46471789 -OEChem-05052411133D 41 43 0 0 0 0 0 0 0999 V2000 -2.4155 -2.3095 1.5269 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4079 -2.1100 0.4807 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9240 1.4090 -1.2686 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7538 0.7086 -0.6511 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 0.0640 0.4076 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8579 -1.3091 -0.3707 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2906 1.9847 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0741 2.2426 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9319 -0.0050 -0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2186 2.9934 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5108 3.5093 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0690 1.2100 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4424 -0.9100 -1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5895 0.1926 0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 4.2601 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5827 4.5180 0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2681 -1.4200 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6106 -1.6176 -1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7576 -0.5149 1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8166 -1.0806 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3854 -2.5453 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7389 -3.2360 0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5713 -3.0141 -0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8749 -3.0200 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1277 0.2218 -1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2866 2.8308 -0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 3.7244 0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9386 -1.0714 -2.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2024 0.8728 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 5.0473 0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9226 5.5045 0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9522 -2.3044 -1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2628 -0.3609 2.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2374 0.0185 1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 -4.2082 1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4761 -2.5407 -0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4858 -2.7614 -1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6908 -4.0996 -0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1575 -3.8292 -0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1461 -2.5001 -1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7894 -3.4811 -0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 22 1 0 0 0 0 2 17 1 0 0 0 0 2 24 1 0 0 0 0 3 12 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 25 1 0 0 0 0 5 12 1 0 0 0 0 5 20 1 0 0 0 0 5 34 1 0 0 0 0 6 20 2 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 26 1 0 0 0 0 11 16 1 0 0 0 0 11 27 1 0 0 0 0 13 18 1 0 0 0 0 13 28 1 0 0 0 0 14 19 2 0 0 0 0 14 29 1 0 0 0 0 15 16 2 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 46471789 > 0.8 > 1 34 70 47 65 23 41 67 46 24 43 66 45 44 18 56 59 31 73 76 49 55 17 72 57 63 52 26 69 20 58 39 80 15 32 38 61 6 10 8 64 36 25 22 77 27 74 85 3 82 37 7 48 28 53 54 30 29 35 79 13 40 12 4 78 51 14 11 5 19 84 42 75 81 86 68 16 21 33 60 9 50 62 2 71 83 > 35 1 -0.08 10 -0.15 11 -0.15 12 0.54 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.44 21 0.05 22 -0.11 23 0.18 24 0.28 25 0.4 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.15 4 -0.6 5 -0.49 6 -0.57 7 0.1 8 0.09 9 0.1 > 6 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 5 1 6 20 21 22 rings 6 7 8 10 11 15 16 rings 6 9 13 14 17 18 19 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 02C51A6D00000001 > 86.0176 > 40.597 > 10411042 1 18411701006087430375 1100329 8 18410014308770822345 11036077 51 17760930645241674560 11056379 131 18123201112796306564 114674 6 17900540382691397299 11552529 35 18191865626783234238 12107183 9 18270697432677768051 12293681 25 18121185875281096325 12363563 72 18337680805453387983 12553582 1 18265636384090485579 12788726 201 18191047641043899000 13140716 1 18412266120683334793 13533116 47 18049727614413199459 13631057 29 18335421236634623554 138480 1 15167702560969088579 13955234 65 17765158654482826905 14844126 61 18191312567617224344 14863182 85 17252599378891765701 14866123 147 18338239250624003907 15042514 8 18338803290940169665 15250474 111 17900255296291327522 15352361 1 18409448119720963115 15927050 60 17404299603966934029 17859628 70 17978231882994578403 20645477 70 17978789344370302463 20771845 35 17987214781134753730 20832881 197 18334297604523144059 21133410 32 16011032880627662826 21133410 58 18196638804561255623 21279426 13 18188192300612010439 21285901 2 17463670337385610357 21452121 199 18336829796301532936 21796203 349 17977702940513696570 23559900 14 18265606757801567283 3178227 256 18192165802560151465 3421961 26 18195246848165818361 4073 2 18052257294426978438 463206 1 18261395589191461291 5309563 4 18412261752849599767 59755656 520 17832983845554893828 613672 6 18338218453543693034 6673363 416 18340506525875354812 77188 2 18411699928034970653 7970288 3 18410854390703593023 9709674 26 18191584366612897603 > 471.08 10.54 6.05 1.13 2.42 5.78 0.07 -17.78 -0.79 -1.27 0.72 -0.08 -0.51 0.81 > 1003.139 > 263.7 > 2 5 10 $$$$