56460045 -OEChem-04192417273D 53 56 0 0 0 0 0 0 0999 V2000 8.4550 1.3373 -0.4393 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0035 1.4012 -2.0569 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7796 2.7203 -0.3501 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3560 2.4644 0.8217 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6243 0.2588 -0.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7939 -0.6415 0.3489 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0654 -0.7118 0.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1261 0.3420 0.2924 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9621 -1.8577 -0.6778 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8908 -3.0048 -1.3854 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0571 -1.9026 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0334 0.5828 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7682 -1.8376 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5984 0.4512 0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1771 -0.6075 0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4486 -0.7457 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9294 0.3674 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8110 -1.5491 1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3152 0.4007 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4626 0.3151 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1164 -0.7934 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3020 -1.8517 -0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -1.5155 1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9489 -0.5409 0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2444 1.3940 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5142 -0.8104 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1189 1.4434 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6350 1.3845 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2709 0.2813 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5836 3.4959 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3842 -0.2702 0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8185 -2.1158 1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6585 -2.7347 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0233 0.7899 -0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 1.4410 0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2505 -2.7954 -0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0037 -1.7289 -1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0769 1.3833 0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5966 0.3489 1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4592 1.1020 -0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2534 -2.3118 1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6900 -2.2463 2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0269 -0.5317 0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7635 2.2663 0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0366 -1.6548 -1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7859 -3.3177 -1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2440 -3.7289 -1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1758 4.2818 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1422 3.1085 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6338 3.9264 -0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4436 -0.2141 0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2183 0.3172 1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1219 -1.3182 0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 30 1 0 0 0 0 5 29 1 0 0 0 0 5 31 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 16 2 0 0 0 0 8 20 1 0 0 0 0 9 16 1 0 0 0 0 9 22 2 0 0 0 0 10 22 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 17 19 2 0 0 0 0 17 40 1 0 0 0 0 18 23 1 0 0 0 0 18 41 1 0 0 0 0 19 24 1 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 22 1 0 0 0 0 21 26 2 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 28 1 0 0 0 0 25 44 1 0 0 0 0 26 29 1 0 0 0 0 26 45 1 0 0 0 0 28 29 2 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 56460045 > 0.8 > 1 23 50 32 52 40 26 60 17 47 33 34 41 16 28 5 24 12 56 37 54 15 44 42 45 3 18 21 4 58 59 46 31 22 53 19 51 61 36 38 20 7 6 13 10 8 9 43 48 27 39 25 35 29 30 57 2 55 11 14 49 > 38 1 -0.34 10 -0.9 11 0.37 12 0.37 13 0.37 14 0.37 15 0.1 16 0.72 17 -0.15 18 -0.15 19 -0.14 2 -0.34 20 0.31 22 0.41 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 1.16 28 0.08 29 0.08 3 -0.34 30 0.28 31 0.28 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.4 47 0.4 5 -0.36 6 -0.84 7 -0.84 8 -0.62 9 -0.62 > 6.2 > 9 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 cation 4 7 8 9 16 cation 6 15 17 18 19 23 24 rings 6 20 21 25 26 28 29 rings 6 6 7 11 12 13 14 rings 6 8 9 16 20 21 22 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 035D830D00000001 > 132.9552 > 45.707 > 10 15 18408606967993501043 10050765 1 17985536995331679777 10299344 5 18408601461629032634 10411042 1 17911789487268938863 10554248 39 18268133271791603318 106641 1 17748830735344139387 10906281 52 18408611352986584362 11315181 36 18260547823656623337 11408170 253 18202009797896916857 11991303 11 16128367229214441068 12236239 1 18408318891604589970 125118 31 18335138648844749328 14251757 52 18409447012278608560 14251764 18 18409727365851759571 14394314 77 18335143098257327540 14849402 71 18260833738606904709 15183329 4 18273216413094504224 15198563 99 15697731324153506416 15276724 80 18187359905242053700 15400415 2 18272083847372667911 15419008 47 14490468690584438342 15461852 350 17917986201246582719 15510794 2 15267338552711619790 1577012 14 18410571786492296430 15840311 113 18113340808561675790 16120349 18 18113614612283930748 16989713 51 17345461769243400919 16994733 274 18260545610825917416 17686467 74 17968377944545305081 19611394 137 18189064247639737107 20281389 69 18187361017421843812 21033648 29 16987692715283066026 21130935 74 17894632526179369075 21781055 127 17059797567309810193 22224240 67 16298105393187441875 23081809 10 18335975441781494098 23522609 53 18261686921349601004 23559900 14 17703215308831464227 23576562 1 18127687342890656260 3092352 35 18333168380053541282 335352 9 18201714077430231431 34797466 226 16272203120383750402 3663271 9 18113617880448185730 394071 54 16950282936513076084 397830 11 15430616059606576040 4073 2 18186805798315272962 4169191 19 18334573525553357093 4197921 191 18412263908795841456 44555599 121 18408606963619762960 445580 37 17989211434105311433 5265222 85 18129941307557807766 5758199 1 18186521012055355090 5911458 16 18408047316469617300 6328613 192 18410291415058592728 > 579.5 26.45 2.66 1.07 9.43 0.99 -0.11 13.49 0.27 -1.9 -0.52 1.06 -0.16 -3.31 > 1264.642 > 317.2 > 2 5 10 $$$$