22573361 -OEChem-04182423483D 45 48 0 1 0 0 0 0 0999 V2000 3.9981 1.6541 0.3326 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6282 2.5535 -0.5367 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0501 -0.8313 1.1852 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6554 0.3504 0.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4745 -0.4397 2.0723 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2539 -1.7051 -0.8539 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5747 -0.9152 1.0927 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0811 0.1611 0.1022 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4043 -2.2095 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5103 -0.4172 -1.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5418 -1.3195 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0396 1.5495 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5588 1.5756 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1886 2.4463 -0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 0.7292 0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5789 2.4705 -0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4743 0.7533 0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2217 1.6239 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4109 -0.0302 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0830 -0.8747 0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0410 -0.4939 -1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3851 -2.1827 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3430 -1.8020 -1.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0150 -2.6463 -0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4016 -2.4088 -1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0877 -0.8998 2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5674 1.1273 0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3682 -2.4207 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8287 -3.0869 0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1585 0.2738 -1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6476 -0.6541 -1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1183 -0.5548 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1805 -2.1938 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3403 0.1348 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0941 -0.4659 0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2935 3.1100 -1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4620 0.0599 1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1450 3.1543 -1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9530 0.0938 1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5237 0.1446 -2.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9086 -2.8521 1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0566 -2.1627 -2.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2505 -3.6647 -1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2596 0.5030 2.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9577 -1.0706 2.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 12 2 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 34 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 35 1 0 0 0 0 5 20 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 2 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 22573361 > 0.8 > 1 16 75 40 92 36 47 81 88 53 33 22 67 82 104 87 4 49 95 77 71 101 25 69 89 20 91 43 72 39 51 100 98 86 38 8 17 14 79 48 5 90 41 18 28 80 44 73 99 57 45 31 64 50 83 85 103 46 97 68 13 96 60 21 52 62 102 30 59 19 78 55 27 93 42 29 32 76 12 70 35 11 84 66 56 34 63 94 54 26 7 61 58 37 10 24 3 23 2 74 65 6 15 9 > 33 1 -0.2 11 0.27 12 0.54 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.1 19 0.1 2 -0.57 20 0.1 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.9 34 0.36 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 5 -0.9 7 0.27 8 0.3 > 6 > 9 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 1 5 cation 1 5 donor 6 13 14 15 16 17 18 rings 6 19 20 21 22 23 24 rings 7 3 6 7 8 9 10 11 rings > 24 > 0 > 3 > 0 > 0 > 0 > 1 > 2 > 0158713100000001 > 78.5526 > 45.671 > 10 15 13110962063276862863 10074138 170 16842774720304312257 10378564 45 11819271123530811664 10981352 41 18131349734782156607 11089746 13 8430327813591836544 11796584 16 18193270789769335404 11991303 11 17680147374719899333 12422481 6 17703797994017283479 12596602 18 14908178680998592238 12633257 1 16056880281837707501 12760667 363 18412543211041215995 13150687 139 18046652224909410892 13533116 47 18202005468489669440 13551218 46 18272654562753009055 13583140 156 16558177208006738104 13955234 65 18127410274872631760 14216079 64 18411138052735645655 14251740 57 18131639959065944574 14251751 18 18412544284366321654 14347332 77 18408603647830871653 14528608 73 12107787427648834611 14565420 104 17558256898886643120 14739800 52 9367068805000900972 14848178 5 18413670197163464382 14848178 96 8646769989075996982 15183329 4 18333733532960798851 15238133 3 9655281620060058774 15475509 35 17774717662018529930 15510800 12 18129098927343352198 17492 89 18341333297624528244 1768 124 18130786819325798919 17857418 61 18342458161990331455 17959699 21 7925919170489249124 1813 80 18334297578020344788 19301679 30 18342468049664313017 19377110 9 17060331963851441408 193927 3 18408609166668531753 1979834 28 17203337693091889166 20028762 73 18344145899523423846 20403669 9 18410859862480482175 20567600 234 12463570681973203075 20691028 202 8430058463888343951 21307412 95 18051132484591990676 21315763 87 17917705825148977490 21315764 119 16515674516656693423 21623969 137 17775280548127696662 21641784 216 15647044950477790149 21968339 14 15502669226002519782 22289505 5 11746937564974940242 22393880 68 17895180078817224365 2303208 19 17458914842031444603 23379529 103 18189905382050134123 23424784 1240 18129667392161453318 23522609 53 18122379897337848193 23559900 14 18188481506234746529 25122255 55 18409729551926777405 25222932 49 18336817616581403114 2748736 6 9799690368175046027 2838139 119 7853580084315775083 2916195 48 9655576314318371629 3004659 81 18259989279827951302 3089732 80 18411141333220481694 312425 54 17632582660467775939 314194 84 18270399519901463357 33382 64 18273218607754240192 3388396 114 16444500973027772924 3459 39 11023820669549223818 3472631 163 8214145153037233577 34797466 226 16443633518377393029 439807 62 18260551091098496535 44062 13 18263363590329244093 44317340 157 12107788501580835489 46194498 28 17458626786511007869 5104073 3 18059856125895570704 5718773 13 18263356985587648522 7808743 9 9871457708259534220 7918774 8 18260559943331847715 7970288 3 18337952406601095463 86090 222 17345493517340933694 960060 61 16515684450889421796 > 476.95 16.83 3.02 1.37 9.53 0.17 -0.05 -14.03 -1.41 -1.65 0.78 -1.01 -0.38 0.83 > 1027.63 > 265.1 > 2 5 10 $$$$