46907754 -OEChem-05012417323D 38 41 0 0 0 0 0 0 0999 V2000 7.9238 -1.9698 0.1359 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7215 2.6236 -0.4516 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0268 0.6516 0.1044 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1384 -0.8083 1.0547 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6124 -0.5164 -1.1284 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3230 0.1633 0.0657 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1584 -1.0277 0.2131 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8924 -0.8660 -1.0905 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7738 -0.1315 0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7426 -1.1138 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4023 1.3014 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 -0.7488 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9786 1.6547 0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1915 -0.4910 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3186 1.0020 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5035 0.8430 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 2.1844 -0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7756 0.1834 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9105 0.8953 0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8773 -1.1705 -0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1470 0.2536 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1138 -1.8124 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2485 -1.1003 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7199 -0.1921 1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9727 -2.1372 0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7952 -1.1086 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4873 1.4111 -0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1068 2.0159 0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 -1.4318 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2122 -0.9018 1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9223 1.7015 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7895 2.6638 0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1373 2.9212 -0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0780 -1.2999 0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8686 1.9463 0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0078 -1.7455 -0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0211 0.8214 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1762 -2.8675 -0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 14 2 0 0 0 0 5 8 2 0 0 0 0 5 14 1 0 0 0 0 6 15 2 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 33 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 35 1 0 0 0 0 20 22 2 0 0 0 0 20 36 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 M END > 46907754 > 0.8 > 1 14 10 6 11 2 19 8 17 15 3 13 20 5 4 9 7 16 12 18 > 27 1 -0.11 12 0.37 13 0.37 14 0.34 15 0.46 16 0.17 17 -0.11 18 0.05 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 0.11 3 -0.82 33 0.15 34 0.27 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.71 5 -0.23 6 -0.57 7 0.57 8 -0.42 9 0.18 > 4.2 > 7 1 1 hydrophobe 3 3 6 15 cation 3 4 5 14 cation 5 2 6 15 16 17 rings 5 4 5 7 8 14 rings 6 18 19 20 21 22 23 rings 6 3 9 10 11 12 13 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02CBC16A00000001 > 46.7705 > 35.523 > 10 15 12391510884358725782 106641 1 15410606012916592898 10670039 82 15864343619766274375 10753850 27 18333446530656271952 11211813 128 18271525305089420398 11796584 16 17095525140712472610 12166972 35 18272934946360075665 12236239 1 18273498978903263249 12516196 113 18202282502807883936 12555020 224 18334855048159757987 12596602 18 17203895136949886834 12760667 363 18413390938885601193 13177829 20 16271920532689016074 13533116 47 18271526489471635680 13668630 136 18113054943442884931 13685833 64 18408887338894266274 13862211 1 18410857654856450048 13885169 127 18339079294540255197 14216079 64 18410573959862156518 14251752 14 16877652457460523871 14251764 18 18272936029197527808 14931854 50 17604151420246267282 15183329 4 16588020195409397941 15188451 53 18201717340840621680 15510800 12 18339095812831865138 15690457 1 18130782369354473782 15716309 27 17989205949569029255 17492 89 18120096336113869475 1768 124 17918275337949785478 17857418 61 18272089413533472535 18006028 8 18410855456329222636 1813 80 17603873282559184180 18222031 100 18259703402468018816 19784866 240 18334019392903985077 200 152 18272089409618573153 20028762 73 18273496771200967862 20526848 3 8934997083788506050 21150785 3 16226052201438185822 21236236 1 18340770356387804505 21267235 1 18408047307494197016 21304304 249 18411703171468554566 21365058 113 17167868594873390245 21682296 61 18339649949163663731 22224240 67 12247677171175308085 23198884 109 14490470881191435277 23402539 116 18201719548907797621 23522609 53 18054543349934907737 23559900 14 18263362658500591409 23576562 1 14924809928345799270 28498 318 18335136488707781871 29717793 49 18260550034510103292 3004659 81 17894349982409285340 3014063 24 18272367568374005966 335352 9 18335985345532791839 3383291 50 18408044021924240443 4340502 62 14979961363275987140 437815 12 18186518813132527917 46194498 28 17530683251278557076 465052 167 18413113866097492262 5104073 3 12175086297123955967 559249 180 18410575046467510585 5718773 13 18411980256292083230 5758199 1 9295288347975150559 59682541 35 18271798039643614754 59755656 215 17822005402329503883 6138700 20 18334576824125072483 > 453.23 20.68 2.2 0.82 3.33 0.91 0.05 -14.98 0.17 -1.68 0.21 0.66 -0.06 -0.16 > 956.931 > 259.2 > 2 5 10 $$$$