105071 -OEChem-05032418473D 57 57 0 1 0 0 0 0 0999 V2000 -1.0627 3.0194 -1.2997 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9521 3.7663 0.9884 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0485 -2.7851 1.4514 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5034 4.0040 -0.6494 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4804 -2.9915 -0.7644 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5816 1.0713 -0.7292 O 0 5 0 0 0 0 0 0 0 0 0 0 8.1109 0.2424 1.3323 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9038 0.6724 0.5893 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.3953 1.4637 -0.1179 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2440 -4.5932 -0.9939 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6922 -1.6935 -1.2566 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2832 -0.2068 0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 0.9142 -0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 0.5414 1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2484 -1.2984 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1320 -0.1762 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5776 -0.3451 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0271 -0.3029 0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0646 1.0520 -0.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3177 -2.4333 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7294 1.9117 -0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4323 -1.0316 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5668 1.7620 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9992 1.7715 0.1839 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2674 -3.5791 0.0639 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9009 -1.1395 -0.1552 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8596 3.2819 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7003 -3.0886 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5987 0.1909 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6780 1.5458 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2717 -0.0092 2.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9631 -1.7449 1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2448 -0.8884 0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1099 0.3901 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6971 -1.1594 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9900 0.6425 0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6024 -0.9364 1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3946 -1.1481 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4714 0.0700 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0642 1.5885 -1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3061 -2.8383 -0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6121 -2.0110 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 -2.0315 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3527 -0.4595 -1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3453 2.4947 -0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8063 1.4567 1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9654 -4.0461 1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9755 -1.8157 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5435 0.4566 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9993 1.8769 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2944 -4.9464 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8111 -5.3923 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 3.5922 -1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6384 -1.8924 -0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2987 -2.5892 -1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8769 4.7431 0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9779 -2.4773 1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 53 1 0 0 0 0 2 27 1 0 0 0 0 2 56 1 0 0 0 0 3 28 1 0 0 0 0 3 57 1 0 0 0 0 4 27 2 0 0 0 0 5 28 2 0 0 0 0 6 29 1 0 0 0 0 7 29 2 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 8 23 2 0 0 0 0 9 24 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 25 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 26 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 13 21 2 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 20 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 22 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 24 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 25 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 22 26 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 26 29 1 0 0 0 0 26 48 1 0 0 0 0 M CHG 2 6 -1 8 1 M END > 105071 > 1.2 > 1 85 15 30 88 66 41 96 43 72 12 31 25 97 102 52 6 76 73 101 84 91 49 75 60 11 36 81 83 33 22 7 77 63 8 100 70 58 27 23 26 9 79 45 99 42 39 89 82 62 61 37 47 55 78 57 65 44 74 10 34 59 38 35 69 54 14 2 53 28 80 20 21 64 95 13 16 32 50 18 71 93 46 51 90 56 17 29 40 3 98 68 87 5 94 4 24 19 92 86 48 67 > 36 1 -0.53 10 -0.99 11 -0.99 12 -0.14 13 -0.14 14 0.49 15 0.14 18 0.21 19 0.14 2 -0.65 21 0.08 23 0.21 24 0.33 25 0.33 26 0.16 27 0.66 28 0.66 29 0.91 3 -0.65 38 0.15 4 -0.57 45 0.15 49 0.36 5 -0.57 50 0.36 51 0.36 52 0.36 53 0.45 54 0.36 55 0.36 56 0.5 57 0.5 6 -0.9 7 -0.9 8 -0.21 9 -0.99 > 13 > 17 1 1 donor 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 cation 1 9 donor 3 2 4 27 anion 3 3 5 28 anion 3 6 7 29 anion 6 8 12 13 18 21 23 rings > 29 > 3 > 0 > 0 > 0 > 0 > 1 > 6 > 00019A6F00000001 > 47.539 > 86.447 > 10050765 1 18338233881509390232 10411042 1 18193275419944742083 10940486 97 18334580139629192660 12645989 146 18126841828067907943 12760667 363 18270963556656132111 12788726 201 18261944237388603051 12954195 1 18410570682875800395 13690498 29 18410856602816575730 13757389 114 18263366897696902101 14347332 77 18338520862559580828 14790565 3 17762902065374684217 15021287 119 17458638808129821549 15042514 8 18410293653517028873 15230672 131 18193557766663176858 15439362 3 17907297646464575325 15927050 60 18267863879027686287 16087824 20 18335416834820594557 23198884 109 18270680853503183456 23559900 14 18342729729021290352 23576562 1 17894346709460123341 244849 19 17631430402156350952 2838139 119 11603086323814437282 397830 11 18130496557362478440 4073 2 18341611491493975602 5080951 261 18190718934734146142 5969126 39 18338794619158606047 > 535.8 19.19 5.06 1.06 49.71 1.39 -0.06 5.78 1.17 -13.1 0.9 0.27 0.08 0.71 > 1088.037 > 309.4 > 2 5 10 $$$$