56592089 -OEChem-05082415293D 51 55 0 0 0 0 0 0 0999 V2000 -0.0982 1.8559 -1.8310 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4997 -1.2891 -0.5177 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1191 -4.0380 -0.4179 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2557 -0.2475 1.1633 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7155 0.9741 1.0256 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4589 -3.4342 0.7234 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0264 -1.0438 -1.3606 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7813 5.9632 -0.3406 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1648 -0.6714 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3782 -1.2731 0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9503 -1.4962 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4449 0.7137 0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6526 -0.3642 1.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7382 -2.8915 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 -2.6467 0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4474 1.8230 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2134 -0.9560 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8286 -3.7123 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5817 -0.1279 0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2791 -1.8093 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0864 -3.1863 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5893 2.3602 -0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 2.3594 1.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8579 1.1598 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1859 -1.1863 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 3.4340 -1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0346 3.4330 1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1764 3.9703 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7177 1.3469 -1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2709 0.2224 -1.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6094 0.1330 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3007 -4.4454 -1.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0620 5.0700 -0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8570 0.3644 2.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8273 -1.3501 1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4605 -3.1486 1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3226 0.1166 0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7038 -4.7939 0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0715 1.9515 2.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4144 2.0252 0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0086 -2.2144 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5537 3.8414 -2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5915 3.8398 2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9482 2.3414 -1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9479 0.3145 -2.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9801 0.5704 -1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4202 0.5750 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6467 0.3699 -0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1647 -5.1141 -1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4958 -3.5794 -2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4200 -4.9874 -2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 20 1 0 0 0 0 2 31 1 0 0 0 0 3 21 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 12 2 0 0 0 0 6 14 1 0 0 0 0 6 15 2 0 0 0 0 7 25 1 0 0 0 0 7 30 2 0 0 0 0 8 33 3 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 16 1 0 0 0 0 13 19 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 18 2 0 0 0 0 15 36 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 19 24 1 0 0 0 0 19 25 2 0 0 0 0 20 21 2 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 23 39 1 0 0 0 0 24 29 2 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 28 2 0 0 0 0 26 42 1 0 0 0 0 27 28 1 0 0 0 0 27 43 1 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 M END > 56592089 > 0.8 > 1 31 15 23 30 22 19 25 28 20 27 14 16 29 6 18 17 21 26 24 8 12 13 2 10 9 4 11 7 5 3 > 41 1 -0.19 10 -0.15 12 0.23 13 0.4 14 0.31 15 0.16 16 0.05 17 -0.15 18 -0.15 19 -0.14 2 -0.36 20 0.08 21 0.08 22 0.19 23 -0.15 24 -0.15 25 0.16 26 -0.15 27 -0.15 28 0.07 29 -0.15 3 -0.36 30 0.16 31 0.28 32 0.28 33 0.48 36 0.15 37 0.15 38 0.15 39 0.15 4 0.31 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.71 6 -0.62 7 -0.62 8 -0.56 > 5 > 11 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 4 5 9 10 12 rings 6 11 14 17 18 20 21 rings 6 16 22 23 26 27 28 rings 6 6 9 10 11 14 15 rings 6 7 19 24 25 29 30 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 035F86D900000001 > 106.7186 > 55.954 > 10305334 12 17389354302866069152 10556698 54 17537964050227932261 10675989 125 18410295847396861745 10930396 42 18120058799059409706 11331351 85 17557151605794237241 11582403 64 16699473467017026233 12422481 6 17972865132797241784 12788726 201 17540814988909088235 13140716 1 17979381933428940290 13512321 179 12542066956312255471 13540713 4 18114187497145684563 13690498 29 17334801685530696694 14068700 675 18058721382809067625 14117953 113 18410572916818197436 14347332 77 17763184635658537966 14508225 48 18195531393690964570 14955137 171 18050038539373530259 15081414 286 18339657654292899050 15082195 135 18339920519361140071 15230672 131 17975982274596558852 15439362 3 18409445929699157229 16087824 20 17473831624381829337 167882 2 18337953510053951057 16988056 13 18263911173227530837 20771845 165 18116430530272222597 20775438 99 18124571306159509055 22121540 332 17532345661045911893 23559900 14 18409725154228432643 23929065 36 17471833828548492394 24771293 8 18272362041273102074 24771750 20 18192443089109317780 283562 15 17831305999611994746 3380486 145 17905624202262073793 4017518 198 18127406972754313500 4353968 344 17764312743859254782 44802255 64 17686910822591946580 46194498 28 18335125515409368679 5171179 24 18336817581615178853 6004065 56 18411973667785916443 6669772 16 18196374942547930221 > 635.21 11.11 7.23 1.43 16.97 5.43 0.22 -2.18 5.9 -14.21 1.16 0.85 0.06 1.59 > 1425.634 > 338.3 > 2 5 10 $$$$