45791746 -OEChem-05142408013D 61 64 0 1 0 0 0 0 0999 V2000 2.4445 0.9852 1.8741 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5247 -1.4714 -1.7075 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5097 1.7700 -0.5041 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4878 -0.7135 0.1857 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8685 -1.3523 1.3796 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -3.0095 0.2030 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1813 0.6629 -0.2381 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0544 1.5949 0.2599 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3230 1.2730 -0.3407 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7103 -0.1939 0.0354 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3922 1.3122 0.4890 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8104 -0.7722 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1640 -0.5916 -0.4502 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5825 -1.2148 -0.3119 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6331 2.9925 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.8320 0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3798 2.2555 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4031 0.7391 -1.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1567 0.4931 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7723 1.9186 -0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5367 -1.9519 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2881 -0.7263 -1.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7417 0.9280 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0234 -2.2655 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3327 0.2401 0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8131 -1.1471 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0952 -0.5424 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9335 -2.0086 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4226 -2.0360 0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0468 1.4647 1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2870 1.3795 -1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7552 -0.1996 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8132 -0.8489 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5570 -1.4816 -0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8122 -2.1720 0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1686 3.7299 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4919 3.3376 -0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3736 3.3591 1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7023 3.3158 -0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1318 3.2775 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3824 2.2495 1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0817 -0.0496 -2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4800 0.6295 -2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8408 1.6925 -2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4873 2.6284 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8116 2.0698 -1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9886 -2.7744 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2299 -1.9443 1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3376 -0.7443 -2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8105 0.1040 -2.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8432 -1.6566 -2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1257 1.5364 2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2164 -3.1858 0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3737 -2.4129 -0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1555 -2.1498 -1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0037 1.0358 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5960 -1.0028 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 -1.0210 -0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7006 -1.5262 1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7626 -3.0740 0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8999 -1.5600 -0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 52 1 0 0 0 0 2 14 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 26 2 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 M END > 45791746 > 0.8 > 1 14 9 12 25 21 24 10 23 6 16 20 11 2 18 7 19 13 5 22 8 26 4 17 15 3 > 21 1 -0.68 11 0.34 13 0.14 14 0.28 19 -0.28 2 -0.68 20 0.14 23 0.45 24 0.06 25 -0.14 26 0.49 27 0.34 28 0.66 29 0.06 3 -0.57 4 -0.43 5 -0.57 52 0.4 55 0.4 56 0.15 6 -0.57 > 5.8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 7 8 11 15 16 rings 6 13 19 21 24 25 26 rings 6 7 8 9 10 12 14 rings 6 9 10 13 17 19 20 rings > 29 > 6 > 1 > 0 > 0 > 0 > 1 > 10 > 02BABA0200000001 > 90.7129 > 55.915 > 10319926 262 18341602690203887217 10366900 7 13695867038890548941 11135926 11 18195515112335531404 11456790 92 18060150838673261379 11578080 2 12822744760662995314 11961588 58 10375875147786927053 12035758 1 17703786999169997854 12107183 9 18269564849237843105 12166972 35 17967538982053925380 12236239 1 17967817158253315181 12403259 226 18410851096758666749 12422481 6 17417808401220076398 12633257 1 16773797038560353457 13009979 54 18187372016759723469 13073987 5 18411982477122718584 13140716 1 17908981359311903105 13224815 77 18267864059568845301 13533116 47 18336267937501348290 13685833 64 18407478856204855154 13782708 43 17676483964646407579 14251764 30 18260266343514780074 14341114 176 18334860558322925177 14420673 8 18410857611959972955 14955137 171 18412825780712607720 15042514 8 18339643322082068440 15196674 1 18410854377839010500 15927050 60 17909268323837066894 16728300 4 18265043631343822726 17492 89 18266174118317344243 1813 80 17676202451663538908 18393751 57 16619236713839630121 19591789 44 18411133636807528414 1979834 28 17346325877739234782 21033648 29 17632283593194264369 21130935 74 18268996556587899963 21267235 1 18409735041121977778 21279426 13 18335135354266742620 21682296 61 18412267207489350211 22950370 63 18408888455433107132 23522609 53 18122660294351581625 23559900 14 18337945783397469761 3004659 81 18186519891743792506 335352 9 18339638945615856805 3383291 50 18334571348111037658 34797466 226 16371011861736189596 350125 39 18412266137862690693 3680242 22 18341625840468008913 46194498 28 17095805537494305372 465052 167 18413393133518943916 5104073 3 18273495663288978464 54039377 194 18410016503715329870 59755656 215 18259700091011479275 6081469 158 18187078478195337135 636775 8 18340215069131059606 7970288 3 18337669827506702819 999808 66 18113629971239988523 > 561.59 14.97 3.09 1.17 8.23 0.43 -0.34 -12.42 4.09 1.9 0.31 -0.58 -0.12 0.1 > 1201.072 > 306.3 > 2 5 10 $$$$