69002997 -OEChem-04242414383D 48 51 0 0 0 0 0 0 0999 V2000 2.5894 2.5776 -1.7313 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5491 3.4736 0.0248 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3402 2.4727 1.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5893 -3.6330 -0.3336 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2710 -1.5327 0.7169 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0132 -1.0299 0.3903 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5260 -4.2897 -0.0767 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2292 3.6854 -0.5965 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6923 -3.2785 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9935 -1.9113 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 -1.4242 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5971 -2.6903 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3362 -0.3899 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8410 -0.2754 0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5749 -4.9650 -0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7399 -5.3466 -0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 -0.5463 0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2442 0.7411 -0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4290 0.5350 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8246 0.1743 1.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0002 1.7951 -0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3300 1.5590 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4219 0.4281 0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2412 1.7155 -0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9836 2.2448 0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 1.4344 1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3681 2.5765 0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5799 2.0434 -2.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5471 3.8568 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5947 -3.0168 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9184 -2.2476 1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4620 -5.5076 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1598 -6.3311 -0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5117 -1.4179 1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4062 0.8726 -1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6878 0.1364 -1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1528 -0.4488 2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2595 0.2843 1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1052 2.5657 -1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1534 1.7173 1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3741 2.7991 -3.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 1.8783 -2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 1.1474 -3.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1369 3.9314 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4222 3.1999 0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8869 4.8596 0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4716 3.8510 -1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9369 4.4131 -0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 28 1 0 0 0 0 2 25 1 0 0 0 0 2 29 1 0 0 0 0 3 27 2 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 31 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 27 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 30 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 23 1 0 0 0 0 17 34 1 0 0 0 0 18 24 2 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 26 2 0 0 0 0 20 37 1 0 0 0 0 21 25 2 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 27 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 26 40 1 0 0 0 0 28 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 M END > 69002997 > 0.8 > 2 50 37 1 65 93 63 12 69 61 21 97 95 55 85 22 77 10 28 23 40 11 67 42 33 59 96 7 20 31 5 46 6 100 16 19 3 90 75 81 98 71 47 15 30 17 92 68 32 87 26 54 35 58 79 49 66 39 4 25 82 57 83 102 34 48 13 38 91 27 29 88 53 36 45 64 80 24 62 44 43 86 73 9 52 101 60 74 94 56 84 103 18 76 8 99 51 14 41 70 78 89 72 > 42 1 -0.36 10 0.58 11 0.14 12 -0.18 13 0.03 14 0.1 15 -0.3 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.09 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 0.54 28 0.28 29 0.28 3 -0.57 30 0.15 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.33 40 0.15 47 0.37 48 0.37 5 -0.55 6 -0.62 7 -0.57 8 -0.8 9 0.1 > 6 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 8 donor 3 4 7 9 cation 3 5 6 10 cation 5 4 7 9 15 16 rings 6 13 17 18 22 23 24 rings 6 14 19 20 21 25 26 rings 6 4 6 9 10 11 12 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 041CE6F500000002 > 117.3212 > 55.978 > 10411042 1 17259342172588782139 10483366 6 17975441052497027774 10937287 8 18412824707007680939 11059845 2 18053348211645406800 11477941 20 16975052991903695396 12107183 9 18336809963007243466 12173636 292 18267865154263435463 12422481 6 17894901893622217816 12633257 1 16009031734535646264 12788726 201 17614014305165191438 12925494 130 18046627794692850933 13590594 115 17115239061912444635 138480 1 17835238943787255058 13944108 23 17903083235454418820 13955234 65 18194970630440490699 13965767 371 18187634808960583164 14150022 121 17402032896649760688 14251764 75 18342179959963908361 14294032 229 18197787806684738995 14363568 33 18121220874885091134 14790565 3 18412262878357040153 15420108 30 18335688490858169944 15439362 3 18341896282143149774 15840311 113 17905333928079651497 16988056 13 17834110844867329901 18785283 64 18194118517260611243 19319366 153 18201149967229361833 1979834 28 18261682458931438165 20238998 120 17619066127635668202 21033648 144 18113606885838219117 21033648 29 18342444968183355176 21049683 271 17904777574203954086 21133410 127 18041846099531759228 21133410 90 17187542383972847167 21365058 113 17481157699947166351 22149856 69 18267326283030442641 23559900 14 18049725118720591907 3493558 16 17550666617658330609 376196 1 18335980883294003651 5219985 13 18412826919021307369 6058803 2 17900244601958923032 6287921 2 18264776467408424551 6523845 18 17981083874180541515 653340 110 17835793471774221288 6700243 42 16901909046049214678 7064713 232 18336259145524484420 7808743 9 18195523925180739160 9849439 229 18342166804178147001 9981440 41 18409452518146854259 > 554.29 11.27 7.06 1.33 4.56 8.42 -0.56 -19.65 3.82 -0.34 -1.38 -0.84 -0.95 -0.2 > 1225.914 > 297.7 > 2 5 10 $$$$