8069390 -OEChem-04242410373D 37 39 0 0 0 0 0 0 0999 V2000 5.8144 -0.6089 -1.5310 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6754 0.3428 -0.4662 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0080 -0.2053 0.7578 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6177 2.4115 -0.7153 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4485 0.7013 1.3934 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4331 -0.3618 -0.4640 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2873 0.7413 0.6094 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3179 0.1701 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5367 -0.4317 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2332 -0.6697 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2403 1.6373 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6078 -2.6345 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3780 -2.0615 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6966 -1.8181 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3392 2.3484 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9704 2.3684 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7554 -4.1178 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6323 1.7283 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0828 -0.5860 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3951 0.0054 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7749 0.0022 -0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1136 0.1879 -0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6431 0.8504 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5437 -2.7130 0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6622 -2.2478 -0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3237 3.4343 -0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6211 2.1159 1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1871 2.1450 -0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1077 3.4562 0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1651 -4.5879 0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7971 -4.4194 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 -4.5067 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2071 -1.6744 -0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8875 -0.2205 -1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2301 -0.9493 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1251 0.1353 -1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2529 1.4332 1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 9 1 0 0 0 0 2 18 1 0 0 0 0 3 10 1 0 0 0 0 3 19 1 0 0 0 0 4 18 2 0 0 0 0 5 20 2 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 35 1 0 0 0 0 7 21 2 0 0 0 0 7 23 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 10 13 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 18 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > 8069390 > 0.8 > 2 48 89 46 27 58 61 24 40 31 13 47 3 32 22 11 39 42 34 60 21 28 82 79 41 18 59 68 66 8 29 54 71 84 50 43 57 75 38 86 65 23 85 70 4 52 37 76 77 17 36 5 81 33 15 69 14 7 51 67 6 35 62 9 78 56 73 30 83 1 88 87 55 90 63 44 74 16 53 26 72 12 80 25 45 91 64 49 10 19 20 > 29 1 -0.08 10 0.08 11 -0.17 12 -0.14 13 -0.15 14 -0.15 15 -0.14 16 0.14 17 0.14 18 0.71 19 0.34 2 -0.23 20 0.57 21 0.44 22 -0.11 23 0.08 24 0.15 25 0.15 26 0.15 3 -0.36 35 0.37 36 0.15 37 0.15 4 -0.57 5 -0.57 6 -0.49 7 -0.57 8 0.03 9 0.08 > 5 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 1 7 21 22 23 rings 6 2 8 9 11 15 18 rings 6 8 9 10 12 13 14 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 007B210E00000002 > 68.2663 > 35.556 > 10411042 1 17976822318222068923 105312 117 18335980887573003775 10595046 47 18189055455725578334 10730089 173 18408041796998564492 10835480 77 18201998846478585776 11315181 36 17894631508767354582 11796584 16 18412546492861148882 12107183 9 17973151839059508034 12236239 1 17675923188362610560 12293681 160 18058724685771040609 12390115 104 18270688550300758481 12616971 3 16732704965448299198 12788726 201 17844806992798666897 13911987 19 16773799225347781108 14508225 48 18123737915184463535 14573314 32 18342462530541725494 14790565 3 17981048509868823465 15183329 4 18340491059006446410 15463212 79 18041274392075814051 16087824 20 18409445900662949999 17844677 252 18337678632705942128 18927931 339 18337678623420240495 19427546 20 18334860570880922438 19489759 90 18409168827098874018 19958102 18 18336826369096823558 200 152 15913611657358733194 20101258 96 18118411880632864707 20511986 3 17749656429415549616 20645477 56 18408887312987416337 20645477 70 16916796137389602982 20681677 155 18260547818475536802 21033648 29 17845923118018923808 21065201 7 18340762732614957242 21267235 1 18337394958637703115 21279426 13 18271816679375008894 21781055 127 17700690662387922651 22061861 79 17418100893241367364 22122407 14 15719401594245610717 22393880 68 18413669128260290402 2297311 6 18339930414654293850 23081809 10 17603866741613843330 23402539 116 18408038537582389822 23557571 272 18343586273620611222 23559900 14 18271801350283009160 25147074 1 17895177892958504634 255183 451 17620191370766572823 3004659 81 18335985247735292714 335352 9 18410288160523207671 4073 2 18261116301175452090 4214541 1 18411139147545831840 484989 97 18190452952532848527 5283173 99 18412545405796150968 531348 171 18410857651095090346 59755656 215 18341896264652258910 59755656 520 18261105240605782959 6327066 14 18188202079888793517 9981440 41 18333737905174768051 > 443.74 15.68 3.17 0.94 28.69 2.09 0.08 -4.36 4.21 -6.7 0 0.89 -0.07 1.22 > 947.992 > 248.1 > 2 5 10 $$$$