200601 -OEChem-04252422513D 42 44 0 0 0 0 0 0 0999 V2000 -1.4452 1.3721 0.0320 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4452 1.3720 -0.0319 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6755 2.5778 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6756 2.5781 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6751 0.1661 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6755 0.1669 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7326 1.3727 0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7317 1.3714 -0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5718 0.1805 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5715 0.1799 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4401 0.2690 -0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4413 0.2703 0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4651 -0.9903 1.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4638 -0.9922 -1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2175 -0.8355 -1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2193 -0.8336 1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2425 -2.0949 0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -2.0961 -0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1187 -2.0173 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1194 -2.0167 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2323 3.4702 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5132 2.6549 -1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5144 0.0785 -1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1774 -0.7412 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5135 2.6555 1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2323 3.4703 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1775 -0.7411 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5149 0.0817 1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2912 2.2839 0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6018 1.4005 1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2906 2.2832 -0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5994 1.3974 -1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5235 1.1838 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5256 1.1861 1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7985 -1.0618 1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7959 -1.0652 -1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8994 -0.7755 -1.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9025 -0.7721 1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1681 -3.0142 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1665 -3.0164 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7244 -2.8772 -0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7256 -2.8759 0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 17 2 0 0 0 0 13 35 1 0 0 0 0 14 18 2 0 0 0 0 14 36 1 0 0 0 0 15 19 2 0 0 0 0 15 37 1 0 0 0 0 16 20 2 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > 200601 > 0.8 > 1 5 10 4 9 3 6 11 7 12 2 8 > 30 1 -0.81 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 3 0.27 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.27 40 0.15 41 0.15 42 0.15 5 0.27 6 0.27 7 0.41 8 0.41 9 -0.14 > 5.2 > 5 1 1 cation 1 2 cation 6 1 2 3 4 5 6 rings 6 10 12 14 16 18 20 rings 6 9 11 13 15 17 19 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00030F9900000001 > 55.9218 > 25.375 > 10378564 45 12035722090576104538 10447042 23 18408881863048321438 10670039 82 11314295127664702758 11069576 57 16661476304457400962 11595378 159 14476690667232028634 11796584 16 17821721758462607835 12363563 72 18337685164623335492 12523318 42 15482665810752720775 12596602 18 15554445206083148231 12616971 3 18114194011893738201 12839892 36 18060416880820114150 12892183 10 16343710889271361944 13544653 18 18201722851083358249 13583140 156 15410324443213108225 13955234 65 17910116051244232609 1420 369 18341898484728169182 14251740 57 17988933249596055622 14251751 18 18040711476439757534 14251752 14 18113896032085397565 14251764 75 9727338156940413126 14528608 73 8358257021060963587 1454969 45 18337111263600711460 14848160 23 18411694387505721954 14848178 5 18410571790423338278 14848178 96 8646491786600887942 14950920 106 14476692848975032655 15183329 4 16732974310925844575 15188451 53 18272360954087485570 15210252 30 9655281649814431214 15352361 1 18410576184185288683 15880784 105 17847063255352313098 17349148 13 18410867559051073602 17857418 61 18409166597546753730 17959699 21 8646764504460853470 18222031 100 18272094902644290236 19141452 34 18268438927666441281 193927 3 18410864260516216263 200 152 18412543228110490717 20028762 73 18342172250703684366 20403669 9 18411423907866861287 20645477 70 18261113023292140948 21315763 87 17846490473918298130 21968339 14 16226627294108075494 221490 88 18118974821805940209 22289505 5 11674879979485073634 22393880 68 17822559599682667275 22620623 9 17168416061248104733 23402539 116 18411415077366569405 23402655 69 11097865090331983928 23403322 49 18409732885174846259 23559900 14 18335974381056375897 23572383 38 18410569591400394530 25122255 55 18341336591505943262 293599 30 8862941692936789260 3004659 81 18113338617848844622 312425 54 17773883004044508810 314194 84 18270402822836490713 316301 35 18122908621503651842 339767 52 18411128139075589051 34797466 226 16081939290164391509 38570 142 14332267762788542770 44062 13 18259702298835061967 5104073 3 18273500056718626048 559249 180 18410571743996291081 5924683 9 18201157659457760401 59682541 52 15647596931153568331 633830 44 8070027740268616744 76465 3 18410856563934938756 7970288 3 18410572885640739299 8988823 20 17703781561451419936 960060 61 16660366978528288926 > 401.63 13.51 2.68 1.06 0.01 0.46 0 -10.22 0 0 0 0 -0.23 -0.08 > 851.831 > 222.3 > 2 5 10 $$$$