60188709 -OEChem-05092410463D 60 64 0 1 0 0 0 0 0999 V2000 -0.1648 -2.2960 -1.6476 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0184 2.9285 -1.5717 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6337 0.8198 -0.2673 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7698 -1.7114 -0.0873 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0756 2.1176 0.5539 N 0 0 3 0 0 0 0 0 0 0 0 0 -3.5378 -0.1895 -0.1842 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0840 -0.3796 -0.6332 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0007 1.2627 -0.1944 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5595 -0.8491 1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6559 -2.0588 1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1681 0.7231 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9275 -4.0524 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9067 -2.6155 -0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6985 1.9114 0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1574 -5.0243 -0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3561 -4.2767 1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1662 1.8014 -1.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1630 -5.6378 0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2280 0.5708 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6190 3.3121 1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7764 2.8711 0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1065 1.5439 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 2.6923 0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5350 1.3571 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3735 2.4628 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0741 0.0707 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7508 2.2822 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4515 -0.1100 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2898 0.9957 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1177 -0.5223 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1927 -0.7878 -0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0085 -0.4003 -1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9825 1.2930 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1469 -0.1907 1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5690 -1.1327 1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 -2.2610 1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2384 -2.9457 0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9239 -4.5040 -0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1086 -4.5532 -0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1479 -5.7008 -1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0818 -4.3479 2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4381 -3.5773 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6431 1.0555 -2.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2133 2.0963 -2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5506 -6.4597 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 -5.9478 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6134 -0.3051 -0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7114 3.2687 1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3640 4.2100 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2463 3.4154 2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1160 3.7955 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 3.4700 1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1185 3.2525 -2.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9966 3.4807 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4643 -0.8178 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3988 3.1466 -0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8044 -1.1353 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2059 -0.4755 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7345 -1.1042 -1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9155 -1.0050 0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 17 1 0 0 0 0 2 53 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 31 1 0 0 0 0 7 11 1 0 0 0 0 7 32 1 0 0 0 0 8 17 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 22 2 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 2 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 52 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 54 1 0 0 0 0 26 28 2 0 0 0 0 26 55 1 0 0 0 0 27 29 2 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 M END > 60188709 > 0.8 > 1 4 5 3 2 6 > 31 1 -0.57 10 0.3 11 -0.14 12 0.05 13 0.58 14 0.1 17 0.28 19 -0.15 2 -0.68 20 0.37 21 -0.15 23 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 0.28 4 -0.66 47 0.15 5 -0.84 51 0.15 52 0.15 53 0.4 54 0.15 55 0.15 56 0.15 57 0.15 7 0.44 8 0.37 > 6.8 > 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 cation 4 12 15 16 18 rings 5 4 6 7 9 10 rings 6 11 14 19 21 22 23 rings 6 24 25 26 27 28 29 rings 6 5 6 7 8 11 14 rings > 30 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396682500000001 > 112.4451 > 50.979 > 10050765 1 17979075982420715393 10462674 296 16761694960032051454 107951 10 17749387053482752347 10940486 97 18189058758249916300 11014199 57 17544759388100107242 11135609 187 18266730299656021405 11285246 1 17765392768876322687 11756154 67 17833560363342008635 12107183 9 17331421160101756195 12788726 201 18120920965587272059 13140716 1 18268442238821871809 13540713 5 17626939782627880737 13690498 29 17834414675855698422 138480 1 17546447782467055898 13941206 138 18408603638998246418 14251757 5 18266743665551437970 14659021 117 17831568044409262002 14725015 67 18342175622273103859 14790565 3 18339930324718644968 14844126 61 18192993948819965546 14866123 147 18340490091964390251 15042514 8 18049728713323518347 15439362 3 17975974255101027525 15927050 60 18270123392733964719 16628084 112 18265324178723824079 16719943 64 18411419505900117586 16728300 4 18040981939263247003 167882 2 18048588223633966621 17627616 140 17905616501665058902 17859628 97 18411135805581403187 19958102 18 18336254747398540924 20642791 35 17696768657256415687 20771845 165 17752763524547832381 20771845 38 18412272739365413763 20775438 99 16688748921527092903 20775530 9 17400075773898026066 21033648 29 18340473560719787497 21133410 171 17116293923800085850 21133410 52 15391745356232968492 21133665 82 18342462487940693118 21360443 120 18265618688862246701 23366157 5 17976828575471467101 23559900 14 18270955847580434216 23569943 247 14547360631474937132 3298306 158 18338511941823031407 3383291 50 18340199803651439435 340366 18 18187651327294606164 3737641 26 17113833336407147602 3882209 13 16976703303159971174 4015057 19 17202753933969528304 4058900 60 18265056838225287540 4073 2 18340204215727233152 4409770 3 18264203780901267055 44802255 64 17967808336733121348 4616759 239 17773034375037772520 5085150 59 18339626872494325746 5104073 3 18343303682834119624 5265222 85 18335707169085956276 5309563 4 16970270124781181902 5385378 56 18195534697185687513 559249 180 18408038494812415648 613672 6 17042867561706073538 70251023 43 17120280855191849182 9981440 41 18409732829171603283 > 589.82 11.03 6.61 1.16 19.87 11.15 0.13 -8.11 1.83 -3.85 -1.02 -1.26 0.01 0.67 > 1284.522 > 323.5 > 2 5 10 $$$$