5965751 -OEChem-04192410243D 37 39 0 0 0 0 0 0 0999 V2000 -5.7705 1.0711 1.6023 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6587 -0.6041 -0.4299 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0128 -0.6030 -0.0899 N 0 3 0 0 0 0 0 0 0 0 0 0 3.3358 -0.4269 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1977 0.3711 -0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9005 0.8391 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6978 1.6317 -0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0582 1.8666 -0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1400 -1.4799 0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4099 -1.9198 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2798 1.0198 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2267 0.1154 -0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5083 -1.2821 0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0768 -0.0364 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1720 0.3189 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6150 0.0787 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5160 0.6947 0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0420 -0.7592 -0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8817 0.4664 0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4076 -0.9875 -1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3274 -0.3746 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0536 2.4347 -1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4565 2.8545 -0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7554 -2.4676 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5066 -2.1129 1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3602 -2.0148 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9405 -2.6717 -0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4794 -0.2433 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7443 1.9829 -0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1335 -2.0989 1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1432 0.1133 0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 0.7041 1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1773 1.3529 1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3617 -1.2743 -1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7489 -1.6474 -1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6422 1.1153 1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1341 -0.4222 0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 36 1 0 0 0 0 2 21 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 12 15 2 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 M CHG 1 3 1 M END > 5965751 > 0.6 > 1 3 6 2 4 5 > 33 1 -0.53 10 0.49 11 -0.15 12 -0.18 13 -0.15 14 -0.15 15 -0.18 16 0.03 17 -0.15 18 -0.15 19 0.08 2 -0.53 20 -0.15 21 0.08 22 0.15 23 0.15 24 0.15 28 0.15 29 0.15 3 -0.21 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 37 0.45 4 0.36 5 0.39 7 -0.15 8 -0.15 9 -0.15 > 2 > 5 1 1 donor 1 2 donor 6 16 17 18 19 20 21 rings 6 3 4 5 6 7 8 rings 6 4 6 9 11 13 14 rings > 21 > 0 > 0 > 1 > 0 > 0 > 1 > 10 > 005B07B700000001 > 82.3935 > 25.406 > 10 15 15123497130425785322 10688039 33 17603863382290561812 10912923 1 18271809051021921653 10937287 8 17032491436194388548 11089746 13 17632570552833635809 11315181 36 18201718483708006753 12107183 9 17622451540853274483 12166972 35 18413107285759877472 12236239 1 18273496775326330532 12516196 113 18408038520065183188 12596602 18 17775281681882843322 12616971 3 18411421726070817877 12916748 109 15482675675754516074 13167372 99 18340772554851903961 13533116 47 18411418380718685786 13685833 64 17676209065316789667 13862211 1 18188202122954387090 13914758 101 18260542291628340165 1420 363 16950565471418267482 14251764 18 18341894112330136076 14341114 176 18187651292881502400 14341114 328 18202003226516578103 14386348 63 16732986422543585403 14573314 32 15936401217677260078 14849402 71 18199184160994005880 15788980 27 17748542649600259967 17844677 252 17240484706289541629 17857418 61 18412259549614993303 18927931 339 14418138439828273507 19489759 90 17132114645880740119 200 152 18410287017207111133 20028762 73 18341326730467195102 20511986 3 18272075089991620145 20645477 70 18113613469912359014 21033648 29 17241028994462375125 21033650 10 17415874385947145992 21065198 48 18272371936540212699 21267235 1 18261673676414037394 21623969 137 17894636945668755794 21641784 216 17458922435518294124 220451 1 18410578396394217630 22224240 67 18410004464905648930 2303208 19 16298111986083592721 23402539 116 17989485229780794893 23522609 53 18192459469946728084 23557571 272 15985117296396227904 23559900 14 14490480819582221871 23569943 247 18049726222248515474 26918003 58 18040438806330503049 300161 21 18060700568210909685 335352 9 18334579066947086870 345986 75 18264191536002436336 34797466 226 16128380427527556176 3633792 109 18336535033571306055 4073 2 17749956677314522954 42630746 31 18410575081054173886 465052 167 17676489432788199418 5104073 3 18338799025763156963 542803 24 18202847655694165633 5758199 1 18340485660375194712 59755656 215 15791446020134873993 67856867 119 18200027472878410409 7495541 125 17489582411125134560 9849439 229 16267171544680089481 > 415.45 16.15 1.58 1.02 8.98 0.02 0.11 1.25 2.9 -1.66 -0.06 1.11 -0.1 -1.62 > 918.543 > 224.4 > 2 5 10 $$$$