8934511 -OEChem-05042420083D 38 41 0 0 0 0 0 0 0999 V2000 -0.9580 3.3310 1.4931 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4796 1.9092 -1.8452 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6035 1.1930 -1.2642 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2509 -1.5650 0.0944 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0393 -1.1373 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3677 0.2766 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5824 0.4689 -0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3863 -0.7429 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0517 -2.1558 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2357 1.1722 -1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3089 0.7907 0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8662 1.0531 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4800 -1.2983 0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2186 -1.9144 -0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8899 -3.3356 0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7734 2.1426 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9311 0.4844 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7346 -0.6910 0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2383 -2.8662 -0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9095 -4.2875 0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0837 -4.0527 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8274 2.6383 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9773 4.0410 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0260 4.5459 0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9654 1.9261 -1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7652 0.1721 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0433 1.9835 -1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3583 -2.2432 1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3627 -1.0166 -1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0121 -3.5364 1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 0.9614 0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5556 -1.1477 1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1499 -2.6868 -1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7901 -5.2108 1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8771 -4.7944 -0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4690 2.0419 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7437 4.6489 -0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9071 5.5700 1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 2 10 2 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 11 26 1 0 0 0 0 12 17 1 0 0 0 0 12 27 1 0 0 0 0 13 18 1 0 0 0 0 13 28 1 0 0 0 0 14 19 1 0 0 0 0 14 29 1 0 0 0 0 15 20 2 0 0 0 0 15 30 1 0 0 0 0 16 22 2 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 21 2 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 24 2 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > 8934511 > 0.6 > 1 5 6 2 4 3 > 38 1 -0.08 10 0.62 11 -0.11 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.01 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.11 25 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.55 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.63 5 0.35 6 0.03 7 0.12 8 0.18 9 0.09 > 2.2 > 7 1 2 acceptor 1 3 donor 1 4 acceptor 5 1 16 22 23 24 rings 6 7 8 12 13 17 18 rings 6 9 14 15 19 20 21 rings 7 3 4 5 6 7 8 10 rings > 24 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0088546F00000001 > 97.9435 > 35.533 > 10064457 181 18267584594457422696 10090160 65 17979910515260286857 10411042 1 18123753324899568474 1100329 8 18338800117207342273 11370993 70 18050849918482979520 12107183 9 18047741600039704586 12160290 23 18192742031649358149 12788726 201 18410299150204983030 13004483 165 18267013049989728778 13009979 54 18190470531074049702 13134695 92 17836359719998632567 13140716 1 18265618869002979451 13540713 5 18113901564103313102 13757389 114 18193019048872509780 138480 1 16537641358545577579 13955234 65 17258788018954645849 14178342 30 18337659859525464362 14787075 74 18058435531176636593 14790565 3 17546177307555302550 14866123 147 18337668594877560250 15131766 46 15480121669684367744 15230672 131 15814529553522855036 15420108 30 17761198930389793042 15927050 60 18124032326070439070 17138139 8 17840263863035985845 18915476 22 17252855062405670077 19319366 153 17910095925269888013 19591789 44 17545041502900675870 20157964 124 17473541353016788125 20642791 105 18335974286350804401 21049683 271 17468200389104906327 21120745 212 18193858134889364404 2255824 54 17332528969256836467 23419403 2 17762022808143620548 23558518 356 18338234856192646958 23559900 14 16959839010650192303 25147074 1 18040718074369074878 283562 15 18263078972016591362 3091708 16 8841397862044013833 3178227 256 17474970726236599722 3886686 26 17977347627076145890 474 4 17835241147163786288 5486654 2 18341616971566666945 59755656 520 18195241110263603908 6443956 14 17689151635588469048 7164475 11 18411140272806521798 7471813 234 17696753629314157103 79837 15 18267587905423345689 81228 2 18335144206342552178 9981440 41 18050851013873817841 > 481.93 6.89 6.48 1.18 9.63 0.57 0.13 -0.34 -0.58 -10.49 -1.72 0 -0.54 -1.1 > 1063.602 > 257.6 > 2 5 10 $$$$