5459308 -OEChem-04242420353D 47 50 0 1 0 0 0 0 0999 V2000 -1.9701 3.3443 0.9447 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0817 0.5688 -1.6788 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2985 3.3802 -1.2767 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 0.3817 0.0696 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0959 -2.6852 -0.3231 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.6991 -0.2150 -1.0352 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0539 -0.2373 -0.2727 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1054 -1.5168 0.5865 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6839 -1.4517 -1.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4960 -0.3388 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6778 1.0847 -1.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0006 -1.4810 1.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9295 -2.7651 -1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3333 -0.9517 1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2971 1.0388 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8367 2.3120 -0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7269 2.2128 0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 0.0926 -0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3328 -3.9537 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4304 -1.0664 2.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8673 -0.0352 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6896 -0.6085 1.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 3.4633 2.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9495 -0.5728 -0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8805 -0.2938 -0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0720 -1.5345 1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2664 -1.5241 -2.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4670 -1.3427 -2.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 1.0938 -2.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1870 1.2019 -2.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8650 -2.4714 2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3374 -0.8262 2.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0899 -3.5551 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0301 -3.0506 -0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9895 0.9897 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4855 -4.2674 0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5238 -4.7464 -0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2241 -3.8968 0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3049 -1.5231 3.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5265 -0.7119 2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0007 0.8854 -1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2539 4.3860 2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 3.5291 1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1226 2.6267 2.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4635 -0.9831 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -1.3820 0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8703 -0.0686 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 23 1 0 0 0 0 2 18 1 0 0 0 0 2 41 1 0 0 0 0 3 16 2 0 0 0 0 4 21 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 25 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 16 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 18 21 2 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 22 40 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > 5459308 > 0.6 > 3 4 2 1 > 27 1 -0.36 10 -0.14 11 0.06 12 0.14 13 0.27 14 -0.14 15 -0.29 16 0.49 17 0.09 18 0.08 19 0.27 2 -0.53 20 -0.15 21 0.08 22 -0.15 23 0.28 24 0.28 3 -0.57 35 0.15 39 0.15 4 -0.36 40 0.15 41 0.45 5 -0.81 6 0.14 7 0.14 8 0.27 > 3 > 9 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 6 10 14 18 20 21 22 rings 6 5 6 7 8 9 13 rings 6 6 7 11 15 16 17 rings 6 6 7 8 10 12 14 rings > 24 > 3 > 0 > 0 > 0 > 0 > 1 > 35 > 00534D6C00000003 > 88.4818 > 47.316 > 10863032 1 17912652306239985460 10948715 1 17911524198683126808 11578080 2 17703217512403076808 12788726 201 18339344315038260515 13149001 5 17833788967692415975 13583140 156 17416091029004551266 13681431 1 17689691470069971671 14617773 55 17969239973770735084 14713325 29 18341905060824454302 14787075 74 17539966599861142096 14817 1 14496387086650837197 14955137 171 18193574473980197475 15183329 4 16298679309585482270 16945 1 18339935869468182735 1813 80 17910384318758644814 18393751 57 17333070423743636504 18981168 100 17333086430211022029 19868273 325 18264761232737536087 19930381 70 17264397130200249744 20600515 1 18340779242273830333 20905425 154 17835529588898964021 21524375 3 17839160931954702285 21731228 192 17975975367027545656 22112679 90 18193852654373658439 229495 10 17240470425786993703 22956985 138 16529715572301559290 23419403 2 17255351383280996413 23557571 272 18196912556795000306 2748010 2 15943168995167045042 35225 105 18265039263155796121 427121 178 17695935249092108089 469060 322 14347223319559239098 5845 1 12354640376744370149 5895379 119 17412787065345864419 6442390 28 17984162374132489641 6786 2 17839200527231830507 81228 2 18268968990896475807 84936 31 16973631318419632315 > 465.45 4.77 4.1 1.99 7.59 1.17 0.15 -1.07 0.13 -4.56 0.61 0.15 0.28 -0.57 > 1019.861 > 247.8 > 2 5 10 $$$$