60189475 -OEChem-04182419283D 60 63 0 1 0 0 0 0 0999 V2000 3.9967 -0.7939 -0.4637 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2048 -2.3523 -2.6233 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2286 -0.7226 -1.8889 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8008 -1.6302 0.3989 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -1.1567 -0.1940 N 0 0 1 0 0 0 0 0 0 0 0 0 1.2566 0.0289 2.8602 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6358 -2.3750 0.2743 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5033 -2.1367 -0.9716 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8108 -1.7834 1.0686 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8511 -1.5088 -2.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7365 -1.6624 0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0316 0.8576 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5032 -0.7774 2.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8822 -2.4005 0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8254 -0.2836 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4298 1.3743 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8403 1.5068 0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1168 -1.7599 0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0600 0.3569 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9368 2.6759 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9939 0.5144 0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1063 2.2200 -1.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1589 0.0668 -0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2789 1.2571 -1.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2058 -0.3813 0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9123 1.7401 -1.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2496 1.4903 1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5349 0.8278 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4719 0.2759 0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2145 2.2219 -1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5517 1.9723 1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0342 2.3379 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5398 -3.4537 0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0937 -3.0234 -1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4926 -2.5572 1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5791 -1.4360 -2.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4627 -0.5024 -2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3262 1.4750 -0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7262 0.8310 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8257 -3.4749 0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0426 0.3289 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5879 -1.9376 -3.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9113 1.9152 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0010 -2.3489 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1132 1.4326 0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0525 3.3207 -0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8011 3.2959 0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9274 0.9929 1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8564 -0.3675 1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2637 3.0947 -2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1859 1.7358 -1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3051 -0.5536 -1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0517 -0.5628 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2167 1.7895 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3301 0.9017 -2.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2826 1.6770 -2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8877 1.2074 2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5886 2.5112 -2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1902 2.0625 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0477 2.7139 -0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 2 42 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 13 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 14 18 1 0 0 0 0 14 40 1 0 0 0 0 15 19 2 0 0 0 0 15 41 1 0 0 0 0 16 26 2 0 0 0 0 16 27 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 28 1 0 0 0 0 17 43 1 0 0 0 0 18 25 2 0 0 0 0 18 44 1 0 0 0 0 19 25 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 56 1 0 0 0 0 27 31 2 0 0 0 0 27 57 1 0 0 0 0 28 29 3 0 0 0 0 30 32 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 60189475 > 1 > 1 27 24 42 45 56 23 13 25 53 46 54 17 39 20 11 33 32 8 52 51 15 58 18 2 37 50 26 22 49 7 30 55 34 43 41 4 47 31 6 38 57 36 28 19 29 3 44 12 48 10 14 35 16 21 5 40 9 > 37 1 1.33 10 0.28 11 -0.11 12 0.25 13 0.38 14 -0.15 15 -0.15 16 -0.14 17 0.2 18 -0.15 19 -0.15 2 -0.68 25 0.07 26 -0.15 27 -0.15 28 -0.2 29 -0.07 3 -0.65 30 -0.15 31 -0.15 32 -0.15 4 -0.65 40 0.15 41 0.15 42 0.4 44 0.15 45 0.15 5 -0.75 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.56 60 0.15 7 0.11 8 0.31 9 0.49 > 7 > 9 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 4 5 7 8 9 rings 6 11 14 15 18 19 25 rings 6 16 26 27 30 31 32 rings 6 17 20 21 22 23 24 rings > 32 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03966B2300000001 > 60.5613 > 45.69 > 10 15 17603307067723670713 10006869 2 18410851024197234236 10280341 67 18267017444369689448 10554248 39 18130507414185701807 11135609 201 18261101976868240781 11607047 141 17605268480730405962 117089 54 11387455524003882496 12047536 79 16227151635909472801 12838862 33 18339913896616625776 13150687 139 17846790606891806478 13673619 4 9007061244673355959 13782708 43 8142075451982104043 13911987 19 17060350633995135930 14117953 113 18343029913187018940 14931854 50 17703798002586450240 15289351 153 18340205203084206816 15350500 55 18335420170770629796 15510800 12 9079124383804557904 15803439 3 16702304563434709495 15840311 113 18113336388898247434 16994733 274 18259703419178338145 17492 54 16271934813497609734 17852330 162 14979097246290288792 18335252 114 18273496763122215964 19246450 95 13912591742204170847 20105231 36 13110960942865808549 21033648 29 17603307037611524247 21304304 249 8502656995697274992 21344244 181 12535340203516359020 21585481 151 10737287939578430769 21585483 132 13325478878186079132 21781051 124 12607397819404078813 23522609 53 16485871129041881003 23576562 1 17273687857130409553 24771293 8 18408608050584073237 25269216 80 17346024689173527871 2835820 25 14274001192810935583 3103668 31 17272556494510925591 3472631 163 18408609166689663191 3504750 166 11025804219666708137 3918712 181 18116706323724651205 406291 66 10231753379600335593 4169191 19 18409170996210898121 439807 62 10592047955190726633 465052 167 11314029080563642050 54039377 194 8574439729451102864 5470011 282 13470685966769305040 5937810 71 17988088790733901553 636775 8 9223242862347342368 > 634.82 25.88 3.05 1.93 17.12 0.06 0.39 28.94 3.24 -1.29 0.61 -0.44 -0.4 0.91 > 1335.414 > 354.7 > 2 5 10 $$$$