9842377 -OEChem-04232405533D 47 50 0 1 0 0 0 0 0999 V2000 -1.4586 -1.4686 -1.1661 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3775 -1.4582 1.2689 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0616 -2.6081 -0.3609 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0305 -1.6341 -2.4885 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4658 -2.1310 1.9409 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1450 -0.3601 -1.2449 N 0 0 2 0 0 0 0 0 0 0 0 0 0.6992 -0.2381 0.0030 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6740 -1.4232 0.0195 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4777 1.0626 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4721 0.9352 -1.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7644 -1.3153 -1.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8133 1.6929 -2.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5450 1.9811 -0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8752 -2.1335 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.3614 1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6514 -1.9121 1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3076 3.1493 -0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7727 -0.6903 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8870 2.5346 1.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9743 3.4248 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7032 0.0564 -0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7984 -0.8709 1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7264 0.6621 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8216 -0.2654 1.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7855 0.5011 1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8802 1.1474 1.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0385 -0.2821 0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1749 -2.3889 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1258 1.5298 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9923 0.7515 -2.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1443 -0.3010 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4525 -1.6940 -2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5621 2.6282 -2.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4659 1.1091 -2.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8592 -1.7723 -0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7669 -3.1990 -0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0654 0.7095 2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3777 3.8557 -1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3932 2.7555 2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5558 4.3366 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6696 0.2014 -1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0553 -1.4586 1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4715 1.2571 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8574 -0.3987 2.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5467 1.4040 2.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2070 2.0787 1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7379 0.4717 2.0594 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 6 1 0 0 0 0 1 18 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 5 16 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 15 2 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 17 2 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 9842377 > 0.8 > 1 22 17 19 12 21 8 5 20 11 15 6 9 10 18 7 13 14 2 3 16 4 > 33 1 1.45 10 0.36 12 0.14 13 -0.14 14 0.06 15 -0.15 16 0.66 17 -0.15 18 -0.01 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 0.14 3 -0.65 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.85 7 0.5 8 0.28 9 -0.14 > 4.6 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 2 8 11 14 16 rings 6 18 21 22 23 24 25 rings 6 6 7 9 10 12 13 rings 6 9 13 15 17 19 20 rings > 26 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 00962EC900000001 > 58.9004 > 35.562 > 10369192 42 16807310239449618428 10382601 240 18189045551167152692 10498660 4 16701754842640052401 10764073 3 15549681894489546558 10928967 22 14057004962092563329 11640471 11 18129380565454518181 12107698 1 18335703785321458161 12422481 6 18191840467055063344 12553582 1 18336536111091665030 12633257 1 18272646827231981147 12788726 201 17898576363330941922 13140716 1 18410856590079646323 13257819 101 13542165170388055074 133893 2 18119223272731769462 13583140 156 18197784512470871817 13773456 73 17131836486756062035 13965767 371 18271816739209073797 14178342 30 17902796597599489798 14466204 15 18122340173390120593 14739800 52 17344892230034342840 14950920 106 18189925083565976393 14955137 171 18269292174206146246 15420108 30 18128808828251236422 15475509 8 17844548633915854030 15527383 91 18335140869020548786 1601671 61 18269001890272415726 17980427 23 17560219389148497458 1813 80 18340769217989245654 19784866 135 17241602814840657642 20642791 268 17988062466514534994 20691752 17 17750221660023031014 20715895 44 17630052551543239073 21033648 29 17344048689930530499 21421861 104 18412545405817451488 21756936 100 17542520773799708636 21864079 5 17703246086862818041 22182313 1 17822832230799665164 22849341 161 18271536281991405754 23558518 356 18266176326073621759 23559900 14 17168151139491719807 25147074 1 18129649937039549583 3633792 109 18268686434131306799 5104073 3 18337689585162691699 57724786 102 18341060665880258105 5895379 119 16628304038014253105 633830 44 18054233403872686412 6669772 16 11532201960248938606 6823239 73 16878237427790659681 69474 34 18337942403410844190 7615 1 17916854846051058359 8509985 295 18059301972024283961 9971528 1 17702948024252976438 > 510.46 9.48 3.35 2.15 10.9 1.39 0.23 0.41 -5.77 -4.91 -0.14 0.55 0.06 -1.37 > 1098.582 > 281.3 > 2 5 10 $$$$