6044842 -OEChem-04252421113D 37 39 0 0 0 0 0 0 0999 V2000 5.6067 0.8272 -1.6813 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4289 -0.5709 0.5742 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0246 1.2683 0.0328 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.3217 -0.3888 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6726 -0.0261 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3969 0.6173 0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8130 1.9398 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1499 2.2386 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9581 -1.7391 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6284 -0.9980 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0209 0.3485 0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4153 1.6966 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9183 -2.7041 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2489 -2.3343 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9769 0.3926 -0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4109 0.1406 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3363 0.6083 -0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8049 -0.5585 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6935 0.3704 -0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1622 -0.7964 1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1064 -0.3319 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1172 2.7386 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5160 3.2561 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9335 -2.0724 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6759 -0.7638 -0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2564 0.1301 1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0406 1.1976 0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5168 2.7774 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7163 1.4454 -1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6276 -3.7468 -0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9910 -3.0899 -0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 0.6449 -1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0234 1.1577 -1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1046 -0.9575 1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4777 -1.3485 2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4748 0.9092 -1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9161 -0.5185 -0.2638 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 5 1 0 0 0 0 3 8 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 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 14 1 0 0 0 0 10 25 1 0 0 0 0 11 15 2 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 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 > 6044842 > 0.6 > 1 5 9 7 3 2 6 4 10 8 > 33 1 -0.53 10 -0.15 11 -0.18 12 0.49 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 25 0.15 26 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 5 0.36 6 0.03 7 -0.15 8 0.21 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 5 9 10 13 14 rings > 21 > 0 > 0 > 1 > 0 > 0 > 1 > 10 > 005C3CAA00000001 > 77.479 > 25.406 > 10366900 7 17346877814805340224 10411042 1 18124591145019448767 10595046 47 18334859450416522084 10616163 171 18412545422528010367 10912923 1 18186519908491255552 11045977 3 17917418848197588264 11315181 36 18334573564218313056 11796584 16 18272089366716645742 12107183 9 17758671149163054466 12236239 1 18040999539885581624 12390115 104 17772762580796377905 12616971 3 17676204663397336778 13167823 11 18333168371209918178 13583140 156 17560791122420984166 13760787 19 18335139782367527114 14386348 63 17203613691937531646 14528608 73 18187933919379044580 14910302 57 18269846311218401548 15042514 8 18410857690181734635 15250474 111 18261944202775929634 15788980 27 18334017181417463570 16752209 62 18340198678385643555 17834072 33 18333733537556283764 17844677 252 18272934959613891744 17857418 61 18261105275550895266 17870717 6 18131361803671432407 18681886 176 18412542146311332880 18927931 339 18271810150697326967 19489759 90 18202560657474064313 200 152 18040997366637346232 20511986 3 18114449124519181604 20645477 70 15574985140473841114 20871999 31 18410575119381565399 21033648 144 16878229787433996590 21033648 29 16343410727039471194 21033650 10 18193302727162070356 21054139 6 18260824926014352570 21065201 7 18201719518547211858 21267235 1 18338238266939680579 21728266 224 18411691097581917778 22646028 1 18260546736317740744 2297311 6 18130517408663665925 23175994 123 16702301273906192697 23402539 116 18411412908502933173 23557571 272 18131358513436371941 23559900 14 18200865257725689224 2838139 119 16734654283737932037 29717793 49 18334579015043521302 300161 21 18260263045175075488 3004659 81 18260540169080961394 335352 9 18341045303488472471 34797466 226 17845665858110467436 4214541 1 18411135835614506153 5104073 3 18272372022176023176 542803 24 17894352172468111888 559249 180 18336260167605245259 573450 72 18408315579825861922 602551 16 18201438107995302798 67856867 119 18335419136216534108 6823239 73 18130495423095688000 7495541 125 17846495980830821152 90127 26 15985108483550396576 9709674 26 18273219672732316271 > 415.45 14 2.23 1.02 13.67 0.56 0.09 0.35 1.74 -4.28 0.07 1.38 -0.04 -1.35 > 918.703 > 224.8 > 2 5 10 $$$$