44143815 -OEChem-04182410413D 36 38 0 1 0 0 0 0 0999 V2000 6.5439 2.6113 0.2137 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 -4.2263 0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9925 2.1458 0.0181 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6026 -0.7863 -0.4031 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3490 -0.0867 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7677 -2.1671 0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8765 -0.9679 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8454 0.0701 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5176 -2.9980 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7976 -2.3084 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1986 -0.2945 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2138 0.9556 -1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6206 -0.0294 0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0617 -0.4675 -1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5788 0.5109 1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3569 1.7419 -1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7641 0.7567 1.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1322 1.6425 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3051 0.1647 -1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8221 1.1434 1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6852 0.9703 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9585 1.6189 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4482 -0.9518 -1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5041 0.2080 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1834 0.8385 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 -2.6996 -0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9358 -2.1238 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6773 -2.9408 -0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6174 1.0438 -2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3599 -0.6835 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7812 -1.0870 -1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9213 0.6537 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6316 2.4279 -1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3560 0.6731 1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9664 0.0211 -1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1046 1.7674 1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 9 2 0 0 0 0 3 22 3 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 28 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 13 17 2 0 0 0 0 13 30 1 0 0 0 0 14 19 1 0 0 0 0 14 31 1 0 0 0 0 15 20 2 0 0 0 0 15 32 1 0 0 0 0 16 18 2 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 M END > 44143815 > 0.6 > 1 4 5 2 3 > 31 1 -0.18 10 -0.14 11 0.03 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.18 19 -0.15 2 -0.57 20 -0.15 21 0.07 22 0.48 28 0.15 29 0.15 3 -0.56 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 0.14 5 0.14 6 0.06 7 -0.17 8 -0.14 9 0.49 > 2.6 > 5 1 2 acceptor 1 3 acceptor 6 11 14 15 19 20 21 rings 6 4 5 6 7 9 10 rings 6 8 12 13 16 17 18 rings > 22 > 1 > 0 > 0 > 0 > 0 > 1 > 5 > 02A194C700000001 > 56.3356 > 25.373 > 10411042 1 17545319675021629722 10498660 4 18202006537862692496 11049842 53 15766414362503055935 12107183 9 18335409159476562762 12236239 1 18130500847850008391 12293681 160 17989490727249127280 12390115 104 18340499966062106890 12403259 118 17750525142000540588 12403259 327 16081098090211600656 12623949 98 12468627297532490920 12633257 1 15791739640952166352 12760667 363 10447659014515764620 12788726 201 17903344150402026298 13540713 4 18338255824339348690 13540713 5 18339341037825869502 13583140 156 16951120806489625242 13631057 29 18270111461647587463 13955234 65 18118971291327694131 14123256 34 9583519836708651301 14347332 77 9798874569845520088 14461889 52 18187375329065271091 14576447 43 11527681778027046692 14767858 380 18198325425264005127 14931854 50 17775571913802732400 15188451 53 13262681478202931465 15342168 16 18335424551969236943 15439362 3 18412546475412124670 15840311 113 18048324341466539725 17780758 139 12613018509653970748 17810953 82 18335421240507285932 17980427 23 17458631172063026431 1813 80 17480026289413088743 18222031 100 8718825388111323319 19427546 62 18336267838965754419 19784866 34 18411981360204004391 1979834 28 18041290872076130733 200 152 11959744780313216774 20157964 124 18336545994079873077 204376 136 18408604777032737066 20554085 129 17988910185610873378 20642791 239 17703785929992290857 21033648 29 18340761663031067536 21298829 104 18412547583313739857 22149856 69 18191616106975065009 22950370 63 9223236268870422274 23559900 14 18265052427478978139 23569917 315 18410289229142882870 23929065 36 17840005674955533826 270888 7 18411135861606187240 283562 15 18120650486001632715 314194 84 10303807726352311597 3472631 163 18201439207053458132 34797466 226 15123214555578588721 4340502 62 17822018567073971587 474 4 18410014299589745051 5104073 3 18040712597510618402 5385378 56 18334293124497681818 543368 44 18273214193108446201 56633871 153 11458422457644948161 57724786 102 17749395901152740724 5924683 9 16226619618600577457 59682541 52 17060067999683042412 59755656 520 18411414042659311614 6034566 193 18189350124024365965 6058803 2 17914044306058945503 6327066 14 18410292553451909484 633830 44 18343585105421597510 67856867 119 18267298738508802539 77188 2 17545882625027597214 7808743 9 18338233894483404392 8272917 22 18337955563217266471 960060 61 12895065228195191481 9981440 41 18335986449408316395 > 443.77 14.64 3.24 1.06 3.8 3.19 -0.04 -17.55 0.31 -1.01 0.07 -0.17 -0.28 -0.6 > 955.854 > 243.8 > 2 5 10 $$$$