57345727 -OEChem-04192406493D 82 86 0 1 0 0 0 0 0999 V2000 3.3859 0.3112 0.7294 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7504 -0.5792 -0.7297 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2671 -2.6704 -0.4946 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1900 2.8695 -2.0730 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0055 -2.0096 -0.1279 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1365 -0.5926 2.1086 N 0 0 2 0 0 0 0 0 0 0 0 0 1.7599 2.3062 -0.4163 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -2.0303 0.9526 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2470 -0.5601 0.8552 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6010 -2.4334 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 -0.1002 2.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5457 -2.9990 1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8868 -2.9251 0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5508 -0.8532 -0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 0.6908 -0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6365 0.1353 -1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 0.2030 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5185 -2.2251 1.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -3.4859 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4230 -0.5761 3.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7799 1.6824 -1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8858 0.5672 -2.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9173 -0.5603 0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0194 2.0996 -2.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0690 1.5425 -3.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1649 -0.2814 1.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7954 -1.5481 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5644 2.8459 -0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2906 -0.9900 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9211 -2.2567 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1689 -1.9777 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3408 3.4218 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7165 3.4648 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1858 3.9177 1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4218 -1.9515 -0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5657 4.0040 0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 4.4568 2.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0391 4.4999 2.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3566 -0.7703 -1.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6501 -2.4085 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5198 -0.0461 -1.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8132 -1.6845 -0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7480 -0.5033 -1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3394 -2.1435 1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6064 -0.4831 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1772 -2.0285 -1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6072 -3.5218 -0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5302 0.9894 2.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0544 -0.4846 2.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8452 -2.8723 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0177 -2.9064 2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9012 -4.0358 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2879 -3.7610 0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1766 0.4827 0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9977 1.1444 1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0689 -2.9479 2.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7535 -1.7664 2.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2269 -1.4410 1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 -2.7504 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4912 -4.3004 0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4949 -3.8955 -1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1889 -1.1890 4.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -1.0154 3.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4734 0.4369 3.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7081 0.1544 -3.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4432 2.8894 -2.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2623 1.8820 -4.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8308 2.1758 0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2732 0.4823 2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8362 -1.7581 -0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2455 -0.7675 1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8211 -3.0209 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1480 3.0767 -1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2527 3.9299 1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6372 4.0351 0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2531 4.8486 3.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7002 4.9200 2.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4165 -0.4029 -1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7065 -3.3277 0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4699 0.8710 -2.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7696 -2.0404 -0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6539 0.0599 -1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 14 2 0 0 0 0 3 31 1 0 0 0 0 3 35 1 0 0 0 0 4 28 2 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 28 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 12 1 0 0 0 0 8 44 1 0 0 0 0 9 11 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 53 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 22 65 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 26 29 1 0 0 0 0 26 69 1 0 0 0 0 27 30 2 0 0 0 0 27 70 1 0 0 0 0 28 32 1 0 0 0 0 29 31 2 0 0 0 0 29 71 1 0 0 0 0 30 31 1 0 0 0 0 30 72 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 36 1 0 0 0 0 33 73 1 0 0 0 0 34 37 2 0 0 0 0 34 74 1 0 0 0 0 35 39 2 0 0 0 0 35 40 1 0 0 0 0 36 38 2 0 0 0 0 36 75 1 0 0 0 0 37 38 1 0 0 0 0 37 76 1 0 0 0 0 38 77 1 0 0 0 0 39 41 1 0 0 0 0 39 78 1 0 0 0 0 40 42 2 0 0 0 0 40 79 1 0 0 0 0 41 43 2 0 0 0 0 41 80 1 0 0 0 0 42 43 1 0 0 0 0 42 81 1 0 0 0 0 43 82 1 0 0 0 0 M END > 57345727 > 1.2 > 1 57 19 85 21 51 91 80 83 99 33 62 93 66 6 98 31 69 42 95 26 92 90 14 104 78 47 30 9 106 79 22 29 63 11 103 24 82 36 12 102 55 46 70 16 39 94 89 23 32 44 73 53 105 84 35 17 28 71 97 10 45 86 87 27 96 100 101 4 7 2 77 25 18 67 88 15 8 65 61 3 59 38 60 58 34 49 72 52 5 54 56 64 81 37 41 68 40 48 76 43 74 75 13 50 20 > 57 1 -0.36 10 0.3 11 0.27 13 0.3 14 0.54 15 0.08 16 0.09 17 0.41 2 -0.57 20 0.27 21 0.12 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.54 29 -0.15 3 -0.17 30 -0.15 31 0.08 32 0.09 33 -0.15 34 -0.15 35 0.08 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 5 -0.66 6 -0.81 65 0.15 66 0.15 67 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 79 0.15 80 0.15 81 0.15 82 0.15 9 0.28 > 11 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 donor 3 13 18 19 hydrophobe 6 15 16 21 22 24 25 rings 6 23 26 27 29 30 31 rings 6 32 33 34 36 37 38 rings 6 35 39 40 41 42 43 rings > 43 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 036B06BF00000001 > 162.3711 > 55.822 > 10190206 1 17537201182837524044 10622 236 18261401018319188356 11115154 58 18412265034810678145 11578080 2 18201433620334890592 11607047 403 18197770210694701664 11720765 8 18268428108834083981 1200032 147 15140954114714765917 12355185 293 18409438190304668445 14068700 675 18412827971204165256 14415361 349 17976826389465522030 14537116 161 18260819445936126933 14747281 78 15068620500150247261 15183329 4 18336266825611253695 15264996 74 18195526982801970833 15439362 3 18047188845346795044 15444296 7 17974028170653179544 18365409 1 17979636728333233721 21033648 29 14707212175204768106 21779490 27 18271523079790231929 23559900 14 18198330944492314875 3388396 114 18191329237019056324 4066623 53 18411696608167857505 42767 28 17168143447036390025 513532 50 17914608608642410641 6697151 62 17988074621488721797 6700243 42 17487086446721349316 > 846.5 19.74 5.58 2.61 27.29 6.2 -0.07 -22.51 10.65 -0.03 -2.02 -1.68 1.58 -3.83 > 1828.894 > 461.4 > 2 5 10 $$$$