21459068 -OEChem-03292404053D 27 28 0 0 0 0 0 0 0999 V2000 -2.5725 2.8014 0.6872 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1179 0.5221 0.8372 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3161 0.4214 -2.3985 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7325 -2.9436 0.0331 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2484 0.3242 -0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1066 0.2608 -1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2919 0.0052 -0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7731 1.5431 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0234 -0.8333 -0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0729 1.6044 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3230 -0.7721 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8477 0.4467 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1202 -0.1840 1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -0.0450 -0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2266 -0.4229 1.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6765 -0.2840 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5047 -0.4731 1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1014 -1.9713 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 2.4442 -0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6093 -1.7819 -0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1423 -0.1527 1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7323 0.0988 -1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 -0.5701 2.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.3232 -0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3661 -0.6592 1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8955 3.4886 0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5440 -0.3498 0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 26 1 0 0 0 0 2 12 1 0 0 0 0 2 27 1 0 0 0 0 3 6 2 0 0 0 0 4 18 3 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 16 2 0 0 0 0 14 22 1 0 0 0 0 15 17 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 M END > 21459068 > 0.6 > 1 2 > 27 1 -0.53 10 0.08 11 0.07 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.48 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.45 27 0.45 3 -0.57 4 -0.56 5 0.09 6 0.4 7 0.09 8 -0.15 9 -0.15 > 2 > 6 1 1 donor 1 2 donor 1 3 acceptor 1 4 acceptor 6 5 8 9 10 11 12 rings 6 7 13 14 15 16 17 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 0147707C00000001 > 54.7615 > 30.451 > 10062212 137 18114464543568000811 10366900 7 17988914561596880906 11046707 91 18260259780678274606 12236239 1 17894918412224063692 12251169 10 18410575058956864484 12500047 106 18268989786948911308 12553582 1 16877942728878559330 12633257 1 18202286900611659513 12824470 246 17896034511189941499 12892183 10 18271231786333068506 13083527 12 17341796074505594727 13140716 1 18270690891094637057 13583140 156 17703214157838568858 14178342 30 18410578344580602311 14289901 80 18412266129768583002 14420673 8 18053102814257591246 14787075 74 17757551129098354308 15099037 37 18201720686620197303 15375462 189 17749390369039378664 15653759 3 17917710197472676682 16945 1 18341348716562246333 1813 80 17096096758100177798 18186145 218 12540687107250926894 18219364 16 16271918320564340432 19049666 15 17344644629511778084 19422 9 18259704493457945950 19433438 48 17749660797386428680 200 152 16660357074180502540 20281475 54 18187639189964485650 20361792 2 16732699420234089286 20600515 1 18271818899335140765 20645477 70 15357698591614531898 20871999 31 10953455237134502323 21033648 29 16844998036110628416 21065199 12 18130782357054789946 21650355 55 18413105091474051057 22079108 93 14045459011547158191 22112679 90 18041857150376141732 22646028 28 17967810574231863706 232386 152 18335426793535918453 23366157 5 17900548088137461389 23402539 116 18343575223456015405 23419403 2 17908951604089959981 23503958 8 18410005520819205546 23557571 272 17988372493996206797 23559900 14 18129113242426696934 23598291 2 17895207635337497396 25 1 15410888536086824516 2838139 119 14619683185822630129 3086196 2 18412258462914414295 474 4 17460609253933035404 5902787 121 18339928228726806737 602551 16 18341894121421574906 6049 1 17202786837586797508 633830 44 13254803481663537556 7097593 13 18190171279164410618 7615 1 18041007262147375988 77492 1 17894920619905819324 90316 7 18335702711062961357 > 347.84 8.51 1.99 1.46 3.99 0.24 0.22 2.61 -2.62 -3.6 -0.28 1.37 -0.13 -0.92 > 760.466 > 186.4 > 2 5 10 $$$$