102090424 -OEChem-12061804023D 67 72 0 1 0 0 0 0 0999 V2000 3.3834 2.3447 -0.7561 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7784 1.7232 -1.5487 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9415 -2.5090 -1.0525 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3243 -1.3539 -2.1347 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5689 -0.7883 -1.3451 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0574 -0.8209 0.7747 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7903 0.2059 -0.0978 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5104 -0.5166 0.5343 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0639 0.9983 0.7015 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3062 0.1797 -0.2089 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4744 1.6608 0.1321 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9938 1.9427 -0.1478 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5172 -2.2262 0.2262 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3188 -0.0767 0.1642 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3960 1.1310 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4539 -1.5261 1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7156 -1.1974 -0.7716 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4494 1.4153 -1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0597 -2.3477 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9341 -1.1056 1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4396 -0.7419 2.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0973 1.4588 2.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6909 0.6193 0.4631 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1070 0.4615 1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0751 2.2700 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5360 2.0235 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3034 -0.7035 -1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8944 -0.0929 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6773 -1.0257 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4779 0.0169 -1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6833 -1.4193 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4498 -0.0140 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3795 -0.7273 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7220 1.9910 1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 3.0020 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1704 -3.0134 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1582 -1.7483 2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3786 -2.4815 0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8063 -1.3052 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4107 1.9285 -1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3040 1.1754 -2.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2739 -3.2962 -0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5377 -2.4094 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5650 -1.9998 1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1467 -0.6935 2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6339 -1.0713 2.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7197 0.2645 2.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2866 -1.3874 2.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 2.4444 2.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4361 0.7692 2.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1072 1.5684 2.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7924 0.7565 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0539 -0.3517 1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7905 1.3793 1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1701 0.5857 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6491 3.2623 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1421 2.7553 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7761 2.0925 -1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9888 -1.5559 -1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3233 -1.0878 -1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5868 0.0201 -2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6374 0.7823 -1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1859 -3.4191 -1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -2.2220 -2.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5290 -1.3713 1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2577 0.5841 -2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5139 -2.1039 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 18 1 0 0 0 0 2 12 1 0 0 0 0 2 62 1 0 0 0 0 3 13 1 0 0 0 0 3 63 1 0 0 0 0 4 17 1 0 0 0 0 4 64 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 22 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 19 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 14 23 1 0 0 0 0 14 27 1 0 0 0 0 15 25 2 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 26 1 0 0 0 0 23 28 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 M END > 102090424 > 0.8 > 1 > 27 1 -0.56 11 0.28 12 0.28 13 0.28 14 0.14 15 -0.28 17 0.28 18 0.28 2 -0.68 23 0.18 25 -0.29 26 0.14 28 -0.18 29 -0.15 3 -0.68 30 -0.01 31 -0.01 4 -0.68 5 -0.28 56 0.15 62 0.4 63 0.4 64 0.4 65 0.15 66 0.15 67 0.15 9 0.14 > 3 > 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 5 1 7 10 11 18 rings 5 14 15 23 25 26 rings 5 5 28 29 30 31 rings 6 6 7 10 13 17 19 rings 6 6 7 8 9 11 12 rings 6 8 9 14 15 16 20 rings > 31 > 11 > 0 > 0 > 0 > 0 > 1 > 1 > 0615C6B800000001 > 143.3814 > 71.306 > 10693767 8 18340757213666696063 11578080 2 12902415532536715484 11961588 58 16878240735168503142 11963148 33 18337944709872651131 12236239 1 18201721747640630121 12422481 6 11240004438637880011 12596602 18 16630808815923356643 12788726 201 17417826019112744505 13150687 139 18196388107630729428 13224815 77 18201719514210079202 13533116 47 18341334469591372389 13583140 156 15625658289924244129 1361 2 18341896289942449967 13782708 43 17489586736389752095 13944108 23 15590170181480010605 14347332 77 18341330003331747725 14931854 50 18260840263168084254 15001296 14 18271239538195156735 15082195 135 17822871886644061844 15142383 8 14692580888206080067 15183329 4 18259983756574127973 15196674 1 18336828589404848553 15537594 2 17988638632003419415 16945 1 18189355493577316248 17349148 13 18410016502733732337 17492 54 17968395493449179190 17492 89 18198625423791272966 18681886 176 18341609305292084890 19319366 153 18411971477490317286 20028762 73 18271523109137675742 20645477 70 18335139808264074236 20691752 17 17241334555631525104 20775438 99 18054485157628417623 21267235 1 18410863148161930179 21285901 2 18040432157546984508 221357 26 18409728456889679141 22149856 69 18270695237791542747 22393880 68 18041271055186729869 23516275 137 16629148566108548767 23522609 53 17986420917182707329 23559900 14 18262234529938095801 23569914 152 17472953144628796439 24771750 20 17610635484949355765 27425 322 15865198086187863012 2838139 119 14201391677947779951 3004659 81 18261108564926014776 4280585 95 17619356407628087110 4340502 62 17417801873228397754 46194498 28 17967249836044221237 463206 1 18059850722689639959 465052 167 15410896262432238174 484989 97 18262531397450497674 5104073 3 18271804554006514873 59755656 215 18260265274162790879 6669772 16 17771612718523120784 70251023 43 17916881110171835430 7495541 125 17632853140106389753 9709674 26 18335710424575655730 > 608.62 13.05 2.48 1.57 14.32 0.15 -0.19 -4.12 3.98 -1.37 0.27 -0.71 -0.16 -0.02 > 1344.396 > 319.5 > 2 5 10 $$$$