67399796 -OEChem-04192413543D 38 40 0 0 0 0 0 0 0999 V2000 -2.3348 -1.5162 -0.0421 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 -2.0541 -0.0812 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1921 -2.2878 -0.1144 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3316 0.1810 -0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9597 -0.3128 -0.0417 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1852 3.5699 0.0967 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4702 0.2706 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4010 -1.0656 -0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2956 1.1904 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1178 -1.8431 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9937 0.4507 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9326 -0.9293 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6887 1.0285 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6966 0.0723 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4107 2.4319 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6555 -0.8488 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1354 -1.0617 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3972 -0.2800 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5552 -0.8557 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4244 1.0296 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7406 -0.1216 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6096 1.7636 -0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7678 1.1880 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4584 0.0736 1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4155 0.7781 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4409 -0.8693 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2744 -1.6802 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2591 2.0261 0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4664 1.6126 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2147 -2.2902 0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9904 -2.6604 -0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 1.1333 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0133 0.6966 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5536 -1.8732 0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5573 1.5057 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6423 -0.5694 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6335 2.7807 -0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6910 1.7591 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 16 2 0 0 0 0 3 17 2 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 4 32 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 33 1 0 0 0 0 6 15 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > 67399796 > 0.8 > 1 11 8 17 13 9 7 12 10 5 14 15 6 4 16 3 2 > 28 1 -0.08 10 0.18 11 -0.18 12 -0.14 13 0.02 14 0.1 15 0.54 16 0.69 17 0.54 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.57 32 0.37 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.49 5 -0.49 6 -0.56 9 0.18 > 5.8 > 8 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 5 1 11 12 13 14 rings 6 18 19 20 21 22 23 rings 6 7 8 9 10 11 12 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 0404707400000001 > 51.0201 > 40.699 > 10 15 18186525414175073010 10050765 1 18194965128128383171 10411042 1 18123188172651499063 10595046 47 18409448068439324842 10670039 82 18335718113485423244 10835480 77 18335977559305742989 10968037 39 18410574003064777295 11315181 36 18335138722365205679 11405975 8 8646476423692702902 11524674 6 16271927138285460183 11578080 2 14188197465800905201 11724838 91 18335418002370963686 12107183 9 17614837419005424330 12166972 35 17749110010738796092 12236239 1 18260265256808952290 12596602 18 17676204684529314954 12916748 109 18412547596234532230 13167372 99 18409448060076308448 13533116 47 16950834818051192682 13914758 101 15864057750795445781 14251732 16 18410856585414887602 14251764 18 18113898278384792208 14933364 13 18413109468008717830 15338160 23 17560251219589609089 15419008 145 18189320305179675528 15537594 2 12679183786751186284 15927050 60 17550386680074222228 15961568 22 18410016533115424076 17844677 252 18268436741733426022 18335252 98 18411142459113953395 18336668 15 18113339730525423861 19377110 9 18334574611958166898 19489759 90 13984655949827174495 19611394 137 18043543908840696331 20281389 69 18260264153207988204 21315763 129 18409729530926928284 21315763 28 18409728448468692602 21315764 268 18334571339773894316 23272321 79 18410012143304873454 23402539 116 18408038511897196463 23559900 14 18338510962797536025 245318 6 17316219205161838092 283562 15 18337108965566004057 329604 57 18342739615772209568 34797466 226 17846788429280278372 350125 39 18413107272864172552 3545911 37 18410856555735238438 4073 2 17895761811142854858 4325135 7 18412262852223401958 4340502 62 17167581587968284802 5104073 3 18261961721672574123 54039377 194 17915731180762236439 54446538 1 18408039602940221752 5486654 2 18412546539287845319 59755656 520 17385719235688815683 67856867 119 18189340224130224925 > 450.5 19.22 2.5 0.66 12.27 1.4 0 1.3 0.9 -1.2 -0.04 0.15 0.01 -0.62 > 958.045 > 249.9 > 2 5 10 $$$$