60193776 -OEChem-04242420463D 71 75 0 1 0 0 0 0 0999 V2000 1.3195 4.1727 -2.0356 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5862 3.0343 -0.3265 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2269 -3.5249 0.9637 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1419 -2.0422 -0.3426 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4979 2.1010 -0.7478 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8547 0.5643 -0.2604 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7175 4.2068 0.3087 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6637 -0.4390 -0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0655 -1.6077 -1.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3918 -0.6151 0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0458 -3.1095 0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8392 -0.3812 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0969 0.9014 -1.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5809 -1.8257 -1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8916 -0.8928 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5755 -2.3198 -0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1872 -4.0688 0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7949 -4.5883 0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5354 0.8131 -0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9877 2.1819 -0.7615 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7866 -1.3907 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0373 -0.7690 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4901 2.7693 -2.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 3.1084 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7155 -2.7692 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9071 1.5585 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2095 -1.4564 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8790 -3.4697 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1084 -2.8217 0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4516 5.3265 0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7774 5.1437 2.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4566 -2.8039 1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 5.0137 3.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6745 -1.4401 -2.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6154 -2.5469 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9435 -1.4522 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2478 0.2703 1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0111 -2.5585 1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7692 0.9063 -2.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1851 0.9985 -1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0693 -0.9825 -2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7562 -2.7123 -2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2805 -1.0907 1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4076 0.0042 0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1644 -1.3983 -0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7876 -2.9023 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6291 -4.1898 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8887 -4.1673 1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5601 -5.0336 1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3020 -5.0573 -0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3074 2.8059 0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9380 2.3778 -2.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5511 2.5759 -2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 -3.3012 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4742 1.5094 -1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4962 2.5578 -0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5570 1.3387 0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1391 -0.9033 0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8113 -4.5313 0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2873 4.3087 0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6357 4.5282 -2.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8348 6.2198 0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3771 5.4645 0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3625 6.0040 2.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4011 4.2527 2.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7237 -2.4048 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4445 -2.0294 1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2397 -3.5175 1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0419 4.1174 2.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1194 5.8857 3.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8135 4.9403 4.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 61 1 0 0 0 0 2 24 2 0 0 0 0 3 29 1 0 0 0 0 3 32 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 5 24 1 0 0 0 0 6 19 1 0 0 0 0 6 22 1 0 0 0 0 6 26 1 0 0 0 0 7 24 1 0 0 0 0 7 30 1 0 0 0 0 7 60 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 13 1 0 0 0 0 9 14 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 15 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 38 1 0 0 0 0 12 19 2 0 0 0 0 12 21 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 27 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 25 28 2 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 29 2 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 33 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 M END > 60193776 > 1 > 1 21 3 18 10 16 17 8 11 13 12 19 7 9 4 15 5 14 20 6 2 > 38 1 -0.68 11 -0.19 12 -0.18 13 0.3 14 0.27 15 0.27 16 0.37 17 -0.2 18 -0.2 19 -0.33 2 -0.57 20 0.48 22 -0.15 23 0.28 24 0.69 25 -0.15 26 0.26 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 0.3 32 0.28 38 0.1 4 -0.81 47 0.1 48 0.1 49 0.1 5 -0.66 50 0.1 54 0.15 58 0.15 59 0.15 6 0.05 60 0.37 61 0.4 7 -0.73 8 0.18 > 10.2 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 33 hydrophobe 1 4 cation 1 6 cation 1 7 donor 5 6 12 19 21 22 rings 6 21 22 25 27 28 29 rings 6 4 8 9 10 14 15 rings 6 5 8 12 13 19 20 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03967BF000000001 > 80.6593 > 61.071 > 10074138 170 17977084787345327403 10165383 225 17177720429364110389 10258939 38 16662307719340794780 10411042 1 18333446543383859918 11014199 57 18334574595211138774 11115154 58 17839981292990275701 11578080 2 17700661074653366080 12107183 9 18336553725190376539 12160290 23 17690237605189642247 13140716 1 18410569548466188838 13540713 5 18188221888525343180 13911987 19 17608954297473602748 13955234 65 17834680774797215787 14400156 188 18048045356315437314 14444916 359 16754385908271468306 14790565 3 16818844274843185039 14955137 171 18122912189798009630 15475509 84 18271248218339951225 16096371 109 17621033596904707379 16989378 47 12544016459057432409 16992752 21 18335992995656017022 17980427 26 17407672282902296509 18393751 57 17545888122332275545 19319366 153 17759811737541570965 21033648 29 14979417113980353643 21120745 212 18339091405957308940 21344244 78 18268702977759982683 23559900 14 18191860339953507699 3380486 145 17841394250645439006 4616759 239 17910367539112360370 5309563 4 18334290976640344794 6376802 137 17987214661477445373 6697151 62 18268408296481971535 79837 15 17838054806388494537 9896288 288 18196929968556644626 > 641.59 10.11 8.73 1.82 6.36 11.1 -0.49 -20.31 -3.37 0.72 -5.64 0.03 2.71 -2.06 > 1363.004 > 358.5 > 2 5 10 $$$$