70552019 -OEChem-05052400213D 56 59 0 0 0 0 0 0 0999 V2000 9.9642 -1.1156 -0.4986 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3233 -1.4290 0.1121 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5153 3.6525 -0.1826 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8196 1.4482 -0.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6218 -3.6246 0.1687 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2690 -0.6636 -0.0736 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4018 -0.1508 0.2790 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8648 1.0242 0.1525 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 0.6752 0.0621 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2997 0.8059 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6154 -0.8047 -1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6379 0.5111 0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9630 0.0702 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7771 -1.7890 -0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7762 -0.5037 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5780 0.3371 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4404 1.3489 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2949 0.7131 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0539 1.3613 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4718 1.4624 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6641 -1.4329 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8409 -0.6835 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3482 -0.7618 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7878 0.7914 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4076 2.8598 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 2.7541 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1688 3.5017 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7282 -2.8302 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0818 -1.3316 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9669 -3.4720 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1412 -2.7243 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 1.4578 -0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3194 1.4625 1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8420 -0.0568 -1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7331 -1.3655 -1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5046 0.9484 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9033 1.3189 0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8851 -0.6088 -0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8859 -0.5325 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5550 -2.6079 -0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9765 -2.2325 -1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7105 -0.0003 1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5887 -1.2786 1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9446 1.5906 -0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4689 -0.2425 1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5118 -0.3672 -0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5648 1.9301 -0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5097 2.0323 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1621 -0.3362 0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0644 3.3133 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1119 4.5863 -0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0250 -4.5565 0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1008 -3.2347 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3225 3.1171 -0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8135 -3.0909 0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1243 0.2936 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 23 2 0 0 0 0 3 25 1 0 0 0 0 3 54 1 0 0 0 0 4 24 2 0 0 0 0 5 28 1 0 0 0 0 5 55 1 0 0 0 0 6 29 1 0 0 0 0 6 56 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 8 44 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 9 49 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 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 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 26 1 0 0 0 0 20 24 1 0 0 0 0 20 25 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 28 2 0 0 0 0 22 24 1 0 0 0 0 22 29 2 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 70552019 > 1 > 1 16 14 5 26 32 31 53 50 47 27 11 41 37 52 42 35 8 2 3 28 17 15 46 34 38 29 49 30 21 9 10 43 23 20 4 48 39 45 40 51 12 24 44 6 18 36 33 22 7 19 25 13 > 40 1 -0.56 10 0.27 11 0.27 12 0.27 13 0.27 14 0.28 15 0.28 16 0.27 17 0.37 18 0.09 19 0.1 2 -0.57 20 0.09 21 0.09 22 0.09 23 0.4 24 0.4 25 0.08 26 -0.15 27 -0.15 28 0.08 29 0.08 3 -0.53 30 -0.15 31 -0.15 4 -0.57 44 0.36 49 0.4 5 -0.53 50 0.15 51 0.15 52 0.15 53 0.15 54 0.45 55 0.45 56 0.45 6 -0.53 7 -0.81 8 -0.9 9 -0.87 > 8.2 > 15 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 cation 1 8 cation 1 8 donor 1 9 cation 1 9 donor 6 1 7 11 12 14 15 rings 6 18 19 20 25 26 27 rings 6 18 20 21 22 23 24 rings 6 21 22 28 29 30 31 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 169 > 043489D300000001 > 90.4675 > 76.165 > 100830 39 18410573968362283880 10299344 5 18113054931444017858 10319926 262 18341878702399188712 10411042 1 18193838365708275291 10670039 82 18334851714615971784 10677351 14 18410020949364846140 11524674 6 17132114666701813575 117089 54 17900266600186503395 11756154 67 18408603668921015100 12082328 90 18412823578127568980 12144600 37 18342177714502880454 12498461 61 18334569111302955618 12643181 29 18411417301985302013 12741549 16 17132116870885265009 1361 4 18338234848462457810 13885169 127 18411418397893143384 14068700 675 18261111911028000140 14178184 131 17988358277876594934 14344974 204 18200593738847746006 14420673 8 18338517547071980531 14556957 393 15719397196747466110 15183329 4 18333733495065521106 15230672 131 18265329513389034698 15352257 5 18343304743769791998 15419008 91 18270943693266072224 15461852 350 18409173199887394916 15510794 2 18201720627587881462 16087824 20 18408882907654523101 17492 89 17617376625647464963 18608769 82 18341893000545607478 18643901 69 18334295374622474302 19611394 137 18272933847433847728 20721686 56 18410016520099055747 20982279 24 17389106948102451843 21267235 1 18335140938320319817 23559900 14 18341324608352326881 23569917 315 18122907788749949631 3004659 81 17968652834461418736 335352 9 18337387249846205007 3383291 50 18334858371868860010 397830 11 18201146759500897336 4073 2 18411703158867780754 42767 46 17967809466963673626 44802255 64 17095793331830148639 54039377 194 18114187475364691179 57676310 188 18040714724258551354 58902169 19 17603595119081328348 59521270 166 18114739340239994205 6138700 20 18409448124385059219 6376802 90 18053952753719639468 9831232 110 18342465791002438214 99344 41 18336544929223850578 > 587.81 28.57 3.97 0.71 90.19 0.16 -0.04 -15.2 -0.58 -8.82 -0.16 0.98 -0.09 1.3 > 1279.124 > 317.5 > 2 5 10 $$$$