66705948 -OEChem-05102409403D 37 37 0 1 0 0 0 0 0999 V2000 1.3052 -0.4278 -0.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4788 -0.5817 2.3873 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 -2.0170 0.6879 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5047 0.3470 0.3347 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9985 2.0869 0.2758 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0377 1.2031 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9810 0.1998 0.1890 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0817 0.5268 -1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3089 2.2705 -1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7499 1.9294 0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 -0.9261 1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -0.7730 -0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9437 0.2091 -0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3977 -2.1074 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2768 -0.1429 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 -2.4594 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6704 -1.4772 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2565 0.8811 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5592 1.2587 0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2700 0.7691 0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7942 1.2592 -1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6570 -0.2249 -0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6099 0.0286 -2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0103 3.0270 -1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5451 2.7901 -0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8163 1.8275 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4321 2.7000 0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3453 1.2339 1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0294 2.4191 1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6394 1.2511 -0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3297 -2.8767 -1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8141 -1.3048 2.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -3.4985 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6965 -1.7980 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4847 0.6861 0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6850 1.9919 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3457 1.7576 1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 32 1 0 0 0 0 3 11 2 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 18 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 66705948 > 0.8 > 2 31 20 13 55 50 57 15 33 18 28 22 44 43 52 58 53 47 60 56 40 4 35 39 29 11 14 45 37 32 24 38 54 30 46 26 42 36 19 27 59 12 23 3 49 51 7 25 16 41 1 10 21 17 34 9 48 6 8 5 > 20 1 -0.36 11 0.66 12 0.08 13 -0.15 14 -0.15 15 0.09 16 -0.15 17 -0.15 18 0.63 19 0.28 2 -0.65 3 -0.57 30 0.15 31 0.15 32 0.5 33 0.15 34 0.15 4 -0.43 5 -0.57 7 0.34 > 6 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 3 2 3 11 anion 4 6 8 9 10 hydrophobe 6 12 13 14 15 16 17 rings > 19 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 03F9DA1C00000002 > 62.1164 > 35.587 > 10366900 7 17168429371130045661 10382601 240 17822563993508219960 10498660 4 18130791195733670081 10759866 29 18335427863104237248 10980938 120 18114174255233651988 12173636 292 18342736364249396831 12202030 40 14274282649784979762 12251169 10 18335416837880996807 12363563 72 11386369248883893793 12644460 14 18187938239345744594 12892183 10 17313389998344310305 13533116 47 17749390309263226043 13538477 17 18411412951341842694 13583140 156 17385722517655083437 13965767 371 18335130956284067572 14178342 30 18192415575728277858 14252887 29 14057007104579135812 14787075 74 16672751069738736142 15527383 91 18113893819839597578 15669948 3 18270958071940353151 16752209 62 18058160803429985583 17834072 32 18343025505953999753 18186145 218 18411135831314160588 201361 129 18260828245801986774 20233049 118 18059858376574380376 204376 136 18341899567729821303 20510252 161 18058172898110417371 20715895 44 17904193742641908653 21503847 285 18260556653555905340 21524375 3 18131068178506911591 21756936 100 17318476528171440948 21864079 5 18271242819534274613 23493267 7 18271252710891553526 23557571 272 17702097173930248986 23558518 356 17758962906006907492 23559900 14 18059584546143617382 23598291 2 18261945293517793622 23598294 1 18339920540819976955 23622692 88 18337380548779701850 2637199 183 18336561472788424366 2748010 2 17400904315980880358 3286 77 16226600767556617864 38570 142 17606712307376219460 44154327 71 18412268320038646357 474 4 17605839346356110292 495365 180 16917063339483165390 5104073 3 18336541715743970242 6333272 397 18412550877526216829 633830 44 17917711284168202037 7097593 13 18190162530131834658 7615 1 18265030583084958358 7808743 9 18199465631095090936 7832392 63 18339080492566793932 9999458 23 18188496761177905870 > 361.66 8.9 2.5 1.28 6.23 0.33 0.47 -5.18 1.49 0.29 -0.2 -1.4 0.09 -1.27 > 743.867 > 209.7 > 2 5 10 $$$$