60058230 -OEChem-05142409393D 58 61 0 1 0 0 0 0 0999 V2000 1.5228 -2.8346 -0.1402 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2883 -2.1045 -2.6725 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8207 1.5519 1.1834 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7288 -1.3944 2.3971 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5764 -1.7577 1.2255 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3095 0.5414 2.5443 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6985 0.6510 1.9274 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1790 2.3579 2.1443 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2973 1.4571 -2.3826 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5131 1.4879 -0.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0382 -0.6817 -1.2013 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4756 -1.4282 0.0884 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1541 0.8678 -1.0436 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3999 -1.0813 -1.6763 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2891 -1.6476 -0.5440 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3224 1.3114 -0.1371 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9361 -0.9668 0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4374 0.2669 -0.0664 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8059 -1.5989 -0.8652 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4516 -1.2680 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8936 -1.0370 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4573 -0.3078 -0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7048 -0.0596 1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9489 0.4041 0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5387 -2.7812 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5999 0.8043 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8832 2.8567 -2.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6769 1.3318 -2.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6100 0.1503 -1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6115 1.5774 1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2555 1.3093 -0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7560 2.0221 0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7283 -1.0286 -1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2157 1.2245 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8972 -0.2323 -2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0397 -2.7145 -0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7274 2.2874 -0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8252 -0.0038 -1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9349 -1.6928 -1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8053 -3.2696 0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 -1.7239 -3.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4522 -2.7583 0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1287 -3.7341 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6063 -2.7727 -0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5432 1.9209 1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1628 2.9470 -2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4929 3.4926 -1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9311 3.2757 -3.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4183 1.9409 -2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0161 0.2966 -2.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7121 1.6898 -3.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0119 -0.4015 -1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4810 0.1426 2.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4057 1.6074 -1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3390 1.9017 0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1451 1.6554 -1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2677 2.9293 0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7727 3.1202 2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 40 1 0 0 0 0 2 14 1 0 0 0 0 2 41 1 0 0 0 0 3 16 1 0 0 0 0 3 45 1 0 0 0 0 4 20 2 0 0 0 0 5 21 2 0 0 0 0 6 23 1 0 0 0 0 6 53 1 0 0 0 0 7 26 2 0 0 0 0 8 30 1 0 0 0 0 8 58 1 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 26 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 20 1 0 0 0 0 17 23 2 0 0 0 0 18 21 1 0 0 0 0 18 26 1 0 0 0 0 18 38 1 0 0 0 0 19 22 1 0 0 0 0 19 25 1 0 0 0 0 19 39 1 0 0 0 0 22 24 2 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 24 30 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 31 2 0 0 0 0 29 52 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 60058230 > 0.8 > 1 17 18 13 12 10 6 8 3 11 15 5 16 4 14 9 2 7 > 40 1 -0.68 10 -0.8 12 0.4 13 0.27 14 0.28 15 0.14 16 0.28 17 -0.12 18 0.12 19 0.14 2 -0.68 20 0.49 21 0.45 22 -0.14 23 0.05 24 0.03 26 0.57 27 0.27 28 0.27 29 -0.15 3 -0.68 30 0.08 31 -0.15 32 -0.15 4 -0.57 40 0.4 41 0.4 45 0.4 5 -0.57 52 0.15 53 0.45 54 0.37 55 0.37 56 0.15 57 0.15 58 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.81 > 3 > 18 1 1 acceptor 1 1 donor 1 10 donor 1 18 anion 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 1 9 cation 6 11 12 13 16 18 21 rings 6 11 12 14 15 17 20 rings 6 15 17 19 22 23 24 rings 6 22 24 29 30 31 32 rings > 32 > 6 > 2 > 0 > 0 > 0 > 1 > 175 > 03946A7600000001 > 109.0741 > 91.501 > 10675989 125 17197429832696532009 10863032 1 17988923362248822466 10906281 52 17603874438026439476 11370993 70 17917990555736752509 11640471 11 18411709776663453555 11961588 58 17417230126417050225 12236239 1 18411129242839843219 12422481 6 18044633349054479656 12467345 10 18336539495446422019 12597179 24 10589745574112075542 12633257 1 17095241449168821428 12788726 201 16916792817016023153 12969540 114 14189281712655689186 13140716 1 16081376305334429251 13224815 77 16559040376337283199 13583140 156 18187372051535511265 13911987 19 14476392828809436360 13965767 371 18049733914491906001 14739800 52 17916561212301378274 14790565 3 17896889948796334692 15163728 17 17631748092081250016 15238133 3 16588591877100008085 15295992 7 16443069413251952509 1601671 61 18114180856851743076 17349148 13 18114741667304802451 17980427 23 18409728503796859133 20511986 3 18339622500106686312 20715895 44 17836926703622988481 20739085 24 18114461172097729862 21033650 10 17202222732667144073 21304253 335 18408885113879998844 21731516 1 10807387243308642421 22149856 69 17772779129937664267 22182313 1 17274279338408841823 23419403 2 17833550098770253790 23557571 272 18129946796826451919 23559900 14 17416967210195187182 44802255 64 15982009171490926244 474 4 17967534592665679763 513202 73 17462275834276865554 6669772 16 12966542263641901654 9981440 41 17105095487252610397 > 601.63 9.22 2.79 2.44 0.83 0.21 0.2 3.98 -2.39 0.17 0.87 -0.2 0.56 -1.85 > 1322.34 > 318.9 > 2 5 10 $$$$