70674494 -OEChem-04182423263D 45 46 0 1 0 0 0 0 0999 V2000 2.6333 1.0401 -0.0787 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2518 0.3788 -0.2228 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4562 -2.4228 0.1083 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7088 4.4352 0.0534 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0998 2.2209 0.8667 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1590 -2.2986 -0.0504 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5053 -0.2789 -0.1221 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8275 2.2061 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5578 1.8736 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2741 1.3511 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3757 -0.3572 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6791 -1.1003 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6453 3.5835 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1851 1.6294 0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7399 3.2511 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6384 4.1060 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3176 0.0608 -1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2628 -1.7705 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3652 -1.3471 1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2050 -1.5437 -1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5772 -2.0372 1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4168 -2.2340 -1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1029 -2.4808 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3743 -3.8491 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7719 -4.4165 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0326 0.0210 0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0913 0.2890 0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7499 -0.7181 -0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8783 -0.5764 1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7376 3.6636 -0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7953 5.1770 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8052 -0.2787 -2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4521 1.1432 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3068 -0.4070 -1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9677 -1.0047 2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6813 -1.3556 -2.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1119 -2.2288 2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8266 -2.5787 -2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8966 -4.2420 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7795 -4.1288 1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0466 -3.0180 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3881 5.3479 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7465 -5.5077 0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3844 -4.1294 -0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2694 -4.0186 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 18 1 0 0 0 0 3 24 1 0 0 0 0 4 13 1 0 0 0 0 4 42 1 0 0 0 0 5 14 2 0 0 0 0 6 18 2 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 15 16 2 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 19 21 1 0 0 0 0 19 35 1 0 0 0 0 20 22 2 0 0 0 0 20 36 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 70674494 > 1 > 1 76 89 46 74 80 64 69 88 58 68 48 51 70 59 78 67 86 60 79 35 31 54 90 61 85 25 81 84 65 82 87 8 21 71 33 23 43 19 14 66 30 17 7 50 39 2 34 40 27 3 41 18 63 10 22 38 29 15 49 52 37 9 5 77 53 28 57 13 12 55 6 72 16 75 26 62 11 73 56 4 32 47 24 42 83 44 20 45 36 > 32 1 -0.36 10 -0.15 11 0.42 12 -0.14 13 0.08 14 0.63 15 -0.15 16 -0.15 18 0.66 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 27 0.15 3 -0.43 30 0.15 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.53 41 0.15 42 0.45 5 -0.57 6 -0.57 7 0.34 8 0.09 9 0.08 > 9 > 6 1 1 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 6 12 19 20 21 22 23 rings 6 8 9 10 13 15 16 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 0436683E00000001 > 65.2902 > 30.447 > 10411042 1 18410576222877521770 10483366 6 18120637056250425677 10622 236 17556284400632933263 11014199 57 18411141346089065608 11056379 131 17979641135264571988 11088757 655 18262501672720034890 11315621 246 18193569870075462534 11409948 41 17550372382941257511 12107183 9 18269856327746949387 12553582 1 18336547097158572096 12788726 201 18116710708125995034 12990986 174 18410855426158923978 13785724 45 18269289000721141111 138480 1 15096206817315120212 13911852 28 18196372744216303583 13955234 65 17692816304160802833 14429380 30 18409166636481495546 14844126 61 18118967992581392192 14863182 85 17688591979933720228 14866123 147 18341053991753891361 15042514 8 18339646633422433609 15250474 111 18044089047971208466 15352361 1 18411416211301180590 15728490 83 18335707087640333563 15803439 3 17030191914776927573 15927050 60 17405704775627677901 17138139 8 17894627046365491250 17492 89 18267021833387610251 17859628 70 17906174306294814049 20567600 70 18335975463213820970 20775530 9 18268991054080249999 20843269 155 18335132069203103338 21133410 32 16010748115737606474 22849339 104 18051144596389261212 23559900 14 18339349859983399505 23569914 152 18053345969884111423 3383291 50 18195246616538869177 3421961 26 18195808694112191089 345986 75 17629780113003288547 3882209 13 17694743661818679990 4280585 95 18335690608087285664 4394409 98 17972311824781168973 508706 21 18127134074073172934 5309563 4 18411420639270707071 56633871 153 18341344335737945643 602551 16 18196369213757779042 613672 6 18268126764863356214 7970288 3 18410009918586479282 88748 71 18264489653893054575 > 479.27 13.22 6.51 0.96 6.23 2.09 -0.09 -21.6 -0.1 -6.16 0.46 0.75 -0.39 0.33 > 1009.14 > 268.7 > 2 5 10 $$$$