70481489 -OEChem-04252403373D 50 52 0 0 0 0 0 0 0999 V2000 2.5323 -2.4237 0.3371 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4476 2.0099 -1.0510 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2200 -1.4704 -1.4066 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9704 -0.2585 0.4332 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6436 1.5541 -0.4630 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3736 0.1466 0.1993 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6113 0.6043 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2086 -0.7158 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5649 -0.1565 0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8965 -0.2034 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7311 0.5861 1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6720 -1.2144 -0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8010 -1.1025 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 1.2139 -0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 0.0448 0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8981 0.7667 1.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8417 -0.9791 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4868 -0.5898 -0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9597 0.9584 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1645 -1.6498 0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5082 0.8672 1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4519 -0.8784 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0701 2.9280 -0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0999 1.8853 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8407 -0.6604 -1.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8937 0.0210 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4963 -1.2838 0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6656 0.0808 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2396 0.7587 2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1921 -2.1995 -0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6734 -1.4061 0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3989 1.4488 1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2988 -1.7166 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3193 1.9668 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9104 -2.6882 0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0001 1.5935 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9593 -1.5475 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0314 0.8416 0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8286 2.9312 -1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4657 3.3688 0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 3.5500 -1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6123 2.5487 1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7805 1.7176 -0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2202 2.4142 0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3269 -1.4072 -2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8919 -0.3910 -2.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4739 0.2309 -1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9298 0.3127 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2200 -2.0186 1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9235 -2.6319 1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 50 1 0 0 0 0 2 14 2 0 0 0 0 3 18 2 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 23 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 19 2 0 0 0 0 8 13 1 0 0 0 0 8 20 2 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 24 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 25 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 21 1 0 0 0 0 16 32 1 0 0 0 0 17 22 2 0 0 0 0 17 33 1 0 0 0 0 19 26 1 0 0 0 0 19 34 1 0 0 0 0 20 27 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 70481489 > 0.8 > 3 8 6 7 10 11 13 5 9 12 4 2 1 > 35 1 -0.53 10 0.03 11 0.37 12 0.37 13 0.05 14 0.62 15 0.12 16 -0.15 17 -0.15 18 0.62 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.3 26 -0.15 27 -0.15 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 4 -0.84 48 0.15 49 0.15 5 -0.48 50 0.45 6 -0.55 7 0.12 8 0.03 9 0.1 > 6 > 8 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 6 5 7 8 10 13 14 rings 6 7 8 19 20 26 27 rings 6 9 15 16 17 21 22 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 0433765100000003 > 101.6227 > 40.619 > 10411042 1 18117835500997203466 10688039 33 17676204646376269476 11315181 36 18412824712204741123 11719270 70 18060702770970412038 11724838 91 18272366494948718846 12107698 1 18187364307251131149 12166972 35 18411981381610802088 12236239 1 18343864415792539891 12516196 113 17822010904393164574 12616971 3 18412543236309977143 13167372 99 18411704262010244393 13533116 47 18259703385245679122 13685833 64 17312823766713946298 13782708 43 16877659076068736291 13914758 101 18187361000643037589 14170010 4 18259702320346957908 14251764 18 18412825798245716128 14849402 71 18336830909188952320 15183329 4 18187639202896710861 15348495 7 17749399216635066129 15419008 47 16877654665195417741 15461852 350 17060331938445316245 15475509 35 16153690022196539040 15510794 2 13614244789688163693 1577012 14 18342745138957545261 15840311 113 18131067174123108400 18608769 82 11815603216817199725 19377110 9 17988657280714411107 20028762 73 18413669102411781174 20511986 3 18272922822093990785 21033648 29 16878212156007865933 21150785 3 11743832552427524185 21267235 1 18334293120988743394 22224240 67 18410851080053148810 22956985 138 13625182645161760840 23081809 10 18271810146607886245 23559900 14 18041842930013581641 23569917 315 18273219715719757591 3178227 256 17967813843471979650 335352 9 18408045135464546422 34797466 226 16200155438993496440 3633792 109 18261664901442359071 397830 11 17096662083054345753 4073 2 17822862003671171002 4325135 7 18201717362811226503 439807 62 18266176330980486335 5104073 3 18263647423242662698 59755656 215 16008741399146451059 67856867 119 18342175621846225561 > 523.1 21.1 2.06 1.18 14.64 0.75 0.12 0.42 -3.51 -1.79 0.3 1.24 0.05 -2.49 > 1125.449 > 287.4 > 2 5 10 $$$$