4501 -OEChem-04262416043D 44 48 0 0 0 0 0 0 0999 V2000 5.5142 -1.4125 0.1150 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1205 0.9086 -0.0955 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1283 1.6838 -0.1389 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7031 -1.0224 0.1066 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2704 -1.6256 0.1453 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6798 -0.3448 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3226 0.6631 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0749 -0.0301 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7080 0.2869 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4603 1.3369 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0352 -1.0792 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0088 -2.0056 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1220 1.9946 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1070 -0.9994 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4779 2.3233 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 1.7086 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4277 -0.5958 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7957 1.1941 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7734 0.7228 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3735 -1.5053 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1078 -2.8196 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1255 0.7648 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4144 -0.5862 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5854 -0.4512 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6017 2.2348 1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3213 -1.3445 -1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2517 -3.0608 0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5812 2.8203 -0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0671 -2.0610 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7522 3.3726 -0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1154 2.7490 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6206 2.2628 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6097 -2.5639 0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6554 -2.9476 -0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6583 -2.7810 1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5267 -3.7466 0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2015 -0.6914 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2051 -0.5315 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0064 1.4484 1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4011 2.9447 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7972 2.7678 1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3458 -1.6698 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7850 -2.1606 -1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3542 -0.4662 -1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 24 1 0 0 0 0 2 19 1 0 0 0 0 2 24 1 0 0 0 0 3 22 1 0 0 0 0 3 25 1 0 0 0 0 4 23 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 12 2 0 0 0 0 5 21 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 11 1 0 0 0 0 9 18 2 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 11 20 2 0 0 0 0 12 27 1 0 0 0 0 13 15 2 0 0 0 0 13 28 1 0 0 0 0 14 17 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 17 19 2 0 0 0 0 18 22 1 0 0 0 0 18 32 1 0 0 0 0 20 23 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M CHG 1 5 1 M END > 4501 > 0.6 > 1 2 > 28 1 -0.36 12 0.21 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 0.49 22 0.08 23 0.08 24 0.56 25 0.28 26 0.28 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.36 5 -0.21 6 0.36 > 2.6 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 2 17 19 24 rings 6 5 6 7 9 11 12 rings 6 6 7 8 10 13 15 rings 6 8 10 14 16 17 19 rings 6 9 11 18 20 22 23 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000119500000001 > 137.9596 > 45.905 > 10906281 52 18264226784666846646 11578080 2 16589973933420584943 12011746 2 18261388970477201663 12107183 9 17761209916826303305 12166972 35 18201156649908545401 12236239 1 18202283597644521680 12403260 363 18340206401248206821 12516196 113 18201998841761456280 12838862 33 18264751303548419328 13140716 1 18409172142228194288 13402501 40 18408603664952380774 13862211 1 18409163303554822434 14251764 18 18409730676933993096 14790565 3 18408609166658183644 14849402 71 18339931527062042369 15099037 51 18408886243730444206 15131766 46 15938674089391603182 15183329 4 18334010588226010640 15196674 1 18409730672697113032 1601671 61 18410011000917490800 1813 80 17022617598501249236 18681886 176 18341886432912708913 19591789 44 18408884074465978598 200 152 18130786771711289001 20028762 73 18272929448970858750 21033648 29 17917416653527056226 21130935 74 18343863295265427546 21236236 1 18411699885744141469 21267235 1 18409173233265983715 21279426 13 18337954476468825214 21421861 104 17896877647571746138 21682296 61 18341621364991202286 21709351 56 18408598163299994981 23402539 116 18343016692248358076 23522609 53 18191897606741442820 23559900 14 18265044915886528305 23569917 315 18409733971233185186 3004659 81 18259705597660089028 3178227 256 18335150825187628379 335352 9 18409449176736059796 34797466 226 16917074416425497468 34934 24 18410854317719978863 350125 39 18409167709948772453 3680242 22 18261389988896128218 38695281 34 18273215274733570455 4073 2 17968382363692126354 4214541 1 18410293618614205285 4325135 7 18343862230345302575 5104073 3 18408603681805404528 59755656 215 18408888412979572966 6138700 20 18336265657069321626 6328613 192 18261962950476669796 7226269 152 18060142007445540393 7495541 125 16845006952531468579 9996256 80 18412825815457539231 > 506.61 14.82 2.55 0.71 0.14 0.03 0.01 -0.44 0.49 -0.93 -0.18 -0.59 -0.04 -1 > 1157.76 > 265.7 > 2 5 10 $$$$