64311748 -OEChem-04252422243D 40 42 0 1 0 0 0 0 0999 V2000 2.8017 2.8328 -0.4879 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3717 -2.1379 0.6079 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5936 -0.0159 0.2212 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4608 2.0336 1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7905 1.9166 0.6059 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3589 1.4174 0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0195 0.5085 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9564 -0.4063 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4587 -0.9518 0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3423 0.1247 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2711 -1.6795 -0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8234 -0.4840 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6265 -1.1484 -0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5901 -2.0475 -0.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8488 -0.5618 0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0788 0.0418 -1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1295 -0.1141 0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3849 0.4114 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3595 0.4893 -1.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6023 -1.1193 2.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7536 0.8904 -1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2202 3.0839 1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5118 1.5111 2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5957 2.2050 1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2697 1.9209 -0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5929 1.5459 1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1593 0.8281 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5016 -2.4144 -0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6949 3.7278 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6501 -1.4325 -0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8011 -3.0388 -1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2917 0.1037 -2.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9328 -0.1759 1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5463 0.8939 -2.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5002 -2.2082 2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7017 -0.6851 2.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4292 -0.8918 2.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3508 0.0640 -1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2626 1.3010 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7160 1.6881 -1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 29 1 0 0 0 0 2 9 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 19 2 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > 64311748 > 0.6 > 2 8 15 10 7 11 21 19 20 5 9 14 12 16 18 6 22 13 4 17 1 3 > 28 1 -0.68 10 -0.15 11 -0.15 12 0.09 13 -0.15 14 -0.15 15 -0.14 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.57 20 0.14 21 0.14 27 0.15 28 0.15 29 0.4 3 -0.48 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 5 0.42 6 0.3 7 -0.14 8 0.12 9 0.54 > 2.8 > 6 1 1 acceptor 1 1 donor 1 2 acceptor 6 12 15 16 17 18 19 rings 6 3 4 5 6 7 8 rings 6 7 8 10 11 13 14 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 03D551C400000002 > 71.8992 > 30.47 > 10366900 7 18186518774582959591 10369192 42 17536890136405013652 11471102 20 18342739615692587726 11595378 159 14635142383485652173 11796584 16 17458347408201335906 12236239 1 17060619984405471687 12403259 415 18187086170085884715 12553582 1 18201453436976298870 12623949 98 17836119975035679907 12670546 56 16917347021888326552 12730499 353 18261111842751342459 13134695 92 18060134336786722112 13140716 1 18198902707496672194 13782708 43 18187374254743789387 14251757 17 18333734593706691346 15848700 24 18130790015018284918 15848702 151 17988929924969348463 17349148 13 16343703227197184829 17357779 13 18340486669012144148 17818456 19 16341194021166152266 1813 80 17631186194848341606 18186145 218 18408035212940124875 18219364 16 18337681900553887419 18222031 100 17775286011315619334 18335252 114 17987224548861530037 192875 21 17561082505676192081 19784866 240 17132115710478794086 200 152 17632574933589144107 20612939 158 18343582953822264908 20645477 70 18342458157769217238 21033648 29 18260824929865928745 21285901 2 18336262319467971484 21792961 116 18115323180961880606 221357 26 18341885248087752365 22224240 67 8141785180669843166 22289505 5 18340763745947566660 23175994 123 18338529538209129814 23402539 116 18058734576996183630 23493267 7 17240482498433374689 23557571 272 17604719996142219545 23559900 14 17603869970675239622 4072396 5 18340752790113586186 495365 180 17987785436507397808 5161694 15 18260550025888182114 5281201 14 18408603660420309837 57724786 102 18336840761590702281 59682541 52 18129645427851234509 602551 16 16950852504077592867 6049 1 18114473347733622632 633830 44 18335408080890917589 7399639 24 17404296794519921371 7471813 234 17346594153938481792 7615 1 16917074373058755755 77492 1 16988851587347332147 9971528 1 17917706886390443114 9981440 41 16765881817592595849 > 415.45 10.05 2.16 1.43 5.07 0.74 -0.38 0.17 3.15 -2.66 -0.19 1.5 -0.13 1.47 > 901.777 > 226.5 > 2 5 10 $$$$