5379971 -OEChem-05132407123D 61 65 0 0 0 0 0 0 0999 V2000 4.4786 0.4363 2.4856 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1911 -1.3301 -2.3838 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1766 0.3675 -3.0519 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6981 1.9073 1.0827 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9985 0.9527 -1.5592 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9430 1.8790 2.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9598 3.2409 0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6088 2.6008 2.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6427 3.9856 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8109 4.0133 1.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2043 0.7758 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 0.3302 -0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1780 0.0330 1.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7769 -1.2036 0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4820 -0.9215 -1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4409 -1.6643 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6913 -1.9193 1.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0180 -2.8427 -0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6182 0.7620 -1.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2645 -3.0925 1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9283 -3.5537 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0346 -0.1647 -0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1333 1.4937 -2.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4124 -0.3561 -0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5111 1.3025 -2.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1506 0.3775 -1.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5871 0.1771 -1.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3509 -0.2359 -0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6805 -0.4055 -0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5151 -0.7942 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9216 -1.4035 1.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8771 -0.5426 0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7115 -1.7711 2.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6670 -0.9100 1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0841 -1.5242 2.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5289 2.3615 3.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7431 0.8498 2.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5057 3.1906 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5976 3.7946 1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0785 2.6450 3.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0247 2.0347 1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 3.5059 -0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8471 5.0106 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1609 4.4792 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3177 4.6286 2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4283 1.3818 -2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9699 -1.5803 2.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7720 -3.2233 -1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9733 -3.6462 1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3747 -4.4671 -0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5096 -0.7594 -0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3512 2.2198 -3.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8628 -1.1121 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0698 1.8869 -3.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8031 -0.3185 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2166 -0.2629 -1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8626 -1.6366 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3457 -0.0636 -0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2592 -2.2544 3.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7358 -0.7179 1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6994 -1.8115 3.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 2 0 0 0 0 3 27 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 19 1 0 0 0 0 5 46 1 0 0 0 0 6 8 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 9 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 10 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 17 20 1 0 0 0 0 17 47 1 0 0 0 0 18 21 1 0 0 0 0 18 48 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 23 25 2 0 0 0 0 23 52 1 0 0 0 0 24 26 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 57 1 0 0 0 0 32 34 2 0 0 0 0 32 58 1 0 0 0 0 33 35 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > 5379971 > 1 > 1 55 25 34 21 51 30 6 52 35 43 50 32 9 5 40 15 4 24 49 12 54 33 53 42 8 44 10 41 26 39 46 45 11 3 23 17 47 18 28 38 20 14 7 2 13 19 27 16 36 29 22 31 48 37 > 48 1 -0.57 11 0.11 12 0.11 13 0.47 14 0.09 15 0.47 16 0.09 17 -0.15 18 -0.15 19 0.1 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.09 27 0.47 28 -0.14 29 -0.18 3 -0.57 30 0.03 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.84 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.6 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.37 60 0.15 61 0.15 7 0.37 > 7.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 6 11 12 13 14 15 16 rings 6 14 16 17 18 20 21 rings 6 19 22 23 24 25 26 rings 6 30 31 32 33 34 35 rings 6 4 6 7 8 9 10 rings > 35 > 0 > 0 > 1 > 0 > 0 > 1 > 6 > 0052178300000001 > 126.2963 > 55.846 > 10190108 129 17489592226069917878 10439779 11 15482384370114668969 11646440 116 18271236128429304398 12342043 65 18113333102963254469 12422481 6 16702020829384301657 12661589 4 17022906786848878451 12728208 25 17822301236568418731 13150687 139 11674884343303423338 13383661 66 18116154359738449826 13560911 23 16916212416589385247 13673619 4 18260265222443822615 13782708 43 18260543425072490295 13947930 73 18261944219760600250 15840311 113 15338845222868079127 17138139 8 15213014955695234997 19246450 95 17559675023840351635 20721686 146 12895061930093299602 20775438 99 14562809890498649256 21814621 53 18334007294846567929 21927370 108 18199186196992249394 22033318 11 17702687496322081089 22223350 30 18119538880188692987 249057 25 16988266690971047277 2748736 6 14117518719183625531 4112364 45 15625931088681739339 44426699 153 18334858291260987058 44880168 125 18040436633821531739 58260988 587 18042974366482032724 5951187 136 13758075259306460840 6058803 2 16985724696737709741 6712543 237 18336549434676374907 86090 222 18260841358100810507 9849439 229 14405190564892500453 > 692.71 20.8 3.92 3.12 42.63 2.07 0.4 -22.59 -12.3 -7.16 -2.13 2.06 0.85 3.53 > 1527.14 > 369.2 > 2 5 10 $$$$