6148988 -OEChem-05122421093D 53 57 0 0 0 0 0 0 0999 V2000 3.8169 1.3481 0.6179 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.2856 0.8617 -0.8347 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2357 0.8034 1.4370 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2341 0.0091 -3.2295 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5732 1.2191 -1.9799 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5168 -0.0683 -0.1101 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6621 0.3691 -2.1085 N 0 3 0 0 0 0 0 0 0 0 0 0 6.4454 0.6575 0.7804 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1095 -1.0409 0.4363 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4055 -1.5123 0.5008 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7782 -1.9973 0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1260 -3.3253 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7821 -0.8707 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8904 -3.5774 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8811 -2.4655 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4141 -1.0873 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2224 0.4512 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3117 1.5123 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 1.2025 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5648 -2.7301 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5030 -1.7348 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7303 2.8508 0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6538 0.7167 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0386 2.2548 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8004 3.8849 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4520 3.5859 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 -1.1530 -1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9201 -1.3925 1.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0918 -0.2085 -0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9338 -0.4480 1.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5198 0.1439 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 0.2320 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9579 1.9886 0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1913 -0.4796 0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5705 -1.8042 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2452 -2.0845 -0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8423 -3.3135 1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8466 -4.1407 0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1834 -3.6524 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4552 -4.5441 -0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2122 -3.7548 -0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7770 3.1194 0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0227 2.0498 -0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1265 4.9178 0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7234 -1.4494 -2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 4.3855 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4717 -1.8463 2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2509 -0.1883 2.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2437 1.0398 -0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0461 1.9481 1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6894 2.6111 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5224 2.3838 1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2673 -0.5021 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 23 1 0 0 0 0 2 49 1 0 0 0 0 3 23 2 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 6 16 2 0 0 0 0 6 19 1 0 0 0 0 7 29 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 32 2 0 0 0 0 10 34 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 19 24 2 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 25 1 0 0 0 0 22 42 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 46 1 0 0 0 0 27 29 1 0 0 0 0 27 45 1 0 0 0 0 28 30 2 0 0 0 0 28 47 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 48 1 0 0 0 0 33 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 34 53 1 0 0 0 0 M CHG 2 4 -1 7 1 M END > 6148988 > 0.8 > 1 17 16 5 10 13 18 12 14 11 15 2 7 6 19 4 9 3 8 > 42 1 -0.16 10 -0.34 11 0.14 13 -0.14 14 0.14 15 -0.17 16 0.34 17 0.09 19 0.31 2 -0.65 20 -0.18 21 0.03 22 -0.15 23 0.63 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.13 3 -0.57 30 -0.15 31 0.1 32 0.24 33 0.26 34 0.04 4 -0.52 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 0.5 5 -0.52 53 0.15 6 -0.62 7 0.91 8 0.05 9 -0.34 > 5.6 > 14 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 acceptor 3 2 3 23 anion 3 8 10 34 cation 3 8 9 32 cation 5 8 9 10 32 34 rings 6 11 12 13 14 15 16 rings 6 18 19 22 24 25 26 rings 6 21 27 28 29 30 31 rings 6 6 13 16 17 18 19 rings > 34 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 005DD37C00000001 > 117.4412 > 73.832 > 100830 39 18411133615760090048 10165383 225 18060138713511118283 10411042 1 18050845826133903395 10498660 4 18411427215439903279 10675989 125 17186717217502645729 1100329 8 18337393854878522265 11135609 187 18192986025428581093 11828532 37 18338800147282695275 12107183 9 18047741604149899618 12128747 34 18413665812745965530 12166972 35 17531805886809501854 12236239 1 17895192242280482158 12616971 3 17386010606232778615 12788726 201 18190759710984842606 12838862 33 18337935828285698233 13140716 1 18339083821577898441 13402501 40 18130784572709594064 13782708 43 17489023893684263238 13911987 19 18263903485826063941 13965767 371 17609499319627212876 14117953 113 18260827047506358973 14394314 77 18340206289869837825 14790565 3 18195546805041717473 15131766 46 15938973126036049511 15183329 4 18412823569569419498 15297060 5 18272933804536636715 15328829 1 17676500449416081444 15876981 60 18263360459524782967 17818456 19 18335138709237873198 19319366 153 17894349978156971619 19611394 137 18043820994867603075 20511986 3 17677318425463285745 21987440 362 17906453230087604596 23522609 53 17822872888115298588 23559900 14 18198927879545757063 244849 19 17703240499136415494 24771293 8 18201725034008231489 25019877 29 18060420201045638119 350125 39 18411134710533632354 3504750 166 18337094736097661886 3680242 22 18334868254519593897 392239 28 18410863187112282049 4073 2 18188208814682460810 469060 322 18194987320699370571 5265222 85 18271811289512487350 550186 7 18273217495795658324 6700243 42 17625858171537442398 77296 10 18412545380247893450 7808743 9 18412258424270304105 9981440 41 18262808363191114939 > 655.17 15.7 3.95 1.39 18.64 0.83 -1.03 2.31 4.46 -5.38 0.25 1.45 0.05 -0.02 > 1454.395 > 353.2 > 2 5 10 $$$$