21468984 -OEChem-04262407443D 44 45 0 0 0 0 0 0 0999 V2000 -4.8804 1.0569 0.2626 P 0 0 0 0 0 0 0 0 0 0 0 0 1.5957 0.5126 -0.7110 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8160 -0.1575 0.1593 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2959 0.2809 0.3781 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9255 1.6712 -1.2329 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6226 2.0439 1.3639 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2737 -0.9561 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6408 -1.1253 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6303 -2.1445 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2162 -2.4972 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2556 0.3262 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4782 -0.0121 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5820 1.4392 -0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9488 1.2700 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7626 -2.6692 -1.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2216 -2.9598 1.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2997 1.2821 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7258 0.8470 0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1217 -0.1741 1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6638 1.4608 -0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4555 -0.5811 1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9975 1.0535 -0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3932 0.0325 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6294 -1.8831 -0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3171 -2.9539 0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2473 -2.5144 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7053 -3.2365 -0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1855 2.4435 -0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5565 2.1665 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1945 -1.9090 -2.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 -3.5429 -1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2027 -2.9641 -2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8344 -2.2972 2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6406 -3.9686 1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2159 -2.9793 1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2335 2.3442 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 1.1712 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3999 -0.6618 1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3677 2.2557 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7635 -1.3766 1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7278 1.5308 -1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4316 -0.2847 0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1085 0.8011 0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4682 2.4707 -1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 12 1 0 0 0 0 4 43 1 0 0 0 0 5 44 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 15 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 16 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > 21468984 > 0.8 > 1 10 11 34 82 56 12 51 84 42 31 29 69 64 62 63 21 47 52 53 50 15 72 58 33 39 91 76 75 44 87 54 19 79 68 14 55 26 36 61 8 85 77 57 73 23 13 30 59 81 48 65 27 38 80 18 35 25 2 66 89 70 24 6 7 17 71 20 22 16 37 88 45 5 3 60 32 49 86 41 90 74 46 78 40 28 43 83 9 4 67 > 30 1 1.51 10 0.14 11 0.08 12 0.08 13 -0.15 14 -0.15 17 0.42 18 -0.14 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 28 0.15 29 0.15 3 -0.35 38 0.15 39 0.15 4 -0.77 40 0.15 41 0.15 42 0.15 43 0.5 44 0.5 5 -0.77 6 -0.7 7 -0.14 8 -0.14 9 0.14 > 7 > 9 1 15 hydrophobe 1 16 hydrophobe 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 4 1 4 5 6 anion 6 18 19 20 21 22 23 rings 6 7 8 11 12 13 14 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0147973800000001 > 32.8728 > 45.707 > 10906281 52 18340219517656277125 11405975 8 18338515356485828376 12236239 1 17967532398185623300 12516196 113 11602825696339273972 12616971 3 16950277443128714604 12633257 1 18334009497589160632 12788726 201 18059856100020382488 13140716 1 18265900335711580153 13533116 47 16988565646422369934 13583140 156 16443338789247768221 13726171 33 17906207218767172332 13914758 101 14835856036455403466 14251764 18 18335420196471497784 14341114 176 18187365415995804096 14341114 328 18040431114376489498 14420673 8 18336546007176401826 14466204 15 18130788923611899784 15042514 8 18261114136015698811 15295992 7 17845927549924383656 15537594 2 17458057167106112010 15849732 13 16443062807597441599 17980427 23 18261958552060465439 1813 80 15719675372983759126 19489759 90 17561082505676458217 19784866 170 18409452474790875431 200 152 10087643706430812064 21033648 29 17703215326253907210 21236236 1 18339921623362582759 21403212 168 18335691698597457355 22182313 1 18128845043009898935 23402539 116 18130498708307851421 23559900 14 18270418139233272548 23598288 3 18122632922534820238 23622692 88 17313105267413046415 2838139 119 17560794416434443457 4073 2 17895759633899786712 4093350 32 16845021095626776567 5104073 3 18263074574091322184 5385378 56 18058740095464747522 56616090 46 18260546688894019023 59755656 215 18271250426422301782 59755656 520 18334851741034972775 7226269 152 18272369758934382273 9981440 41 18202006512488865435 > 447.83 13.89 2.67 1.2 7.38 1.92 0.01 -6.74 -3.06 -2.3 0.12 0.05 0.5 -0.06 > 926.389 > 258.1 > 2 5 10 $$$$