60411166 -OEChem-05052416303D 56 56 0 1 0 0 0 0 0999 V2000 1.3443 2.6999 0.9414 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5906 2.3384 0.9306 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2712 -2.9927 -0.4490 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7442 -1.7798 -0.0788 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4051 1.3862 -0.6558 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8865 -0.1393 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0506 -1.0718 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8338 1.0626 -0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1120 -2.3358 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6940 2.0390 -0.6167 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2636 -3.2324 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2767 -2.0098 2.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7047 3.2176 -1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3362 1.7775 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1308 0.9347 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.1735 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2515 0.4129 0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4931 1.0217 0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1812 -0.9360 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3523 -1.6760 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6640 0.2816 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5937 -1.0673 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6646 3.2793 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2604 -3.3014 -1.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9713 -1.0825 0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9945 0.2328 1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9484 -0.7038 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9946 -0.5182 -0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9579 -1.3742 -1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7911 1.5975 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7165 0.6953 -1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1769 -2.8961 0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8469 2.4300 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2298 -2.7284 0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2948 -4.1583 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 -3.5077 -0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1501 -1.3718 2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3947 -1.4988 2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4075 -2.9260 2.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5297 2.8853 -2.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9192 3.9391 -1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6653 3.7421 -1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2791 0.6403 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2035 0.1533 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0404 1.9817 1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2287 -1.4437 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5968 0.8124 0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7029 4.2837 0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5729 3.1172 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7830 3.2097 -0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1800 -2.9516 -2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3885 -2.8514 -2.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2000 -4.3876 -1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7813 -1.8003 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1062 -0.2771 -0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0663 -0.7305 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 18 1 0 0 0 0 2 23 1 0 0 0 0 3 20 1 0 0 0 0 3 24 1 0 0 0 0 4 22 1 0 0 0 0 4 25 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 M END > 60411166 > 1 > 1 51 50 116 90 89 120 119 76 21 47 45 15 107 111 5 97 151 68 74 140 115 30 147 58 98 60 70 108 152 42 105 94 106 38 150 110 6 73 85 26 118 130 96 86 153 81 146 14 142 65 113 83 91 72 64 75 56 127 77 32 19 148 43 63 46 131 95 28 143 79 93 133 27 41 61 139 112 29 144 136 104 37 57 24 78 87 92 117 34 3 44 62 124 49 82 125 54 25 138 134 36 13 109 121 66 88 9 137 99 128 122 33 129 126 17 18 149 8 4 101 84 40 80 67 114 55 2 135 48 145 16 22 69 100 71 53 52 23 123 59 35 11 39 103 7 31 141 12 10 132 102 20 > 23 1 -0.57 10 0.3 14 0.62 15 -0.14 16 -0.18 17 0.03 18 0.08 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 0.08 23 0.28 24 0.28 25 0.28 3 -0.36 4 -0.36 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.73 > 11 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 9 11 12 hydrophobe 4 6 7 8 9 hydrophobe 6 17 18 19 20 21 22 rings > 25 > 0 > 1 > 1 > 0 > 0 > 1 > 2 > 0399CD1E00000001 > 81.1839 > 40.628 > 10595046 47 18337117885733867868 10622 236 18340477984651906766 11524674 6 16558761139270474471 12107183 9 18192719947039065176 13073987 5 18413109480831069992 13167823 11 18336551602764024588 13533116 47 18336266846558887400 14251751 18 18341610387460508040 14347332 77 18411417341009513189 15183329 4 18411709802238124092 15250474 111 18339080496967301766 15728490 51 18412823587303117646 17857418 61 18343022241388191988 1979834 28 17418381260101100958 20028762 73 18339924819214539306 21585483 132 18336530703506806338 23522609 53 17981643564856211521 23559900 14 17986109845533319777 3004659 81 18340780312000430772 4073 2 18047476909293759800 5085150 59 18059570252867028503 5104073 3 17989213667420175864 531348 171 18261675874725428821 559249 180 18338517439322991857 7970288 3 17762902465071101211 > 486.03 19.15 4.42 1.21 16.12 0.1 0.08 15.64 -1.83 1.93 1.09 1 0.28 -3.73 > 971.022 > 288.8 > 2 5 10 $$$$