108058 -OEChem-03192405593D 75 79 0 1 0 0 0 0 0999 V2000 -0.1845 1.7119 0.2346 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7744 1.8735 -0.7254 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9341 -3.2888 1.5329 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7180 0.3123 2.3712 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3070 1.1583 0.9235 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0874 -2.9496 -1.5101 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8649 -1.3990 0.1839 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1290 0.5038 2.8619 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2671 2.8358 -2.7634 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4077 -0.1312 -1.2311 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0282 -1.3879 -0.3552 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5159 -1.7358 -0.2848 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5497 1.0654 -1.0143 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3393 -0.4263 0.0113 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0278 0.6895 -1.0066 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6127 0.5464 -0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 1.3656 0.5139 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8743 -0.6702 0.2404 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5127 -0.4066 -2.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9405 -2.5845 -0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1663 2.5093 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8933 0.7775 -0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9890 -2.5013 -1.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 -2.6600 0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4504 1.8914 -0.0970 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1387 -1.9432 1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7443 -0.6220 -1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2086 -2.8357 1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4026 0.3799 1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7193 0.2137 -2.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3895 -2.2143 -0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3698 1.3707 0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5676 2.9174 -1.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.2605 0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0226 0.8996 2.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7649 4.2123 -0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1907 0.7266 2.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1177 1.2561 3.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5002 -2.7214 -1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2860 -1.1417 0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3436 1.8213 -1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9353 -0.0554 0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3189 0.3416 -2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1887 0.8012 1.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1868 -1.2283 -2.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8855 0.4743 -3.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4589 -0.6415 -3.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7815 -3.4408 -0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7423 -2.9278 -1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7998 3.3169 -0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2984 2.9538 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 -3.3778 -1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9953 -1.8796 -2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9968 -2.9106 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 2.6501 -0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1620 -2.1351 1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4268 -1.3436 -1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7390 0.3657 -1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7944 -0.8472 -0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4545 -3.7040 1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6886 -0.1203 -1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9249 1.0080 -2.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2309 -0.5838 -2.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4088 1.5327 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0941 0.7798 2.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6136 5.0450 -1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7840 4.2655 -0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0362 4.2955 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1563 0.4591 2.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9598 2.2771 3.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1658 1.0989 3.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4972 1.0965 4.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8754 -2.0990 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9864 -3.6983 -1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7820 -2.3091 -2.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 15 1 0 0 0 0 2 33 1 0 0 0 0 3 24 2 0 0 0 0 4 29 1 0 0 0 0 4 38 1 0 0 0 0 5 29 2 0 0 0 0 6 31 1 0 0 0 0 6 39 1 0 0 0 0 7 31 2 0 0 0 0 8 35 1 0 0 0 0 8 37 1 0 0 0 0 9 33 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 22 2 0 0 0 0 17 21 1 0 0 0 0 17 44 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 29 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 31 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 25 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 25 1 0 0 0 0 22 30 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 28 1 0 0 0 0 25 32 1 0 0 0 0 25 55 1 0 0 0 0 26 28 2 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 32 34 1 0 0 0 0 32 35 2 0 0 0 0 33 36 1 0 0 0 0 34 37 2 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 M END > 108058 > 1 > 1 3 4 2 > 38 1 -0.56 10 0.14 12 0.06 13 0.28 15 0.28 16 -0.28 17 0.42 18 0.2 2 -0.43 20 0.06 22 -0.28 24 0.49 25 0.32 26 -0.29 28 -0.14 29 0.66 3 -0.57 30 0.14 31 0.66 32 -0.18 33 0.66 34 -0.15 35 -0.01 36 0.06 37 -0.01 38 0.28 39 0.28 4 -0.43 5 -0.57 56 0.15 6 -0.43 60 0.15 64 0.15 65 0.15 69 0.15 7 -0.57 8 -0.28 9 -0.57 > 9.2 > 11 1 1 acceptor 1 3 acceptor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 1 10 13 16 17 rings 5 16 17 21 22 25 rings 5 8 32 34 35 37 rings 6 10 11 12 13 14 15 rings 6 12 14 18 24 26 28 rings > 39 > 9 > 0 > 0 > 0 > 0 > 1 > 1 > 0001A61A00000001 > 151.8257 > 56.388 > 10675989 125 17038353533645245524 1100329 8 17759238492462116463 11578080 2 18198616636842015097 12422481 6 18335698351908065394 12633257 1 18335421321832232904 12788726 201 17822865284899649004 131258 38 15798816248508431099 13140716 1 18046908452759715821 13811026 1 18408036304679775111 14466204 15 18129942398611207856 14739800 52 17060333024718790002 14856354 85 18188207732075946670 15775530 1 18337105653592402684 20691752 17 18261127282900152671 21033648 144 18342458132062977271 21033648 29 18261394382426275029 22182313 1 18342172246444640118 23559900 14 18336279989248588486 350125 39 18117857498996351829 392239 28 18187924027293707091 4093350 32 16845301513898834551 460360 51 18115302263795415552 469060 322 17984682666080233175 508706 21 18333729087432088686 5104073 3 18271257057504264507 5171179 24 18122058702650803119 56638632 33 16379153427539067795 57527585 103 17752212940148569315 6004065 56 18265329685704256103 9981440 41 18042952204466303769 > 749.78 11.12 4 2.63 6.92 0.1 -0.83 -2.32 -6.59 -1.63 1.08 -0.03 -0.74 2.53 > 1643.353 > 403.3 > 2 5 10 $$$$