59736729 -OEChem-04262419563D 53 58 0 0 0 0 0 0 0999 V2000 -6.5793 -2.5389 -0.7001 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4672 -2.8054 -0.9569 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5328 0.7758 -0.8506 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2711 -0.8207 0.5521 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7289 -1.0291 -0.0217 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5445 1.5932 0.3996 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7686 1.3653 -0.1406 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2022 3.6597 -1.0419 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8247 -0.0490 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2376 1.2789 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 0.6594 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0311 -0.6939 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4331 0.5986 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 -0.3383 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1766 1.3339 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2732 2.2685 0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0875 1.9685 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2494 0.1025 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9105 0.3309 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8630 0.1568 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8768 2.4568 -0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9356 -1.7974 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8105 1.0144 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9496 1.2254 -0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2632 2.4027 -0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9600 -1.1144 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2082 -2.0786 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5927 1.6178 1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9503 -1.3283 1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5434 -3.3401 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8782 1.7594 0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4515 -3.7401 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7899 1.2321 -0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4022 -2.6794 1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7403 -3.4467 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1515 -1.3679 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5796 3.2982 0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7825 2.7822 0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3789 -0.7362 0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3444 2.2436 -0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0302 1.2015 -0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8214 3.2701 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8278 -1.4842 0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2805 1.9192 2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3373 -0.5587 1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4627 -3.8923 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7590 2.1911 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7366 4.4589 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 3.7545 -0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2286 -4.6162 -1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4935 1.1124 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1734 -3.0690 1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8830 -4.4971 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 35 1 0 0 0 0 2 22 1 0 0 0 0 2 32 1 0 0 0 0 3 23 1 0 0 0 0 3 33 1 0 0 0 0 4 19 2 0 0 0 0 5 9 1 0 0 0 0 5 12 2 0 0 0 0 6 10 1 0 0 0 0 6 13 2 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 7 40 1 0 0 0 0 8 21 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 16 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 36 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 2 0 0 0 0 18 24 1 0 0 0 0 18 26 1 0 0 0 0 20 39 1 0 0 0 0 21 25 1 0 0 0 0 22 27 2 0 0 0 0 23 28 2 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 29 2 0 0 0 0 27 30 1 0 0 0 0 27 43 1 0 0 0 0 28 31 1 0 0 0 0 28 44 1 0 0 0 0 29 34 1 0 0 0 0 29 45 1 0 0 0 0 30 32 2 0 0 0 0 30 46 1 0 0 0 0 31 33 2 0 0 0 0 31 47 1 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 34 35 2 0 0 0 0 34 52 1 0 0 0 0 35 53 1 0 0 0 0 M END > 59736729 > 1 > 1 36 30 24 19 33 12 7 4 29 3 16 11 15 23 21 32 27 5 17 18 2 10 8 39 40 34 6 35 20 14 28 37 26 13 31 22 38 25 9 > 53 1 -0.08 10 0.31 11 0.09 12 0.36 13 0.36 14 -0.15 15 0.12 16 -0.15 17 -0.15 18 0.05 19 0.54 2 -0.28 20 -0.15 21 0.1 22 0.09 23 0.09 24 -0.15 25 -0.15 26 -0.01 27 -0.15 28 -0.15 29 -0.15 3 -0.28 30 -0.15 31 -0.15 32 -0.01 33 -0.01 34 -0.15 35 -0.11 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.4 49 0.4 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.62 7 -0.55 8 -0.9 9 0.31 > 6 > 14 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 5 1 26 29 34 35 rings 5 2 22 27 30 32 rings 5 3 23 28 31 33 rings 6 15 18 20 21 24 25 rings 6 5 6 9 10 12 13 rings 6 9 10 11 14 16 17 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 038F829900000001 > 106.6652 > 71.103 > 10050765 1 18197498420726811744 10462385 53 18340775918075372331 10677351 14 18409733928208542358 117089 54 18117283773714608443 12082328 90 18410290303342460901 12144600 37 18410293575522224679 13383668 362 18340187615679063490 1361 4 18410855456081679503 13782708 43 18409728461379695475 13811026 1 18410289194465555099 14118638 360 18407758135883292570 14512766 119 18042679503981718453 15183329 4 17131828750739623660 15352257 5 18413390947338937739 15461852 350 18261678150720323333 15510794 2 18408321078038115251 1577012 14 17845941727416469873 16067689 302 18342744013697524591 17686467 74 17676767694934882421 18335252 98 18411140259467744410 18608769 82 18338795727782076595 19841028 212 18411420571004658106 20105231 36 17704080624429718102 21130935 74 18342177730537881690 22149856 69 18201164269037759584 23424782 7 18409450305779643394 23569943 247 17974007245862683778 24771750 20 18046632475874823300 3004659 81 18261674749680815490 335507 130 18336266846511096573 4073 2 18260269637723119403 4149490 64 18410851045904517538 44880568 143 17822572716091407605 5109719 28 17986943245214013744 6698420 124 17979634538427751841 9831232 110 18197500632566508246 999808 66 18410014351973520735 > 686.6 29.16 4.16 0.95 13.01 2.55 0.02 12.51 0.77 1.02 -0.88 0.28 0.02 3.73 > 1550.269 > 363 > 2 5 10 $$$$