208587569625 17844677 252 18333735693223879721 1813 80 16515688801501577286 20715895 44 17983293729903523953 23559900 14 17346330249820633446 3633792 109 17458333145073653607 5104073 3 18040152915916481145 633830 44 18341049726671875646 > 524.65 11.83 2.82 2.27 3.07 1.18 1.77 3.25 -5.73 -3.65 -0.51 0.7 -0.06 -1.7 > 1102.432 > 296.9 > 2 5 10 $$$$