3620040 -OEChem-05231310403D 43 47 0 0 0 0 0 0 0999 V2000 -5.6682 1.2028 1.5760 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2691 2.1148 -0.5723 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3904 0.2067 1.9527 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4769 -1.8777 -0.3484 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8738 0.6041 -0.3087 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4933 2.7075 -0.1308 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4183 -0.5465 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6723 0.1523 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8801 -1.9983 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8966 -0.6163 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3450 -2.5963 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2681 0.1268 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7166 0.9702 0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5293 0.2952 0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0599 1.4909 -0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0262 0.6860 -1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2348 1.3654 -1.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0424 -2.7787 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1084 0.1037 0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3608 -3.9691 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6485 1.9289 0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9979 -4.1497 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7946 -4.7453 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0976 1.3148 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6646 1.5827 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6991 1.7260 -1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 2.2811 0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8942 2.4181 -1.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2719 1.1984 0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2777 -0.1087 1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3609 0.5751 -2.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5091 1.7767 -2.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 -2.3416 0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2910 -4.4597 -0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7961 2.9132 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5966 1.3798 0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8977 -4.7498 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7507 -5.8144 -0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5186 0.4395 -1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2636 1.2991 1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2685 1.5247 -2.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3596 2.5241 1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4179 2.7692 -2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 15 1 0 0 0 0 2 21 1 0 0 0 0 3 19 2 0 0 0 0 4 7 2 0 0 0 0 4 11 1 0 0 0 0 5 19 1 0 0 0 0 5 24 1 0 0 0 0 5 39 1 0 0 0 0 6 27 2 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 14 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 2 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 11 20 2 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 22 1 0 0 0 0 18 33 1 0 0 0 0 20 23 1 0 0 0 0 20 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 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 40 1 0 0 0 0 26 28 2 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 M END > 3620040 > 0.8 > 4 9 2 11 8 7 12 5 3 10 1 6 > 39 1 -0.36 10 0.09 11 0.31 12 -0.15 13 0.08 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 0.54 2 -0.36 20 -0.15 21 0.56 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 -0.15 27 0.16 28 0.16 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 37 0.15 38 0.15 39 0.37 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.55 6 -0.62 7 0.31 > 4.6 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 5 1 2 13 15 21 rings 6 4 7 9 10 11 12 rings 6 6 24 25 26 27 28 rings 6 8 13 14 15 16 17 rings 6 9 11 18 20 22 23 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00373CC800000004 > 99.1566 > 56.011 > 10 15 17385445440224360485 10165383 225 18411704309070151361 10369192 42 18334303101369295629 10411042 1 17475233505327009886 105312 117 18340206409721869670 10675989 125 18343025450462056560 10721379 63 18127421046845262582 11796584 16 13686284760562705293 11823591 26 18411132554280655912 12107183 9 18262502768305362626 12293681 160 17918279765970883800 12390115 104 18341899640169310867 12422481 6 17458616805360225276 12788726 201 17979335783926995854 12895836 83 18337110184815015664 12895837 130 17826241975994374964 13540713 5 18268689710622589215 13631057 29 18199457948290051215 13911987 19 18410002256781386053 13955234 65 18192152598854425507 14251764 75 18409731794026670036 14294032 229 18265625470436376035 14790565 3 18411136973918230024 15131766 46 18270950277245169477 15183329 4 15482680060726773185 15297060 5 18341334474308612376 15439362 3 18411419489036571270 15927050 60 18342176695541220102 16126227 98 18266465493099122860 16993427 108 10663551318360122716 17913733 40 18339092531312528699 17980427 23 17458911551717321711 1813 80 17268630902749546839 18785283 64 18263922129288091374 19315958 150 18337684023586160107 19319366 153 18272082756186685031 19784866 34 18413668015188079129 1979834 28 18114190696178947237 20505436 4 17917994962948198471 20554085 129 17917414446436163970 20691028 202 18267585882700575112 21033648 29 18268987755999534792 21120745 212 17397277503798894094 21365058 113 17622738517815752767 21424621 283 18272372001144700664 21756936 100 18270396212665563908 22311459 1 18123189004883682990 23559900 14 18045504110708850267 23569914 152 10782481376984562849 23929065 36 17696730526874839754 24771750 20 18339372889814806526 249999 5 18337393725470574610 283562 15 18123458643051832327 3178227 256 18264490577306145210 3411729 13 18260830358488105355 38570 142 17988653977631378265 38695281 34 18408887356058298310 4058900 60 18339652148191960865 5219985 13 18335703875067118500 5252454 2 18341602724800936853 5385378 56 18409733919739946176 57527293 21 17894623739187542059 57724786 102 18194684761807116497 6034566 193 18335699494052679535 77188 2 17546447778336060758 7808743 9 18335980981961946428 > 543.68 15 4.95 1.32 3.64 7.65 -0.04 -22.61 0.38 -4.3 -0.75 0.14 -0.8 -0.53 > 1235.517 > 281.2 > 2 5 10 $$$$