119124 -OEChem-10171907063D 22 23 0 0 0 0 0 0 0999 V2000 -0.7248 0.4880 2.4977 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4468 -2.9529 0.3191 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.0656 0.6661 2.0754 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.8183 2.6492 -0.5037 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.3193 0.1884 -1.0501 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4213 -0.3408 0.1768 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 -0.0309 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7533 -0.1197 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5239 0.2320 0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 -1.3251 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4964 1.0481 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2393 -0.2219 -1.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9051 0.3040 0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8866 1.0104 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7887 -1.3627 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6205 -0.1501 -1.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4534 0.1129 -0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5329 -0.1950 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9905 1.9883 -0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6077 -0.4282 -2.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2914 -2.3038 0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0252 -0.3022 -2.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 13 1 0 0 0 0 10 15 2 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 M END > 119124 > 0.6 > 2 1 > 20 1 -0.11 10 0.11 11 -0.15 12 -0.15 13 0.11 14 0.11 15 -0.15 16 -0.15 17 0.11 18 0.11 19 0.15 2 -0.11 20 0.15 21 0.15 22 0.15 3 -0.11 4 -0.11 5 -0.11 6 -0.11 9 0.11 > 1 > 8 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 hydrophobe 6 7 9 12 13 16 17 rings 6 8 10 11 14 15 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001D15400000002 > 55.2991 > 40.601 > 10366900 7 17676206836207722540 11132069 177 15429753973855182501 11582403 64 16231338704794424687 11640471 11 17917164796455167681 11725454 13 17024839741154032453 12119455 92 18040713671199655154 12236239 1 17989202633611670798 12390115 104 17831314057477135116 12403259 415 17458069282618275984 12592029 89 18187633674625324874 13140716 1 18262798609710366226 13583140 156 16878489242055559488 13965767 371 16766519148000886216 14787075 74 18129668641886036491 15219456 202 17676207987132415661 15309172 13 18333455347881498810 15342168 16 18116434928197089844 15375358 24 17385440995307138503 16752209 62 16702012042534913087 16945 1 18336263440259444502 1813 80 17984431733117669822 18186145 218 18411420626717276732 192875 21 18201719565876670608 19862831 5 17988921193052785900 200 152 18340478998252950221 20279233 1 17385726863734757919 204376 136 18335142041641709030 20600515 1 15841546392340487889 20645477 70 18187918418151307959 20871999 31 16271934834951321041 21033648 29 17749096820915322340 21267235 1 16845572041135860815 21756936 100 17914076401911750832 22079108 93 18269286827171744865 23366157 5 17272313257484995967 23402539 116 16056595422147218552 23419403 2 14136380067314890906 23526113 38 17532645728883038731 23557571 272 16371000759330255663 23559900 14 16081088147858111018 23569943 247 17841159857750178014 23598291 2 18059866008546551473 34934 24 17560526079925754057 4340502 62 18339381698934609651 474 4 18413389856311249316 495365 180 18187914097318989713 5104073 3 18263364844907503200 59755656 215 15285911417012277987 602551 16 15502383356604546648 633830 44 18200613439439764596 69090 78 17821723953454815179 77492 1 17989204832645462815 8272917 22 18338796689754777679 9999458 23 17821442478868293510 > 406.09 9.8 2.05 1.82 0.39 0.65 -0.87 -2.77 1.04 2.47 -0.03 -2.48 -0.38 -0.92 > 789.457 > 248.3 > 2 5 10 $$$$