54697694 -OEChem-05122401123D 62 65 0 1 0 0 0 0 0999 V2000 1.1178 -2.8368 0.9240 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6233 1.7126 -0.4206 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 1.3225 0.4005 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4709 0.5894 1.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4831 0.3313 -0.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5401 -1.4521 -0.1579 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.4316 -0.0748 0.1158 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9815 -1.0447 -0.2360 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 1.4065 -1.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2397 1.9583 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0480 -0.9653 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1396 3.0768 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2311 -2.0018 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 0.6052 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2835 -0.5173 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8094 -1.7401 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0676 3.6041 0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3296 -0.9858 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2487 -1.9376 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0718 0.2529 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4045 -1.2310 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1438 -0.2539 0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7908 -3.2788 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5133 0.8321 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9410 4.7394 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0080 -3.3665 -0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9429 -2.5017 -0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5204 -2.2329 0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1361 -3.5262 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4137 2.1148 0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6776 0.4420 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4785 3.0076 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7424 1.3346 -0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6429 2.6174 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9106 1.0564 -1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7149 2.2223 -1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6134 2.3494 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8608 1.1785 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7400 2.7028 -1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5203 3.8959 -0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4754 3.9615 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7080 2.7941 1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -0.4788 -0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5816 -1.8315 -0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1996 -4.1204 0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5694 4.4074 -0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3303 5.5803 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5972 5.1005 0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3272 -4.0263 0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9517 -3.5730 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -3.6323 -1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8135 -3.1176 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0934 -2.5675 1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4326 -1.6805 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9907 -2.6889 -0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5489 -4.5185 0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5373 2.4463 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7809 -0.5329 -1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6378 -3.2441 1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4039 4.0044 0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6460 1.0342 -1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4718 3.3125 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 59 1 0 0 0 0 2 14 2 0 0 0 0 3 20 2 0 0 0 0 4 22 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 28 1 0 0 0 0 7 20 1 0 0 0 0 7 24 1 0 0 0 0 8 18 1 0 0 0 0 8 22 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 21 2 0 0 0 0 12 17 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 23 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 17 25 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 26 1 0 0 0 0 21 27 1 0 0 0 0 21 43 1 0 0 0 0 23 29 1 0 0 0 0 23 45 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 56 1 0 0 0 0 30 32 1 0 0 0 0 30 57 1 0 0 0 0 31 33 2 0 0 0 0 31 58 1 0 0 0 0 32 34 2 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 54697694 > 1 > 1 64 20 7 61 22 48 46 12 58 45 33 9 32 28 44 10 2 30 29 55 23 67 70 69 50 63 13 65 54 19 16 27 38 53 62 66 15 39 71 49 14 25 52 37 24 42 5 40 72 36 59 47 6 51 34 57 56 4 35 43 17 21 68 60 31 26 11 18 3 41 8 > 41 1 -0.53 11 0.12 13 0.03 14 0.62 15 0.03 16 0.05 18 0.12 19 -0.04 2 -0.57 20 0.62 21 -0.15 22 0.62 23 -0.15 24 0.12 26 0.14 27 -0.15 28 0.37 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.57 43 0.15 44 0.37 45 0.15 5 -0.48 55 0.15 56 0.15 57 0.15 58 0.15 59 0.45 6 -0.49 60 0.15 61 0.15 62 0.15 7 -0.16 8 -0.54 9 0.3 > 8 > 10 1 1 donor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 8 donor 5 6 7 18 19 20 rings 6 11 13 21 23 27 29 rings 6 24 30 31 32 33 34 rings 6 5 11 13 14 15 16 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 03429EDE00000001 > 123.0987 > 50.807 > 10050765 1 18410574015259082851 10411042 1 17904199223283909426 10554248 39 18270955748473537039 10595046 47 18340205292656306895 10835480 77 18409445916450109141 10906281 52 17677060173891715844 11007060 377 18333737910307914355 11135609 127 18412820283587043836 11135609 187 18339644568113097648 12013929 29 18200035023858730369 12107183 9 18265895744391696835 12236239 1 18341050718271614171 13073987 5 18408890667557574879 13248334 5 18337671924421304138 13726171 33 17845955016060529817 14117953 113 18126850400242440686 14118638 360 18339078302160008927 14347424 109 18336542725340651092 14790565 3 18267307530596429513 15001296 14 18335699403742594682 15183329 4 18338518522024034947 15276724 80 18336543807382922501 15347591 1 18411136956701814267 15400415 2 18408605876544520847 15439362 3 18409449215823476594 1577012 14 18413671297308276837 15840311 113 18261116232097084645 16994733 274 18261389013796666336 19053607 189 18267857458336338064 20511986 3 18271803553511132260 20554085 129 17987228019368730952 21033648 144 18334003996263783645 21033648 29 17458632232803695658 21298829 104 18336266833532113140 22311459 1 18193557761877410802 23559900 14 18341043047660406011 24771293 8 18188488111768049268 249057 25 17845097272431817656 249057 3 18337392625874544287 255183 451 17695352473876305294 3004659 81 18339358552654386955 335352 9 18339080372107587463 3411729 13 18335134337366977680 3918712 181 18270959184991861816 4017518 198 17417245420875856991 4073 2 18261395593295777267 4144715 1 18260559956375355971 5104073 3 18113900463747998443 5265222 85 18343302600375428479 6328613 192 18411982438662808385 6898599 12 18342175622131088599 99344 41 18338515348159747932 > 656.3 23.05 5.18 0.85 9.95 2.06 -0.02 21.66 1.97 -9.23 -0.38 0.04 0.02 0.04 > 1419.235 > 358.1 > 2 5 10 $$$$