51743389 -OEChem-04262412153D 72 73 0 1 0 0 0 0 0999 V2000 -0.1932 -0.5188 1.7514 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0606 2.9094 -1.5410 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7632 1.9776 1.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7173 0.2276 -0.3735 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6134 1.7438 -0.3836 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 -0.3185 1.2769 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0863 -1.7163 0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6618 0.3868 -0.8221 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0480 -0.2236 0.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7898 0.0100 2.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6079 -1.7837 0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7256 0.5775 -1.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.9163 -0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0522 -3.1920 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 1.4624 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3077 1.4069 3.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4009 -1.8053 -1.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0792 2.0359 -1.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1618 -1.2245 0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5550 -3.2601 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1137 -3.0023 -1.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 2.6945 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8503 -3.3106 -0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8743 -2.4218 0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6192 -1.4969 -3.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3102 2.0496 1.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2569 2.7117 -1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2452 0.9624 0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6118 -4.5907 -0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9417 4.0889 -1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 4.1564 -1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 0.3799 1.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0985 0.4352 0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7793 -2.4377 1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6137 -2.0597 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6824 0.8021 -1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8617 -0.0551 2.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2882 -0.7229 3.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1116 -1.4932 1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9122 -1.0675 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3549 0.3485 -2.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6258 -0.0298 -1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7692 -3.9076 1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5411 -3.4964 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 1.5008 3.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5870 1.6313 4.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7644 2.1654 2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2185 -0.5655 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9860 1.2720 -1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8652 -2.5791 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8506 -4.2748 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0980 -2.9909 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8548 3.4916 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1187 3.1411 -0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0954 -3.7002 -2.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4448 -2.6502 1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8567 -0.5087 -3.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8539 -2.2088 -3.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4523 -1.5885 -2.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9014 2.8297 1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 1.6167 2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2229 2.2694 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6778 0.1548 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8971 1.3864 0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9685 -5.3886 -0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 -4.8844 -1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4829 -4.4964 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6127 4.9273 -1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9008 4.9715 -1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7277 1.1545 2.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7757 -0.3888 1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4914 -0.0807 2.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 18 1 0 0 0 0 2 31 1 0 0 0 0 3 15 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 15 1 0 0 0 0 5 22 1 0 0 0 0 5 49 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 33 1 0 0 0 0 7 11 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 36 1 0 0 0 0 10 16 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 18 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 27 2 0 0 0 0 19 24 2 0 0 0 0 19 48 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 23 2 0 0 0 0 21 55 1 0 0 0 0 22 26 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 29 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 28 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 30 1 0 0 0 0 27 62 1 0 0 0 0 28 32 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 31 2 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 M END > 51743389 > 1.2 > 1 15 37 42 54 22 20 32 51 8 19 23 47 38 52 50 30 11 27 49 2 3 21 35 9 6 45 57 5 58 53 16 43 18 61 14 29 59 26 10 17 55 48 25 34 44 24 12 4 36 13 39 7 56 40 60 28 41 33 46 31 > 30 1 -0.57 12 0.48 13 -0.14 15 0.57 17 -0.14 18 -0.04 19 -0.15 2 -0.28 21 -0.15 22 0.3 23 -0.14 24 -0.15 25 0.14 27 -0.15 29 0.14 3 -0.57 30 -0.15 31 -0.01 4 -0.66 48 0.15 49 0.37 5 -0.73 55 0.15 56 0.15 6 0.06 62 0.15 68 0.15 69 0.15 8 0.5 9 0.57 > 15 > 10 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 32 hydrophobe 1 5 donor 5 2 18 27 30 31 rings 5 6 7 10 11 14 hydrophobe 6 13 17 19 21 23 24 rings > 32 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 03158A9D00000001 > 60.2635 > 50.751 > 11578080 2 17898880970837874748 11828532 37 16881038026516856203 12160290 23 17626943428859300084 13149001 5 17975416815226299396 13583140 156 18268427924097307710 14713325 29 18336813247782199796 15219462 58 17560509634206094169 15775530 1 18337118851890116724 20600515 1 16805888519243244725 20775438 99 17977916043805282503 229495 10 18272643567425520279 23419403 2 18122642560547024432 23559900 14 17827364272418108462 244849 19 18191031092798918352 255183 313 17840854489473721032 4340502 62 17559969894345714147 469060 322 17981583159986812767 6004065 56 17900821858211738435 6523845 18 18059857324823915914 7399639 24 18340200898915098148 9981440 41 18125690527107311016 > 630.97 10.27 5.68 2.54 0.91 0.4 0.5 5.65 4.97 1.62 -2.75 0.61 -0.54 3.56 > 1286.85 > 365.5 > 2 5 10 $$$$