10070278 -OEChem-04252410273D 62 66 0 1 0 0 0 0 0999 V2000 0.0369 -2.0753 0.1696 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4874 -1.6184 2.3889 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7621 1.1164 -1.0694 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0778 -3.4289 -1.1945 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6082 1.9767 -0.6891 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.6010 -0.2294 1.1667 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 0.6108 -0.2257 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1235 0.1630 0.8689 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9589 2.2802 1.7361 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3402 0.6705 0.3934 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0303 1.1029 2.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3782 1.7403 1.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4471 2.9182 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5521 0.1556 0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3680 2.1426 -1.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4245 0.9267 -0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1737 -1.2675 1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0872 0.5083 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3109 0.9690 -2.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5067 0.3285 -0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8103 0.8521 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7947 -0.1310 0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5775 0.5114 -1.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0954 -0.4142 0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2911 -3.4649 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8844 0.2328 -1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1374 -0.2229 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0925 1.0443 -0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7616 -3.7455 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4529 -3.6524 -1.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9454 -0.0894 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9623 3.0189 2.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5617 -0.3035 0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9376 1.5160 2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4365 0.6035 2.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7754 1.3031 2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0289 2.5835 1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0122 3.8308 0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 3.2074 0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2002 2.3389 -2.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9710 3.0469 -1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 1.9040 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3469 0.1871 -1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9969 1.2808 -2.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7511 0.1205 -2.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5063 -0.5364 2.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9864 -0.1490 0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9431 1.5866 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4005 0.8660 -2.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2919 -0.7708 1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3214 -4.0148 -0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0211 -3.7754 1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7093 0.3741 -1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1592 -0.4340 0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2517 1.7914 0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3050 0.0423 -0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7783 1.2534 -1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9718 -4.8042 0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3805 -3.1321 0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6362 -3.4029 -2.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7120 -4.7035 -1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0798 -3.0092 -0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 25 1 0 0 0 0 2 17 2 0 0 0 0 3 21 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 14 1 0 0 0 0 6 22 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 21 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 24 2 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 24 27 1 0 0 0 0 24 50 1 0 0 0 0 25 29 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 M END > 10070278 > 1 > 3 21 23 13 26 14 38 27 18 37 5 22 6 31 9 25 29 16 4 19 10 36 12 33 32 8 1 20 2 24 17 35 15 11 28 7 34 30 > 29 1 -0.43 13 0.27 14 -0.33 15 0.27 17 0.66 18 -0.18 19 0.18 2 -0.57 21 0.28 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 -0.15 27 -0.15 28 0.28 29 0.28 3 -0.56 30 0.28 4 -0.56 46 0.27 49 0.15 5 -0.81 50 0.15 53 0.15 54 0.15 6 0.03 7 0.27 8 0.24 > 9.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 5 6 14 18 20 22 rings 6 20 22 23 24 26 27 rings 7 5 7 8 14 15 18 19 rings 8 5 7 8 9 10 11 12 13 rings > 30 > 2 > 2 > 0 > 0 > 0 > 1 > 1 > 0099A90600000003 > 84.8932 > 50.987 > 10165383 225 18408606985051829741 107951 10 17531532087488378402 10906281 52 17458347403753322173 10930396 42 18127950062942807920 11135609 187 18341897398597568968 11488393 25 18116146675725017298 11578080 2 18118403947712282925 12236239 1 15985107452547683696 13911987 19 18266476450088014796 15664445 248 17676210139032734333 1601671 61 17749380482151692533 16945 1 18342172301725664689 17980427 26 17630299017334151673 1813 80 17701536199894353935 18681886 176 17823132496590922925 20691752 17 16661489464025912393 20905425 154 17606373511354038369 21285901 2 18187645769569371580 21344244 246 18341896294290249414 21521721 280 18337393845782477896 23419403 2 17828527679446217883 23559900 14 18127692836950627176 266924 87 18337955563175172204 3027735 51 18269284478199537240 3383291 50 18340483375611589394 340366 18 18043536221012759868 345986 75 17203046270675222715 3493558 16 13047314547401192774 3729539 64 18409449155424896346 3737641 26 18339644430399428157 463206 1 18272644654200576046 5265222 85 18118977021098487924 59755656 215 18408321085873766927 6669772 16 18058151994773360088 6823239 73 17749392529882779731 70251023 43 18054796074278809967 > 583.95 11.18 3.63 1.91 0.31 4.59 0.17 -1.81 -4.5 -4.61 -0.33 0.28 -0.32 1.13 > 1266.073 > 316.5 > 2 5 10 $$$$