107765 -OEChem-04262422043D 65 70 0 1 0 0 0 0 0999 V2000 0.5308 2.1236 0.7977 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2952 1.7137 0.1021 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9763 -1.0340 -2.0087 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6294 4.0356 0.1796 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6771 -3.0602 0.6374 N 0 0 2 0 0 0 0 0 0 0 0 0 0.4138 -1.2424 -0.4613 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8136 -0.3025 0.7010 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3430 0.6798 -0.1004 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1794 0.8492 0.9163 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9702 -1.8594 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9951 -0.7191 0.1615 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6054 -2.2512 -0.6017 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1493 -0.4491 -1.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8084 0.7255 -1.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1015 -1.0677 2.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0010 0.4540 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9691 -1.5128 -0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2928 -0.9520 -0.6176 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0329 -2.2726 1.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0692 -0.0823 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8063 1.8072 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3122 0.1872 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5201 -4.2441 0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9212 -2.2848 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0849 0.7979 -0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7903 2.6975 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7264 2.9983 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9545 2.1773 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6929 0.4497 1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6363 1.6376 1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5953 0.8468 1.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 -2.5039 0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2607 -2.5289 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2377 -0.7694 1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 -2.9315 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2856 -1.1250 -2.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 -0.0747 -2.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2118 1.6204 -1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5992 0.7816 -2.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1569 -1.4243 2.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5403 -0.3992 2.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0496 -1.4838 -2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8383 -2.0767 -0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0751 -1.9336 1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9560 -2.8992 2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2355 -0.1132 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0505 1.0929 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4014 -4.8900 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5836 -4.0053 0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2193 -4.8426 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3168 -3.1491 -0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8873 -2.4286 -0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0846 -2.3454 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9536 0.4392 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7331 -1.9459 -2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0278 3.1198 -0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3371 3.4076 0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5701 3.6538 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7477 2.8514 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8237 0.6452 1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1963 -0.4286 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7589 4.1957 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5541 1.4698 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1630 2.5533 0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9139 1.7966 2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 21 1 0 0 0 0 2 8 1 0 0 0 0 2 27 1 0 0 0 0 3 18 1 0 0 0 0 3 55 1 0 0 0 0 4 26 1 0 0 0 0 4 62 1 0 0 0 0 5 12 1 0 0 0 0 5 19 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 18 1 0 0 0 0 11 34 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 22 29 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 28 2 0 0 0 0 25 54 1 0 0 0 0 26 28 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 M END > 107765 > 0.8 > 1 2 > 24 1 -0.36 12 0.27 16 -0.14 17 0.14 18 0.28 19 0.27 2 -0.56 20 -0.14 21 0.08 23 0.27 25 -0.15 26 0.08 27 0.28 28 -0.15 3 -0.68 4 -0.53 5 -0.81 54 0.15 55 0.4 59 0.15 62 0.45 7 0.14 8 0.28 9 0.28 > 5.8 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 30 hydrophobe 1 4 donor 1 5 cation 5 1 7 9 16 21 rings 6 16 20 21 25 26 28 rings 6 5 6 7 12 15 19 rings 6 6 7 12 16 17 20 rings 8 6 7 8 9 10 11 13 14 rings > 30 > 7 > 0 > 0 > 0 > 0 > 1 > 3 > 0001A4F500000001 > 153.4205 > 62.764 > 10165383 225 18114196254219913212 10411042 1 17906176148356548178 10863032 1 18270966876369718887 10906281 52 18195540405376903056 10948715 1 18194965377368023956 1100329 8 17761492491378055041 11578080 2 17459458962320960301 12035759 4 18201449055539711112 12422481 6 18265591257096148904 12553582 1 18268143150385155903 12633257 1 18270396067280565899 12644460 14 18337678524930814035 12788726 201 17345485786494486241 13009979 54 17555457228216189354 13140716 1 18266456688420849992 13224815 77 18333725840932632847 13583140 156 18264230083386502905 13878862 14 18190723264541592437 14223421 5 18335415760012887271 14713325 29 17041477791988022320 14787075 74 17760080014273905295 14790565 3 18267030646513308801 14955137 171 17831019031139854578 15219462 58 17096382630728105225 15238133 3 16629688310706044833 1601671 61 18202286896364190305 16945 1 18409443704578634594 17349148 13 10737285757797620165 1813 80 17983013349858643334 19591789 44 18194681707357303706 20600515 1 17478040558827992416 20691752 17 17821725061477145807 20775438 99 17614227361740054845 20905425 154 18342458106203333588 21421861 104 18335140830334298979 23559900 14 18129946671792606214 23566358 27 18336268946502495951 238 59 18336551624454820730 25147074 1 18201709648913001207 3383291 50 18337386145950575922 350125 39 18337959969621363164 404807 78 16812616572913688439 4340502 62 17749404658664468427 460360 51 17970897865485942165 474 4 18335986483688653485 5104073 3 18410574036865139307 633830 44 18270401723093040653 6442390 28 18118967137888141834 70251023 43 18413393124528842727 > 588.93 7.84 4.03 1.44 8.48 0.22 0.02 -2.08 0.34 -3.47 0.73 0.15 0.46 -1.17 > 1319.363 > 309.1 > 2 5 10 $$$$