68019409 -OEChem-04252416573D 78 82 0 1 0 0 0 0 0999 V2000 3.1561 5.7521 0.7597 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3268 -2.0829 -0.6405 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4435 -3.0981 2.7745 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4863 -1.2225 -1.1206 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4420 -0.8808 -1.9372 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6093 0.0236 -0.6097 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4362 -1.4511 0.3389 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0733 -1.2648 0.5067 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5613 -1.9576 1.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5739 -1.0058 0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0408 -2.3117 1.6601 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0854 -0.2727 -0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2889 -3.1027 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3852 -0.8933 -0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7106 -2.3833 -0.8380 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0541 1.2422 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0889 -2.3028 -1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5935 -0.2506 -0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3156 1.1004 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8601 2.4139 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6191 -2.7127 -2.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6137 -3.2972 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2313 2.1773 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8759 -0.8804 -0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2464 3.2593 -1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2496 2.6961 1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6732 2.4172 1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6782 2.9820 -1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2945 -0.7837 -2.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0220 4.3868 -0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0252 3.8238 1.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5622 3.4619 1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5672 4.0266 -0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4115 4.6691 0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6799 -2.1093 0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0092 4.2666 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5367 -2.2601 -0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0479 -2.6066 1.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7616 -2.9081 -0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2727 -3.2547 1.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1296 -3.4054 0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5949 -0.3070 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9907 -2.8802 1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3944 -1.3253 2.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0426 -1.9568 0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3363 -0.4097 1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6476 -1.3986 1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2399 -0.8356 -1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6064 0.6808 -0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3651 -3.2738 0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8198 -4.0903 0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7746 -3.0740 -1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9884 -2.4791 -1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7118 -2.7423 -2.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2562 -3.7118 -2.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2738 -2.0132 -3.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7007 -3.4033 -0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3309 -2.9842 0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1887 -4.2919 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2635 -2.5808 3.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 3.0530 -2.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9569 2.0468 2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3349 1.7987 2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3437 2.8082 -2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6398 -1.5430 -3.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2425 -0.5449 -2.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8865 0.1231 -2.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8788 -1.3826 1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3229 5.0453 -1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3286 4.0438 2.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9064 3.6486 2.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9154 4.6532 -1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7014 5.0800 0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3220 -1.9029 -1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3895 -2.4960 2.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4297 -3.0262 -1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5593 -3.6420 2.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0833 -3.9100 0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 11 1 0 0 0 0 3 60 1 0 0 0 0 4 15 1 0 0 0 0 4 29 1 0 0 0 0 5 24 2 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 24 1 0 0 0 0 7 35 1 0 0 0 0 7 68 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 42 1 0 0 0 0 9 11 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 12 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 13 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 15 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 52 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 23 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 25 30 1 0 0 0 0 25 61 1 0 0 0 0 26 31 2 0 0 0 0 26 62 1 0 0 0 0 27 32 1 0 0 0 0 27 63 1 0 0 0 0 28 33 2 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 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 2 0 0 0 0 32 71 1 0 0 0 0 33 36 1 0 0 0 0 33 72 1 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 36 73 1 0 0 0 0 37 39 1 0 0 0 0 37 74 1 0 0 0 0 38 40 2 0 0 0 0 38 75 1 0 0 0 0 39 41 2 0 0 0 0 39 76 1 0 0 0 0 40 41 1 0 0 0 0 40 77 1 0 0 0 0 41 78 1 0 0 0 0 M END > 68019409 > 1.2 > 1 73 16 63 61 50 28 67 64 38 59 58 23 46 57 66 42 35 53 60 70 13 20 48 72 52 44 71 22 55 14 24 30 39 54 34 43 65 37 51 21 62 25 29 49 33 68 56 41 26 17 12 2 9 36 4 15 45 19 31 27 18 11 32 6 47 7 69 40 8 5 10 3 > 52 1 -0.19 11 0.28 12 0.26 14 -0.33 15 0.56 16 -0.2 17 0.18 18 -0.09 19 -0.05 2 -0.56 20 0.05 23 0.05 24 0.72 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.19 35 0.12 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.56 40 -0.15 41 -0.15 5 -0.57 6 0.05 60 0.4 61 0.15 62 0.15 63 0.15 64 0.15 68 0.37 69 0.15 7 -0.55 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 0.28 > 11.2 > 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 3 17 21 22 hydrophobe 5 6 14 16 18 19 rings 6 2 8 9 11 13 15 rings 6 20 25 26 30 31 34 rings 6 23 27 28 32 33 36 rings 6 35 37 38 39 40 41 rings > 41 > 2 > 1 > 0 > 0 > 0 > 1 > 2 > 040DE4D100000001 > 113.8142 > 66.009 > 10006869 2 18199190770958372485 10050765 1 18410011057137927997 10675989 125 17835525190963677644 11578080 2 10303819812712302529 117089 54 18336834070206332770 12608794 3 17775278409123591063 13140716 1 18413109476978960781 13540713 4 18043228302032969901 13692115 27 18411139121349072070 14068700 675 18334853939942450179 14725015 67 18409165524369822099 15001296 14 18336832979753326124 19311894 1 18193839240979582673 21033648 29 17488723585460134266 21703447 108 18336826510619760465 22223350 30 18339921515661859552 22311459 1 18412830204735547607 23559900 14 17386286622807592639 2747138 104 18411984684504157506 32027 91 18261389013976248187 70251023 43 18337114565696962489 > 803.05 15.96 7.84 1.98 3.97 9.22 0.12 -22.36 4.39 -1.45 1.97 1.42 -1.17 0.16 > 1735.581 > 443.6 > 2 5 10 $$$$