53557537 -OEChem-04242414323D 49 52 0 0 0 0 0 0 0999 V2000 4.0407 1.3641 0.7864 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2308 -3.4933 1.4542 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0600 2.9460 0.4781 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9799 0.2603 0.5318 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1716 -2.3479 0.9832 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6390 -0.6712 -0.6595 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3635 4.6219 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6018 4.2243 -1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2448 4.0575 0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7163 3.4572 -0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0122 2.4752 1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8194 1.3254 0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3376 -0.9682 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3715 -1.9260 -0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0660 -1.6821 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6839 -1.2283 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7852 -1.2688 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0062 -0.4365 -0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7515 -3.1439 -0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8256 -2.6077 0.8567 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1497 -1.0316 0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0641 -2.4462 -0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7459 0.0556 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0979 -3.4040 -1.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 0.6515 -1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9800 0.8969 -0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2021 0.3199 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4874 5.7078 -0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3491 4.1807 -0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0853 3.5865 -2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9879 5.0985 -1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5267 3.7255 1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8568 4.8257 1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 4.1421 -0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1029 2.6630 -1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 3.2641 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4894 2.1066 2.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9856 0.4003 0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4945 -0.5449 -0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0102 -3.8979 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7357 -2.9414 1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7426 -1.6900 1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1120 -2.6501 -1.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3937 -4.3517 -1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0314 1.3154 -1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4333 1.7474 -1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7804 -0.2282 -0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5369 0.0114 1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4263 1.3877 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 20 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 38 1 0 0 0 0 5 17 1 0 0 0 0 5 20 1 0 0 0 0 5 41 1 0 0 0 0 6 15 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 25 1 0 0 0 0 19 24 1 0 0 0 0 19 40 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 53557537 > 0.8 > 1 32 24 15 40 38 28 25 26 36 58 13 34 5 16 29 31 49 6 53 51 33 39 59 22 50 19 54 44 43 4 42 8 12 37 46 55 23 57 18 45 47 20 9 11 35 30 7 27 10 17 21 52 48 3 2 41 14 56 > 34 1 -0.57 10 0.27 11 0.33 12 0.57 13 0.12 14 0.09 15 0.36 16 -0.15 17 0.12 18 0.18 19 -0.15 2 -0.57 20 0.63 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 0.14 3 -0.81 38 0.37 39 0.15 4 -0.55 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.55 6 -0.63 9 0.27 > 6 > 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 1 5 donor 1 6 acceptor 5 3 7 8 9 10 rings 6 13 14 16 19 22 24 rings 6 17 18 21 23 25 26 rings 6 5 6 15 17 18 20 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 132 > 0331392100000001 > 79.1098 > 50.778 > 10006869 2 17400640429623396141 10074138 170 15737085839036111939 10165383 225 17261903433179272682 10616163 171 17396980635817773337 10688039 33 18264492780370484572 108634 29 17478888282087325510 12156800 1 17409405817106910229 12173636 292 17260465293482063373 12293681 4 18266181630257752322 12633257 1 17971169642252334601 12788726 201 18192436256101660434 13402501 40 18408879637785925796 138480 1 18412265034056517996 13965767 371 17912328161301480984 14725015 67 18193260919580957954 150020 26 18195809797771444392 15081414 286 18411700980402106981 151778 21 18048886491701176633 15210252 30 18260842518031572748 15420108 30 17841969360199739082 15475509 84 17252584583151184065 17138139 8 16900418704628880757 18785283 64 18263933309525247721 19930381 70 18340200916469305817 20567600 299 18199741608460843673 21285901 2 17915186715377112478 21641784 216 18120963632556665100 21860390 5 18343304790064659095 221357 26 18268991973414488343 23419403 2 16984024585768503602 23559900 14 18410857693796382135 238918 7 18125969794528366872 3052486 1 17616240391589878906 3493558 16 16913424918495150001 3610482 184 15660008553384595220 469060 322 17609792902269737684 474 4 18341607183235433507 5081480 168 17984737525560438926 6287921 2 18194965381684265847 7226269 152 18262513672832460994 > 523.98 8.4 6.25 1.24 9.19 6.91 -0.05 -4.05 0.79 -3.88 0.22 -0.31 0.24 1.92 > 1141.669 > 285 > 2 5 10 $$$$