69200921 -OEChem-04252405383D 65 68 0 1 0 0 0 0 0999 V2000 -2.2010 -1.8418 2.0264 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1904 -4.0906 0.0991 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9974 3.1761 -0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3357 1.5604 -2.0956 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4399 -0.9652 -0.0262 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8400 0.5565 -1.2062 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9320 1.1592 -0.3895 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6153 1.8029 -1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5993 3.2809 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0312 1.3881 -1.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6600 3.5740 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0452 1.7431 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0054 3.5082 0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6925 0.1513 -2.1647 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3799 4.9817 0.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4818 3.1907 2.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7286 -0.1044 -1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2528 -0.1954 -3.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3410 -1.1096 1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2492 -1.7690 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8011 0.4395 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5914 -0.3379 0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6496 -1.6419 1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0079 -2.6765 -1.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5823 -0.3880 1.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8054 -2.4219 1.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1638 -3.4565 -0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7503 0.3431 1.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -3.3292 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8759 1.0931 0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3334 -3.5314 0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5852 -4.0895 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3302 1.2434 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7856 3.9135 -1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3904 3.5572 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1014 0.3120 -1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3189 1.8922 -2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6176 4.6474 0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3336 3.0348 1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8536 1.1186 0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0426 1.4794 -0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9233 2.9332 0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 1.8707 -2.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2010 -0.4554 -2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5497 5.6538 1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7245 5.2157 -0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1991 5.2220 1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7244 3.8969 2.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1058 2.1676 2.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3134 3.2733 3.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1060 0.4379 -3.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4907 -0.0724 -4.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 -1.2342 -3.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4672 -0.9347 1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6917 -2.8060 -1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4628 -0.9870 2.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4660 -2.3092 1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3566 -4.1649 -1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5386 0.3248 2.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7684 1.6812 0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3686 -2.4397 0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 -3.7970 1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4833 -3.6890 0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6136 -3.8434 -0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6028 -5.1818 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 29 1 0 0 0 0 2 31 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 4 43 1 0 0 0 0 5 17 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 17 2 0 0 0 0 6 21 1 0 0 0 0 7 21 1 0 0 0 0 7 30 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 42 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 54 1 0 0 0 0 24 27 2 0 0 0 0 24 55 1 0 0 0 0 25 28 2 0 0 0 0 25 56 1 0 0 0 0 26 29 2 0 0 0 0 26 57 1 0 0 0 0 27 29 1 0 0 0 0 27 58 1 0 0 0 0 28 30 1 0 0 0 0 28 59 1 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 M END > 69200921 > 1 > 1 39 62 42 16 44 36 51 20 14 52 37 35 2 21 13 34 55 41 18 30 6 22 29 48 26 57 58 61 60 28 38 54 27 40 11 59 31 46 56 15 43 64 12 50 63 32 25 19 24 5 47 9 3 33 53 4 49 45 10 7 17 8 23 > 34 1 -0.57 11 0.27 12 0.27 13 0.27 14 0.33 17 0.45 19 0.54 2 -0.36 20 0.12 21 0.49 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.81 30 0.16 31 0.28 4 -0.9 43 0.36 5 -0.24 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.63 60 0.15 7 -0.62 8 0.27 > 8.2 > 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 1 7 acceptor 3 13 15 16 hydrophobe 6 20 23 24 26 27 29 rings 6 3 8 9 10 11 12 rings 6 5 6 17 19 21 22 rings 6 7 21 22 25 28 30 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 041FEC1900000001 > 97.4625 > 55.856 > 11552529 35 16824169227411463792 11582403 64 17702674400576625461 11763715 3 16266246051820226015 12156800 1 13048520858144354944 12293681 160 16747029110339541261 12422481 6 17749935765113750192 12633257 1 16444465891571517057 12741549 16 17911506606629153563 12788726 201 16897335644359965684 13165053 68 18198334247411907823 13383661 66 11102137693227866136 13383668 362 17969808417631316315 14363568 33 18410007698736525634 14739800 52 18130521773073665097 14856354 85 16011550828098560888 14955137 171 18267587914282824934 150020 26 18188783863046460576 15064986 96 18334002913277936377 15968369 153 17983562032584198370 17980427 23 17771633351993838473 17980427 26 18342736372786792012 20764821 26 18048850152678671608 20771845 35 17316802955499013979 21033648 29 18053116286868177513 21304253 13 18122910832762131595 22182313 1 17313098636648251431 23419403 2 17968929778511292575 23559900 14 17677065568417852231 3493558 16 17485086289236585969 4112364 45 18201722843115968193 469060 322 17767932404049761319 5171179 24 18191570974678282141 5265222 85 17682992099332231644 5385378 56 18338529615771937585 5895379 119 17054455955049251609 6371380 46 18269005344117458492 9981440 41 18194689387486537593 > 621.9 10.32 6.52 2.28 7.14 0.31 1.11 2.16 -6.16 -15.24 -1.78 1.22 0.47 1.18 > 1324.057 > 346 > 2 5 10 $$$$