5741967 -OEChem-05231323283D 59 64 0 1 0 0 0 0 0999 V2000 -5.1757 -2.7866 -0.0367 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5703 -1.5334 1.6453 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0590 -0.8073 0.2231 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8113 -3.0479 0.0911 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5835 -0.7366 -0.1091 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5843 -1.6407 -0.3787 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4108 -2.9625 -0.2277 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0539 0.2036 -0.4637 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9867 -0.3933 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6603 1.5059 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0753 -0.5079 1.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2530 -0.7090 -1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1687 1.1370 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5820 -0.8685 1.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7592 -1.0695 -1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2340 1.0174 1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4107 0.8175 -1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8233 -1.1860 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1287 -2.0376 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3116 -2.1286 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3342 -1.0497 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 -3.2392 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8225 -0.9182 -0.4992 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5238 0.5287 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2385 1.0618 -0.7363 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9313 -1.5248 0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9739 2.4962 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5098 3.5445 -1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1965 2.7603 0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2668 4.8637 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9536 4.0795 1.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4888 5.1312 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7772 2.5924 -0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4869 -0.8496 2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7913 -1.1929 -1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7423 1.5046 -1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6181 1.6433 0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0414 -0.4060 2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4810 -1.9510 1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6669 -2.1606 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3473 -0.7520 -2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2938 1.2904 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7174 1.5130 2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0215 1.1694 -2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4736 1.0870 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8935 -0.9520 0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7311 -2.2760 0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9238 0.0277 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7594 -4.2675 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1340 -0.9191 -1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0813 -3.6595 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3972 0.5681 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3802 1.1711 -0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3823 1.0507 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1195 3.3490 -1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7786 1.9584 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6841 5.6826 -1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 4.2880 2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3003 6.1583 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 19 2 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 23 1 0 0 0 0 7 22 1 0 0 0 0 7 51 1 0 0 0 0 8 21 2 0 0 0 0 8 25 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 55 1 0 0 0 0 29 31 2 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > 5741967 > 1 > 1 8 2 7 5 4 3 9 6 > 30 1 -0.34 19 0.62 2 -0.34 20 0.03 21 0.49 22 -0.05 23 0.37 25 0.39 26 1.02 27 -0.14 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 4 -0.57 48 0.37 49 0.15 5 -0.73 51 0.4 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.42 7 -0.5 8 -0.7 9 0.3 > 7 > 11 1 4 acceptor 1 5 donor 1 7 donor 3 6 8 21 cation 5 6 7 20 21 22 rings 6 10 11 12 16 17 18 rings 6 27 28 29 30 31 32 rings 6 6 8 21 23 24 25 rings 6 9 10 11 13 14 16 rings 6 9 10 12 13 15 17 rings 6 9 11 12 14 15 18 rings > 32 > 0 > 2 > 0 > 0 > 0 > 1 > 7 > 00579D8F00000001 > 103.4088 > 68.478 > 10006869 2 18267015064825217303 102385 1 17906454329816048799 10439779 11 17617928137364356122 10670039 82 18410302389359196516 10937287 8 17907012872489127933 1100329 8 18194404626685979359 11059048 146 17910962340074009056 11059845 2 17759495809107286770 11578080 2 13756147713103279723 12107183 9 17757256090931694426 12166972 35 17749671886775761422 12596602 18 17240481446504263554 12788726 201 18334861631864263280 12925494 130 18049997792634047128 12978246 48 18265333911193127944 13140716 1 18191865836730606330 13402501 40 18343581871294950738 13560911 43 18335416920160985992 138480 1 16177914113485145012 13965767 371 17537154744822950124 14363568 33 17616268308397105432 14394314 77 18338523066015746129 14725015 67 18339066159986497360 14937079 2 18194402415310630343 14955137 171 18191879031408119035 15131766 46 15625075724776054952 15274700 259 17751337532104644893 15439362 3 17403172604522083220 15961568 22 18124309669726090516 16067689 391 16626033435577051188 17974551 9 14063177297646735404 19611394 137 17971205956829336699 21033650 10 18190765080274347902 21796203 349 17829648211186765841 22122407 14 15502669178072240062 221357 26 18272375269804229630 22393880 68 18269275652115343804 23558518 356 18046065965102635379 23845131 108 17761216510271755617 24771293 8 17986101040211637265 24771750 20 17397830562753902093 25019877 29 16916513678475583135 283562 15 18336548218656674027 350125 39 18338518538898254374 392239 28 18410863157057696737 4144715 1 18121224173526184010 46194498 28 17917444129208497140 469060 322 18339093626418685913 5048184 11 18050851018321739092 508706 21 18268708316625981380 6004065 56 18268706298519106775 6371009 1 17472395678641976173 653340 110 18340205176576041320 9961470 85 17763445237341389192 9981440 41 18121212083065833513 > 610.93 12.74 5.61 1.15 8.36 6.54 0.16 -3.4 0.73 -8.07 0.27 0.81 0.34 0.61 > 1360.018 > 326.6 > 2 5 10 $$$$