11317727 -OEChem-03282417473D 51 53 0 0 0 0 0 0 0999 V2000 2.2699 0.1520 0.4689 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1105 -0.2111 -1.1596 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6794 2.3519 -0.9853 F 0 0 0 0 0 0 0 0 0 0 0 0 9.8608 0.1361 0.1961 F 0 0 0 0 0 0 0 0 0 0 0 0 9.2391 1.9293 -0.8536 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1486 1.8574 1.3179 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.6513 0.5235 0.8372 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8818 1.0792 -0.5909 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2105 -0.2281 1.1892 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2083 -2.0735 -0.4525 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 -1.1003 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2913 -0.8950 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8356 -2.2017 -0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5506 -0.8734 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9016 -0.3719 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7791 0.0121 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7991 -0.9245 0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4964 -1.0904 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3801 0.3436 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1335 1.0028 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9762 -1.2611 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3561 1.2796 -0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5146 0.5989 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2302 -3.4820 -0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6587 1.4456 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4399 1.4881 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2827 -0.7757 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5571 -2.1150 0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9111 1.1181 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5993 1.0625 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9686 0.5453 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2390 0.6776 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7623 -1.8494 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4700 -0.2174 1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0536 -2.0835 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3451 1.7485 0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8207 -2.3367 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -3.9589 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9921 -4.1784 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5078 -3.3239 -1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0948 2.4406 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6119 2.5609 0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1067 -1.4838 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8505 -1.9769 1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4554 -2.2675 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9611 -3.0322 0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3701 0.7524 -1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5979 2.1536 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5743 0.9891 0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3366 -0.4056 -0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8616 1.1711 -1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 22 1 0 0 0 0 4 29 1 0 0 0 0 5 29 1 0 0 0 0 6 29 1 0 0 0 0 7 19 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 31 2 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 22 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 28 1 0 0 0 0 18 35 1 0 0 0 0 19 25 2 0 0 0 0 20 26 1 0 0 0 0 20 36 1 0 0 0 0 21 27 2 0 0 0 0 21 37 1 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 23 29 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 30 31 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 M END > 11317727 > 1 > 1 25 95 103 64 33 30 70 73 27 94 98 74 123 114 117 49 7 60 10 47 15 77 110 17 87 85 112 69 75 48 115 91 21 19 35 46 120 3 51 109 128 93 34 31 76 101 118 80 12 83 90 8 106 65 59 88 44 53 99 62 20 58 56 36 2 113 42 125 24 96 79 129 9 23 28 26 84 55 45 107 105 40 57 39 127 124 116 11 108 22 97 63 72 41 100 32 14 4 6 102 52 119 92 67 16 111 38 5 37 29 104 13 126 68 122 18 121 50 43 61 89 81 86 78 66 71 54 82 > 38 1 -0.08 10 -0.57 11 -0.14 12 0.41 13 0.05 14 0.33 15 0.05 16 0.1 17 -0.14 18 -0.15 19 0.08 2 -0.33 20 -0.15 21 -0.15 22 0.19 23 -0.14 24 0.18 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 1.16 3 -0.19 30 0.34 31 0.66 32 0.28 35 0.15 36 0.15 37 0.15 4 -0.34 41 0.15 42 0.15 43 0.15 5 -0.34 6 -0.34 7 -0.36 8 -0.43 9 -0.57 > 9 > 6 1 10 acceptor 1 7 acceptor 1 9 acceptor 5 1 10 11 13 14 rings 6 15 20 21 23 26 27 rings 6 16 17 18 19 22 25 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00ACB1DF00000001 > 71.1725 > 30.455 > 10 15 18333449837306543906 10076449 9 15482670166076204459 10165383 225 18272368672175364951 10369192 42 18344144800311755782 106641 1 17748828522618167805 10904742 90 18131349713069975630 10930396 42 17458060470241878357 11315181 36 18202848751902629291 11408170 108 13623798402919198776 12013929 94 18272651282347800951 12522641 33 17775007886561346606 12664476 115 18343015592779428640 12741549 16 14201398283734400879 14251764 46 18410855455833201000 14344974 52 16917060101045941745 14849402 71 18261678194424799372 14933364 13 18410856564673274126 15183329 4 14764349332155587590 15347591 1 18048876300028093573 15461852 350 17203323442870240871 15510794 2 18343306963350272126 155225 1 18342175579387046048 15728490 51 18343863334452733863 1577012 14 18201993344562150214 15840311 113 18412267212274551806 15890870 6 18413670209900556102 18608769 82 18410855490282805202 19315958 150 18340774754492591207 19611394 137 17896894354762412610 2026 5 10737272550958470968 21033648 29 18269542988386562570 22224240 67 18186803569538170339 24771293 8 18341900654763105829 249057 3 9295279539519472225 306946 40 17676759896022632221 3092352 35 17346597456615397246 395649 100 18336261345518833631 4073 2 18334018293356006058 5758199 1 18413388739788875746 59682541 35 18259708904246843457 67123 10 18413107256432824303 9663363 56 17022619776597910853 9953998 17 18113620101478981795 > 614.56 37.09 2.33 0.89 16.33 1.2 0 -20.1 4.26 -1.81 -0.35 0.39 -0.02 1.3 > 1291.923 > 353.1 > 2 5 10 $$$$