65157 -OEChem-04262405343D 81 84 0 1 0 0 0 0 0999 V2000 -0.9039 3.9708 0.0486 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2310 -4.0717 -1.3795 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0649 3.6930 -2.2379 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1748 2.0946 0.5887 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6714 2.0852 0.2518 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7082 0.7048 0.9496 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4837 -0.2507 -0.2648 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0411 -1.7045 -0.0110 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4681 1.2041 -0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0120 -0.2186 -0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4586 3.5923 0.0127 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3052 3.2281 1.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1974 0.7540 1.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2691 4.2669 1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4786 -1.6171 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2453 1.5867 1.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7309 -0.6353 1.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0169 -2.4795 -1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1927 -2.4765 1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8596 -3.7451 -1.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4941 -2.3690 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2753 -3.4297 -0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5591 3.9809 -1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9977 4.3978 -0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7774 3.4307 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8619 2.0252 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6966 1.0527 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8426 -0.3307 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6576 -1.2687 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8108 -2.6800 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5985 -3.6719 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6697 -5.0766 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3825 -6.0423 1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7299 2.4236 -0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1660 0.3270 1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0812 0.1703 -1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9855 1.6419 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5911 1.1432 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 -0.7571 -1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3602 -0.7408 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9194 3.8981 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3143 3.6523 1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0743 2.8873 2.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7746 1.1877 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3529 1.4024 2.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7629 5.1687 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6315 4.5817 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1792 2.2176 2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2944 1.5856 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 0.5670 1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2520 -1.0077 2.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8014 -0.5553 1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3921 -1.8284 -2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9898 -2.7488 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 -2.7129 0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6612 -3.4290 1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0562 -1.9125 1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8728 -4.1739 -2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 -4.4982 -0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5014 -2.2698 0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0091 5.4070 -0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.4648 -1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7908 3.8251 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3184 3.3720 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8581 1.6072 -0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3011 2.0944 -1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2335 0.9499 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6939 1.4809 0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8486 -0.7602 -0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3302 -0.2362 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1782 -1.3389 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6544 -0.8409 0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2943 -2.6084 -1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8094 -3.0920 -0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1303 -3.7250 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6147 -3.2874 0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1950 -5.0433 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6575 -5.4490 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8575 -6.1226 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4078 -5.7128 1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4260 -7.0399 0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 23 1 0 0 0 0 2 22 2 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 34 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 36 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 14 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 17 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 53 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 19 57 1 0 0 0 0 20 22 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 22 1 0 0 0 0 21 60 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 27 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 29 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 30 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 31 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 32 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 32 33 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 M END > 65157 > 1.2 > 1 75 27 57 73 69 49 14 68 16 33 41 62 12 31 40 48 29 37 63 64 47 55 71 3 67 74 20 7 25 61 28 53 60 13 2 8 58 34 52 77 51 59 21 17 46 72 10 9 22 11 65 43 76 36 38 4 45 70 15 35 42 54 50 24 23 56 5 32 66 26 44 39 30 6 18 19 > 13 1 -0.43 11 0.28 15 -0.28 17 0.14 2 -0.57 20 0.06 21 -0.14 22 0.49 23 0.66 24 0.06 3 -0.57 60 0.15 8 0.14 > 12.8 > 7 1 2 acceptor 1 3 acceptor 1 33 hydrophobe 5 4 5 11 12 14 rings 6 4 5 6 7 9 10 rings 6 6 7 8 13 15 17 rings 6 8 15 18 20 21 22 rings > 33 > 6 > 0 > 0 > 0 > 0 > 1 > 5 > 0000FE8500000001 > 68.4594 > 35.618 > 10190108 129 18053100906637386516 11285246 1 18260269633992356179 117089 54 18337675338577413139 12623949 98 18268151027497426317 12717326 120 18337382726967126770 12717326 150 18054214712993017047 12841400 136 18263921202504005543 13165053 68 18409739448476173870 13553639 21 17830459736937715395 1361 87 18124588687279732557 13989917 61 17686621651672145179 14400156 147 18269855205911360268 15264996 154 17975425916631369263 17138139 8 17896320220977805666 17492 89 18339642347651519321 18608769 82 18196368122836033730 19301676 85 18339345406988667567 21196832 93 18197220244279281166 229767 8 18410579509055231923 23559900 14 17908694039217616024 23569914 2 12469780852422776342 3886686 26 18340495487519038601 4144715 1 18341328899356666137 4408954 87 17335611394339927593 484989 97 18127976300734501030 49967989 163 18051706446773383326 57676310 184 18269287767517394927 6201320 221 17622990710845247207 6441014 3 18410576159086372339 > 661.52 16.39 9.14 1.5 26.6 2.73 -0.11 32.84 2.04 9.75 -1.15 -1.14 -0.28 5.64 > 1358.059 > 378.4 > 2 5 10 $$$$