44142729 -OEChem-03282419143D 77 81 0 1 0 0 0 0 0999 V2000 7.6659 0.9053 0.5025 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4349 0.3802 -0.2272 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6749 -0.1248 1.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4033 1.0581 1.6807 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9879 -0.7840 -0.9348 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6790 -2.0786 0.3115 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9925 0.8523 -2.0254 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8747 2.2371 0.2813 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4813 -2.7456 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9790 -1.3259 1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6973 -2.1851 -1.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4745 -3.4573 -1.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8368 -1.6400 2.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1292 -0.7852 2.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3910 -1.3687 3.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4684 -0.3233 3.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5398 -0.3053 0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1398 -0.0961 -2.4457 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5775 0.1529 -1.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8166 -2.2009 -1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8734 -1.5739 -2.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3651 -2.4948 -1.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1609 0.4037 -1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8823 -2.9056 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6780 -0.7260 0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4442 0.0363 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 1.3909 -1.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3125 -0.3666 1.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3916 1.1696 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1285 0.3635 1.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2078 1.8998 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8159 1.5187 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7524 1.7940 -2.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0762 1.4969 0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4079 2.4529 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6879 2.0497 0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3757 2.3249 -1.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6134 3.0220 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6601 1.9789 0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9265 -3.2276 0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3714 -2.2216 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6171 -2.2587 -1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0662 -1.3296 -1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3566 -3.4191 -2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9163 -4.3829 -1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5070 -2.6804 2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 -1.0075 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7116 0.0125 1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8269 -1.6010 2.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8350 -2.2841 4.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6176 -1.0287 4.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0180 0.6674 3.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1762 -0.2707 4.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9945 0.4794 -3.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2676 0.0027 -2.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7013 1.1883 -1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0914 -2.8746 -0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4775 -2.4198 -2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3947 -1.8427 -3.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8063 -1.7545 -2.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7316 -2.3663 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2658 -3.5397 -1.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2704 -3.0427 -0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6494 -2.4193 0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6337 -3.8748 0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9268 0.7897 -3.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3406 -1.2329 1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2655 1.4922 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2975 -0.0076 1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1802 2.7803 -0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6245 1.2288 0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7643 1.6994 -3.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6736 2.1432 1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2240 2.6338 -2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3241 3.5367 1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0441 3.8077 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9293 3.0452 -0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 23 2 0 0 0 0 3 25 2 0 0 0 0 4 39 2 0 0 0 0 5 17 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 23 1 0 0 0 0 7 27 1 0 0 0 0 7 66 1 0 0 0 0 8 34 1 0 0 0 0 8 39 1 0 0 0 0 8 77 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 40 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 15 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 16 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 22 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 22 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 26 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 32 2 0 0 0 0 27 33 1 0 0 0 0 28 30 1 0 0 0 0 28 67 1 0 0 0 0 29 31 2 0 0 0 0 29 68 1 0 0 0 0 30 34 2 0 0 0 0 30 69 1 0 0 0 0 31 34 1 0 0 0 0 31 70 1 0 0 0 0 32 36 1 0 0 0 0 32 71 1 0 0 0 0 33 37 2 0 0 0 0 33 72 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 36 73 1 0 0 0 0 37 74 1 0 0 0 0 38 39 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 M END > 44142729 > 1.6 > 1 85 48 115 11 105 147 96 47 91 149 135 93 14 117 49 141 26 64 152 151 3 104 159 27 41 125 82 87 6 112 84 107 73 61 109 74 75 99 71 63 28 55 31 16 142 34 52 158 114 119 116 45 88 30 21 54 133 97 124 24 90 51 98 92 120 12 18 78 70 66 131 53 136 43 22 25 10 32 83 155 36 37 65 110 42 113 33 89 130 77 111 132 39 13 68 129 40 103 157 20 57 108 86 94 23 101 123 59 156 19 154 2 35 72 15 46 161 79 145 150 76 17 80 153 44 121 81 126 102 118 56 137 128 138 62 134 50 148 8 60 139 38 122 144 160 5 106 9 95 69 7 127 58 143 4 29 146 67 140 100 > 48 1 -0.57 10 0.06 11 -0.2 12 -0.2 17 0.57 18 0.06 19 0.3 2 -0.57 20 0.3 23 0.57 24 0.3 25 0.54 26 0.09 27 0.12 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.12 35 -0.14 36 -0.15 37 -0.15 38 0.2 39 0.57 4 -0.57 40 0.1 42 0.1 43 0.1 44 0.1 45 0.1 5 -0.66 6 -0.51 66 0.37 67 0.15 68 0.15 69 0.15 7 -0.55 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 77 0.37 8 -0.55 9 0.05 > 14.8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 donor 5 10 13 14 15 16 rings 6 26 28 29 30 31 34 rings 6 27 32 33 35 36 37 rings 6 5 18 19 20 21 22 rings > 39 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 02A1908900000001 > 111.569 > 50.748 > 10391435 84 18131630063303090949 11103572 95 17985841341315001887 11399510 152 17558266528271280968 11408170 132 11169902880128302784 11409948 41 16370999677557497650 11478447 62 16733255765319633602 12013929 112 8142087606861202928 12120059 9 18340195294045821135 12539765 74 11240000062125221420 14340393 48 18186518800005241027 14359421 15 17968375745691290715 14664723 55 11169913888145300519 14919807 6 11602817978393852104 15064981 194 10519403243392321589 15145343 39 17986946543738288999 15183329 4 16732991937904741821 15320295 198 11746944213341734959 15392192 104 18202005443711707348 16990366 60 18342461465031627033 16993427 108 18040994025390926760 1754908 1 17632296761236555891 19303781 99 18339921640969616455 20156587 128 17168136825046087173 2026 5 18335711503251295983 212700 22 18412826898232630687 21585482 111 8718283299648242703 21781055 127 11455884729959182644 21895431 317 18040152907812460203 22002106 203 17916861439680718615 2747138 104 17274829021493596312 4408954 87 17561363980590321254 474113 269 16733263457347038432 5109719 28 14764347120337367204 5718773 13 18343312474563108493 5874358 3 17822285769599914226 59682541 35 17132114636689776160 6201320 221 16515953775794049730 6703917 75 11023818492502984765 9962374 69 18339928211436525397 > 759.2 38.28 3.51 2.92 22.05 0.93 0.91 32 15.98 6.4 -0.87 -9.48 1.17 -2.56 > 1618.158 > 420.8 > 2 5 10 $$$$