62373 -OEChem-03292411363D 42 43 0 0 0 0 0 0 0999 V2000 -0.4046 -1.6986 0.5692 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 -1.6316 -1.3646 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4865 0.7498 0.2023 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5388 0.3707 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 0.4498 1.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4118 1.0544 -1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 -0.0176 1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8711 0.5830 -1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8643 0.9993 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3672 -1.0961 -0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8923 0.3474 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6609 0.9756 -1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3314 1.5886 1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1929 -2.8018 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9336 1.5456 -1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6042 2.1584 1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4052 2.1369 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1176 -2.3292 -1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9674 -3.3844 1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8012 -0.1304 2.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3308 1.4918 1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3962 2.1423 -0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0043 0.8905 -2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2234 0.1336 2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7968 -1.0940 1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9564 -0.4534 -1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4144 1.1955 -1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0149 -0.7095 -0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3652 0.5170 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4474 0.9509 -0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3138 0.5245 -2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7588 1.6246 2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5194 -3.5788 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5573 1.5290 -2.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9736 2.6166 2.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3966 2.5799 0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7473 -3.1567 -1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5821 -1.9509 -1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7835 -1.5379 -0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5713 -4.2434 0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2790 -3.7043 2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6268 -2.6312 1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 10 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 13 16 2 0 0 0 0 13 32 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 33 1 0 0 0 0 15 17 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 M END > 62373 > 0.8 > 4 16 8 10 14 21 5 17 1 15 20 18 13 3 2 7 6 12 23 9 22 11 19 > 20 1 -0.43 10 0.66 11 0.27 12 -0.15 13 -0.15 14 0.28 15 -0.15 16 -0.15 17 -0.15 2 -0.57 3 -0.81 31 0.15 32 0.15 34 0.15 35 0.15 36 0.15 4 0.2 7 0.27 8 0.27 9 -0.14 > 5.2 > 5 1 2 acceptor 1 3 cation 3 14 18 19 hydrophobe 6 3 4 5 6 7 8 rings 6 9 12 13 15 16 17 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000F3A500000004 > 50.8375 > 25.371 > 104564 63 18338236093280053299 121448 382 18341887468321729677 12532896 13 18338519638320036055 12643181 29 18267875987310731510 12716301 132 18272077340459687538 12788726 201 18046921643015614890 13052359 8 18408037429259398219 13134695 92 17547290468320568167 13140716 1 18051419762217165275 13149001 5 17838932267801399182 13538477 17 18261662740762514384 13583140 156 17240485809832599824 14617773 55 17898015869644587556 14787075 74 18201430403098306401 14817 1 12934214929177691823 15295992 7 17561360703856697736 15309172 13 18262237698991171669 15852999 172 18341328890449700734 15906896 17 18411134766368252519 16752209 62 18265037193176867710 16945 1 18044355339536283671 17357779 13 17984410000313860183 18186145 218 18127417756620758540 19765921 60 18128813032607799689 20510252 161 18269268148190143194 20600515 1 17396382441114307715 20645476 183 18335975398314570628 21041028 32 17904495352066009283 21524375 3 18199178503809185932 22182313 1 17987820569619545190 2255824 54 17765437543678150301 22907989 373 18269283537058380988 23402539 116 17988351577827637732 23419403 2 16484985115516166419 23526113 38 17131556051077053888 23557571 272 18270964677937579700 23558518 356 17970354934564998028 23559900 14 18202280287348336680 25 1 17987798484380815288 2748010 2 18121808069865373711 3071541 236 18410004442491867331 404807 14 14326120015020566150 427121 178 18199765651972252673 4340502 62 18268440044832516625 474 4 18202002079982551384 5845 1 10073678830277933196 6992083 37 18040434399736424492 7364860 26 17622444935436263073 81228 2 18265615562109997235 9981440 41 17631429272880742266 > 374.29 5.87 3.26 1.45 5.71 3.17 -0.05 -2.82 -0.18 -4.07 -0.62 -0.18 -0.03 -0.01 > 778.496 > 213.2 > 2 5 10 $$$$