4304183 -OEChem-04182414123D 44 47 0 1 0 0 0 0 0999 V2000 1.0613 -2.5413 0.3165 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8350 2.4908 0.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4063 2.3960 -1.7482 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7763 -0.5814 0.6327 N 0 0 3 0 0 0 0 0 0 0 0 0 0.1731 2.1135 0.4926 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4431 -0.3402 1.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5287 -1.3758 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7304 0.4407 1.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0087 -1.0660 -0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5879 -0.2228 0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5261 -0.2307 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9940 1.0270 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4634 -1.3834 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8264 -1.6547 -1.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9634 0.0430 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8922 -1.1058 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3585 0.2048 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4293 1.3352 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1963 -1.3946 -1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7638 -0.5442 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7869 -2.1726 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7186 0.4532 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 -1.9228 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6067 -0.6116 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4727 2.7260 -0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2823 3.9176 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8024 0.2171 2.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6630 -1.3040 2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4115 -2.4414 -0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1358 -1.1935 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5045 1.4580 1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2811 0.5168 2.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3965 -2.3186 -2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4182 0.7087 1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8198 -1.8534 -2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8296 -0.3371 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2854 2.6472 1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4495 -3.2045 -0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1056 1.4671 -0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8334 -2.7513 -0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6613 -0.4182 -0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1915 3.9780 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6884 4.8244 -0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 3.8403 0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 18 2 0 0 0 0 3 25 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 5 37 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 14 19 1 0 0 0 0 14 33 1 0 0 0 0 15 20 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > 4304183 > 0.8 > 1 7 5 4 10 6 3 2 9 13 8 14 11 12 > 35 1 -0.57 10 -0.14 11 0.11 12 0.12 13 0.47 14 -0.15 15 -0.15 16 0.09 17 0.09 18 0.47 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.57 26 0.06 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 5 -0.54 6 0.37 7 0.51 8 0.14 9 -0.14 > 3.8 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 6 11 12 13 16 17 18 rings 6 16 17 21 22 23 24 rings 6 4 6 7 8 9 10 rings 6 9 10 14 15 19 20 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0041AD3700000001 > 102.3732 > 45.716 > 11421498 54 12540957591801830061 11578080 2 17773570794150199961 12166972 35 18200310048099413137 12236239 1 17989490731660365787 12467345 10 17988641934585206951 12553582 1 18336537253120137283 12788726 201 18261667061003709816 13009979 54 18059863900123596467 13140716 1 18119249713056611938 13692114 37 17764568942636585593 13911987 19 17968955178890293630 14347332 77 18194965141535907974 15081414 286 18263645224420392917 15183329 4 18413385419789491263 15439362 3 18121214548498984461 17349148 13 17775291572733862411 17357779 13 18187081749905440052 1813 80 18339941345340489068 18222031 100 18272651229953521194 18335252 114 18338221731890435573 18681886 176 17775279504287366922 200 152 18202565090107297211 20028762 73 18131631158625941766 20511986 3 17988632021436599835 20612939 158 18410293652667793806 21033648 29 17385992997109367247 21236236 1 18264211322747956616 21267235 1 18342747325148750355 21285901 2 18261107452582304590 21641784 216 17969237671895391524 221357 26 18334564755609615597 23175994 123 17822301196958982309 23402539 116 18411982446925753827 23559900 14 17417801889749079243 2871803 45 18334013870108701442 3004659 81 18059853978090149063 3286 77 17561080328175291320 34797466 226 15913050958300465058 350125 39 18410016507793973688 46194498 28 17605827243554553717 463206 1 18338797930763124535 5171179 24 18271516572150036976 550186 7 15481280288082716049 57527295 17 17750218258725443763 67856867 119 17917425492575181712 70251023 43 18409446947284484378 7164475 11 18265895766172046654 9971528 1 18339635758565435009 > 507.5 11.37 3.15 1.2 0.57 2.96 -0.13 -6.32 2.46 -0.57 0.8 1.27 0.04 -0.63 > 1124.766 > 269 > 2 5 10 $$$$