24472717 -OEChem-04162416413D 55 58 0 0 0 0 0 0 0999 V2000 5.5710 1.5642 -1.0338 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8994 -1.1363 0.8461 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9513 0.6661 0.3511 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9497 0.7908 -0.2747 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7621 -1.0543 1.0888 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6116 -4.5660 -0.8201 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6636 -3.6313 -0.1151 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7923 -0.1034 0.9213 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 1.1964 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0955 0.0495 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6276 0.1367 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9258 0.5213 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1635 1.1656 -0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0803 0.2559 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5204 0.4020 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6057 0.8406 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6059 1.3835 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4312 0.6838 -1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4959 1.5311 1.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9483 0.5057 -0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8836 1.3533 1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9776 0.9747 -1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5779 -0.9570 0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3975 1.6248 -0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2761 -0.2091 1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8244 -0.1130 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3420 0.8932 -0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9423 -1.0382 0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5656 1.1490 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5080 0.2439 0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5950 -2.2201 -0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2467 -0.1975 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8441 -3.5205 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3655 0.8144 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2663 -0.8733 -1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4838 0.7879 -1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9108 2.3667 -0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9307 0.4179 -1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0448 1.9326 2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4426 0.0991 -1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3903 1.6157 2.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6159 1.7657 -1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8994 -1.6824 0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4501 2.3314 -1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2425 -0.9163 1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9911 1.6353 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2970 -1.8297 1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5312 1.4917 -0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4271 -0.1152 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5158 -1.7821 -1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6458 -2.4153 -0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7801 1.6524 -0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5863 0.9619 0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8160 -0.1141 -0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1078 -5.4077 -0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 15 1 0 0 0 0 2 31 1 0 0 0 0 3 11 1 0 0 0 0 3 16 1 0 0 0 0 4 32 1 0 0 0 0 4 34 1 0 0 0 0 5 32 2 0 0 0 0 6 33 1 0 0 0 0 6 55 1 0 0 0 0 7 33 2 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 17 1 0 0 0 0 9 18 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 22 2 0 0 0 0 10 23 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 24 2 0 0 0 0 14 25 2 0 0 0 0 15 17 2 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 27 1 0 0 0 0 22 42 1 0 0 0 0 23 28 2 0 0 0 0 23 43 1 0 0 0 0 24 29 1 0 0 0 0 24 44 1 0 0 0 0 25 30 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 32 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 30 2 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 31 33 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 34 52 1 0 0 0 0 34 53 1 0 0 0 0 34 54 1 0 0 0 0 M END > 24472717 > 1 > 1 5 6 2 9 4 8 12 10 7 3 13 14 11 > 48 1 -0.08 10 -0.14 11 0.42 12 0.33 13 0.04 14 0.23 15 0.15 16 0.08 17 -0.18 18 -0.15 19 -0.15 2 -0.33 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.29 32 0.63 33 0.66 34 0.28 37 0.15 38 0.15 39 0.15 4 -0.43 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 55 0.5 6 -0.65 7 -0.57 8 -0.57 9 0.03 > 10 > 10 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 6 7 33 anion 5 1 8 12 13 14 rings 6 10 22 23 26 27 28 rings 6 13 14 24 25 29 30 rings 6 9 16 18 19 20 21 rings > 34 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 01756C8D00000001 > 105.3671 > 50.878 > 10050765 1 18123187901208346124 10299344 5 18113898281704131837 10580692 12 18410855444230317345 10674148 151 17603585232319930561 11135926 11 18341037580051013558 11719270 70 18410571782703965234 12013929 2 11815906651682268845 12013929 94 18338238279835080083 12522641 33 18335140894743458074 13947934 56 18340768118567548409 14118638 360 18059860515336049721 14251764 46 17530682117628736009 15061470 23 17821725044350648253 15347591 1 18196373606644529677 15510794 2 17894632556987255947 15840311 113 13407082522327654214 15890870 6 18410576210609791898 18335252 98 18408604747379260365 19315958 150 18410015420919451591 19841028 212 18339642235281659379 20771845 140 17988915644978906238 20771845 171 18041289790609697790 21792934 111 16845569837981805528 22956985 138 17977095762016105082 232437 2 17676204680086894497 23569917 315 18340492180410700910 3178227 256 18342173393317173128 335507 130 18334857234234613861 59520647 119 18410575131982676743 59520757 100 18263084478312929498 59521120 56 17988072426613091590 6081469 158 13262669332573234952 67123 10 17530963596430967573 9663363 56 17561362889552322593 > 673.08 37.44 2.65 1.11 51.95 4.52 0.06 -8.23 1.86 -4.16 -0.76 -0.48 -0.13 0.38 > 1438.006 > 373.7 > 2 5 10 $$$$