3722003 -OEChem-04182413423D 58 62 0 0 0 0 0 0 0999 V2000 1.8507 -2.6930 -0.1876 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2255 -4.1899 1.2252 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2736 3.1724 -0.5638 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4710 -1.5167 0.7711 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0761 -2.2919 -1.5628 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7057 -3.6615 0.4713 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5714 1.1689 0.0827 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1594 0.9545 0.6773 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7015 -1.3188 0.8047 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3184 0.5116 -0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0626 2.1999 0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5254 -0.0765 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2696 1.6117 1.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9133 0.9265 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5194 -0.2224 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7719 2.0935 -0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5011 1.1975 0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2407 1.9279 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9800 -0.4378 0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8242 0.7090 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0552 3.0112 -0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3987 0.6528 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2172 0.5697 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4437 2.8704 -0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0235 1.6519 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8436 0.9371 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2343 -3.4680 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6838 -3.5846 -1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7310 -0.0563 -0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2896 2.1925 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8303 -4.3000 -0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7130 -4.6878 0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0996 0.2129 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6583 2.4616 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5633 1.4717 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6534 1.2554 -1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1952 -0.2740 -1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6365 2.6054 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3809 3.0303 0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2271 -0.8984 0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1789 -0.5180 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7814 2.4123 2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9394 0.8734 2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8090 1.9138 1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7432 -1.0580 1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 3.9727 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1098 -0.0774 -0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6918 -0.3709 0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0729 3.7122 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1043 1.5444 -0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5662 -3.1863 -2.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3850 -1.0424 -0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6109 2.9907 0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6975 -4.5181 -1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4300 -5.2392 1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8045 -0.5577 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0197 3.4429 0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6289 1.6815 -0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 2 32 1 0 0 0 0 3 16 2 0 0 0 0 4 19 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 15 1 0 0 0 0 9 45 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 17 22 2 3 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 22 26 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 28 2 0 0 0 0 28 31 1 0 0 0 0 28 51 1 0 0 0 0 29 33 1 0 0 0 0 29 52 1 0 0 0 0 30 34 2 0 0 0 0 30 53 1 0 0 0 0 31 32 2 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 35 2 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 M END > 3722003 > 1 > 1 11 10 21 16 19 14 15 18 9 5 12 2 7 13 17 6 20 22 3 4 8 > 50 1 1.5 10 0.37 11 0.37 12 0.37 13 0.37 14 0.11 15 0.21 16 0.47 17 -0.05 18 0.09 19 0.47 2 -0.08 20 0.09 21 -0.15 22 -0.18 23 -0.15 24 -0.15 25 -0.15 26 0.03 27 -0.02 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.11 33 -0.15 34 -0.15 35 -0.15 4 -0.57 44 0.15 45 0.42 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.65 7 -0.84 8 -0.84 9 -0.75 > 7.2 > 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 1 9 donor 5 2 27 28 31 32 rings 6 14 15 16 18 19 20 rings 6 18 20 21 23 24 25 rings 6 26 29 30 33 34 35 rings 6 7 8 10 11 12 13 rings > 35 > 0 > 0 > 0 > 1 > 0 > 1 > 3 > 0038CB1300000001 > 103.7581 > 60.943 > 10411042 1 17760365497014947898 1100329 8 18410006625069048450 11135609 187 18412262822781428609 11719270 70 18411978044399529385 11991303 11 18263645220061563887 12522641 33 18408040702720589087 13150687 139 18411146827089847190 1361 2 18409730617189488683 13692114 37 18129931369198631074 14117953 113 18410858733568676380 14190465 44 18197484333059910440 15131766 46 15721387472066337172 15183329 4 18411981347963343609 15264996 74 18129658746091612142 15400415 2 18410291402822647657 15439362 3 18411140208397511884 15444296 8 17412462811740739615 15483637 11 18266177434412437715 15484559 13 18339931423966217142 15927050 60 18341046415131446559 15968369 153 17553463075254805223 16728300 4 17101126929218809050 16993438 75 18117846714518776779 17138139 8 17844787348293403431 18365409 1 18339644567880956823 20028762 73 18129097810325034382 21360443 126 18409731802347560166 21583282 1 17822588174179053966 23576562 1 17972051494282410644 255183 451 17983581793333595630 27425 322 17458349701265023744 335352 9 18409173208630446820 3633792 109 18341055120829506913 38695281 34 18409452474828026161 4058900 60 18339368474424323689 4073 2 17895198848077314609 4098825 35 18334853867176172589 5265222 85 18339360889759979145 59520647 119 18337389452970086695 6057620 51 18342454830087922009 99344 41 18410572864877455253 > 689.56 19.26 5.78 1.04 28.22 8.43 0.06 -21.27 -2.9 -1 -0.08 0.03 0.37 -1.28 > 1488.392 > 377.3 > 2 5 10 $$$$