6407164 -OEChem-05132409563D 59 62 0 0 0 0 0 0 0999 V2000 -5.1161 -2.2643 0.8234 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1009 -3.0832 0.1273 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0488 -2.9312 1.5589 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5397 -1.0440 -0.2250 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9416 -1.1834 1.8912 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -0.1290 -1.2505 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 1.6893 -0.2655 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1173 0.2273 -1.0801 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2797 -2.7887 0.6384 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3798 -1.1904 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4877 0.1566 -1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0527 -0.8197 -1.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0972 -0.7023 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1571 0.6633 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9023 1.8434 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4401 2.2108 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1606 0.5273 -2.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4431 0.0391 -2.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4094 1.3660 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4274 -1.3233 -1.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9206 2.6625 0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7516 3.3940 0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1267 -0.1721 2.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2416 -0.6277 1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6006 3.8357 1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2670 4.2007 1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9359 0.8977 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1894 1.4989 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8397 -0.4958 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2370 -0.6776 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3377 0.7127 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9880 -1.2819 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4345 -1.4973 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3757 -3.7133 0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5660 -0.9808 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6990 1.1957 -2.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9514 0.3376 -3.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3997 -2.3721 -2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1483 -1.1659 -1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8473 -0.7798 -2.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9723 2.4130 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7747 3.7158 0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1893 -0.6110 2.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9121 0.6873 1.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6728 0.1744 3.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7723 -0.2103 2.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0946 0.1768 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8846 -1.4138 1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9775 2.6834 -0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3918 4.4647 1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0206 5.1130 1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2832 2.5813 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8986 -1.0246 -0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3009 1.2030 0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8675 -2.3593 -0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3781 -3.0894 0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1592 -3.5286 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7797 -3.5737 1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9923 -4.7307 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 4 33 2 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 14 2 0 0 0 0 7 19 1 0 0 0 0 7 27 1 0 0 0 0 7 49 1 0 0 0 0 8 19 2 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 56 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 16 19 1 0 0 0 0 16 22 2 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 21 41 1 0 0 0 0 22 26 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 31 1 0 0 0 0 28 52 1 0 0 0 0 29 32 2 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > 6407164 > 1 > 10 32 26 21 30 35 29 13 34 24 20 19 31 27 17 25 36 5 14 3 23 11 28 18 4 33 9 1 12 6 15 16 7 22 8 2 > 44 1 1.45 10 -0.01 12 -0.14 13 -0.15 14 0.31 17 -0.15 18 -0.15 19 0.41 2 -0.65 20 0.14 21 -0.15 22 -0.15 23 0.36 24 0.36 25 -0.15 26 -0.15 27 0.1 28 -0.15 29 -0.15 3 -0.65 30 0.09 31 -0.15 32 -0.15 33 0.54 34 0.3 35 0.15 36 0.15 37 0.15 4 -0.57 41 0.15 42 0.15 49 0.4 5 -0.85 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.37 6 -0.31 7 -0.6 8 -0.31 9 -0.73 > 7 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 1 9 donor 3 7 8 19 cation 6 10 11 12 13 17 18 rings 6 15 16 21 22 25 26 rings 6 27 28 29 30 31 32 rings 6 6 8 14 15 16 19 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0061C3FC0000000A > 117.3365 > 55.868 > 10280341 67 8429724174268896430 10369192 42 9151178683855211983 10411042 1 18201429307249046221 11456790 92 18198925733401623505 117089 54 18197501715315283878 12107183 9 18129678499342084521 12166972 35 18259981587652963716 12342043 65 17898291864897182219 12422481 6 17060074626554063093 12539747 164 18117561721916020132 12655364 131 17774734065132305303 12758862 11 18114446891057658493 12760667 363 18412260644895028877 13383668 90 16226042245641489454 13673619 4 18041560338471981085 13782708 43 17968088789264833203 15064986 266 18187647976919382860 15183329 4 12612749129563797022 15629462 23 18411136914131592625 19246450 95 17987813929969039371 19301679 30 18202010893059699198 19319366 153 17907863156419803732 21033650 10 15792284883230538292 21639891 77 17774713161378763576 23522609 53 17844269512038896265 23559900 14 17896589773499894261 23569943 247 18343292652646056647 25025965 108 17986648421363344174 25269216 80 15285363929421195923 2747138 104 18343299276233842866 3383291 50 18409162225703284514 4258327 124 9007048067713386592 42767 28 17749381543092764370 4461854 278 17917991681836895342 44880568 143 16732977622741497364 4756326 101 14332853613512984529 5104073 3 18131346376877412408 513202 73 18272088266661491148 5372103 7 11887408928466973915 5470011 282 17603872208996636846 54728670 133 18058733477564411553 58083652 198 18201148940336720965 6009941 240 18261948553677663781 6703917 75 16678956735237184917 9896288 288 18057606456501292400 999808 66 18187366540623530263 > 661.04 22.49 4.25 1.82 32.93 2.14 0.01 -26.41 4.35 1.72 2.38 -4.55 -0.32 -0.6 > 1428.466 > 365.4 > 2 5 10 $$$$