69712885 -OEChem-04262402413D 58 61 0 0 0 0 0 0 0999 V2000 5.2070 2.8826 -0.1127 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9135 3.4336 -1.7806 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5856 4.9610 -0.3763 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9015 4.2717 -0.0673 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 -4.1187 -0.4824 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4299 -2.1266 -1.8791 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4839 1.0007 0.1905 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3984 -1.7653 0.1973 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7774 0.9255 0.6570 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3655 2.3741 0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9735 2.8757 0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6725 0.2920 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6588 -1.0194 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9687 2.4870 1.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6759 3.7336 -0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6308 3.8144 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3333 2.9564 1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3739 4.2030 -0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4507 -1.6763 -0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1262 -2.3641 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8562 -1.7260 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7978 -2.9656 -1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2018 -2.3520 1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0143 -1.1083 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3789 -3.5435 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9226 0.2070 0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4545 -3.5554 -1.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0507 -2.9418 0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9609 3.4209 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7090 -3.4163 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1796 3.6778 -0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8303 -2.0552 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7037 -4.0700 0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9464 -1.3478 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8198 -3.3628 1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9411 -2.0016 0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6409 2.4572 1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0695 3.0075 0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7457 0.6497 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1900 1.8225 2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4477 4.0430 -1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0795 2.6511 1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1477 4.8703 -1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9010 -2.7583 -0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5547 -1.3566 1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4581 -3.0150 -2.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4467 -1.8899 2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9587 -1.6397 0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7969 0.7340 1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7061 -4.0226 -2.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7421 -2.9375 1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7027 2.3601 0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1870 3.6363 1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0815 -1.5257 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6142 -5.1300 0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0430 -0.2889 -0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5943 -3.8718 1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8105 -1.4511 1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 31 1 0 0 0 0 3 31 1 0 0 0 0 4 16 1 0 0 0 0 4 29 1 0 0 0 0 5 25 1 0 0 0 0 5 30 1 0 0 0 0 6 19 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 39 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 45 1 0 0 0 0 9 12 1 0 0 0 0 9 26 2 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 15 18 2 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 44 1 0 0 0 0 22 27 1 0 0 0 0 22 46 1 0 0 0 0 23 28 2 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 31 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 32 34 1 0 0 0 0 32 54 1 0 0 0 0 33 35 2 0 0 0 0 33 55 1 0 0 0 0 34 36 2 0 0 0 0 34 56 1 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 M END > 69712885 > 1.2 > 1 17 53 48 25 21 23 12 8 15 28 52 43 27 59 40 42 10 39 49 6 4 61 34 30 57 35 36 46 44 45 2 51 56 22 54 13 29 58 31 47 60 32 20 33 50 38 18 26 24 55 41 14 7 37 5 19 3 11 9 16 62 > 54 1 -0.34 10 0.51 11 -0.14 12 0.41 13 0.09 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 0.54 2 -0.34 20 0.12 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.16 27 -0.15 28 -0.15 29 0.28 3 -0.34 30 0.08 31 1.02 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 39 0.4 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.17 50 0.15 51 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.57 7 -0.87 8 -0.55 9 -0.62 > 11 > 11 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 donor 1 9 acceptor 6 11 14 15 16 17 18 rings 6 20 22 23 25 27 28 rings 6 30 32 33 34 35 36 rings 6 9 12 13 21 24 26 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 0427BBF500000001 > 128.9041 > 55.824 > 100830 39 17762897672172338210 10581848 197 17911764086631183088 10675989 125 18336826515552745056 11017883 126 18115587196300609852 13560911 43 18334854975034557882 13561361 72 18124582099343141538 14415361 192 17387118780735522849 15264996 151 18260828168535053032 15320467 1 18338797939521727600 15400415 2 17834113422365867217 15419008 145 18049147875333015410 15721738 15 15965369324716898926 15773879 343 18336552737706627100 15781502 589 18343026592934336102 15927050 60 18053664960793126311 15961568 22 18269275651530326927 16628084 112 18335420162117482393 16719943 64 18051414272885256121 17627616 140 18338237175295021541 18738133 686 18267001921792594120 19611394 137 18262249871715031667 20764821 26 18340480166616085940 21344244 246 18267292309601935695 21360443 120 18192717962916810701 21792938 131 18341893009193629945 21792965 2 17971467648959582115 23516275 137 18189917450581507441 25019877 29 16988272089497421735 3383291 50 17547850111217606803 373842 8 18410012164901205002 469060 322 18125169234109785227 5265222 85 17905051700845133301 57676310 188 18337398240066933884 > 686.49 14.96 8.71 1.17 5.27 9.25 0.17 -8.57 -2.64 -10.65 1.58 -0.17 -0.15 -2.38 > 1496.151 > 373.4 > 2 5 10 $$$$