60158101 -OEChem-04262410193D 68 70 0 1 0 0 0 0 0999 V2000 -0.4500 -1.8209 -1.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2999 3.4155 1.6049 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 0.0076 -2.4020 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7047 -1.1821 0.7925 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2005 -0.9029 2.8961 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4170 -2.9203 -0.0093 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3299 0.4230 -0.2008 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3365 2.3458 -0.1813 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4535 0.9199 2.1831 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1019 -0.1648 -0.3939 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4585 -0.0653 0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4087 1.1780 1.1257 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6333 1.1751 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1906 -1.2562 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4497 2.4115 0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0791 3.5729 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4202 1.2375 -1.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0969 1.2114 2.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0677 -0.6221 -1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2768 3.7270 -2.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9767 2.4998 -2.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4842 -0.6874 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2838 0.2741 2.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5585 -1.7481 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4466 -2.3732 -1.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7410 0.2648 2.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9173 -3.6945 -1.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8216 -2.0675 0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0018 -0.3988 0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0042 -1.2934 1.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9820 -1.7103 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5215 -0.3723 -1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3194 -1.6931 -0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8898 0.3092 -2.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1309 -0.9614 1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2355 -0.0201 1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1751 1.1830 0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 -1.6839 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8567 -2.1030 0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0440 3.5222 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5512 4.4524 -0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 0.3302 -2.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4468 2.2211 2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4008 0.9365 3.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8583 4.6286 -2.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2995 3.8446 -2.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0506 2.5422 -2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8646 2.4842 -3.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9139 0.1025 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3397 -0.3017 1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2896 -1.6779 -1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0180 -2.5312 -2.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4158 1.8903 1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5039 1.0263 2.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7876 -0.4761 2.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6917 -4.1391 -1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3175 -3.5583 -0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 -4.3971 -1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5647 -2.8807 1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0716 -2.4863 -0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2617 -0.4652 0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7632 -0.8531 2.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8778 -1.9415 1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7516 -2.5721 1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4022 -2.5396 -1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8235 0.8657 -2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1067 1.0130 -2.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0297 -0.4079 -3.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 25 1 0 0 0 0 2 15 2 0 0 0 0 3 19 2 0 0 0 0 4 24 1 0 0 0 0 4 28 1 0 0 0 0 5 23 2 0 0 0 0 6 24 2 0 0 0 0 7 29 1 0 0 0 0 7 32 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 23 1 0 0 0 0 9 26 1 0 0 0 0 9 53 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 12 37 1 0 0 0 0 13 17 2 0 0 0 0 14 22 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 18 23 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 29 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 31 2 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 33 1 0 0 0 0 31 64 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 M END > 60158101 > 1.2 > 1 23 16 4 21 11 30 10 26 18 13 15 20 8 7 29 19 28 17 14 27 9 22 25 6 2 31 12 3 24 5 > 33 1 -0.43 10 0.2 12 0.06 13 -0.03 15 0.57 16 0.3 17 -0.29 18 0.06 19 0.66 2 -0.57 21 0.14 22 0.06 23 0.57 24 0.66 25 0.28 26 0.48 28 0.28 29 -0.04 3 -0.57 31 -0.15 32 -0.04 33 -0.15 34 0.18 4 -0.43 42 0.15 5 -0.57 53 0.37 6 -0.57 64 0.15 65 0.15 7 -0.28 8 -0.47 9 -0.73 > 14.2 > 9 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 7 29 31 32 33 rings 6 8 10 11 12 13 15 rings 6 8 13 16 17 20 21 rings > 34 > 2 > 0 > 0 > 0 > 0 > 1 > 4 > 0395F09500000001 > 50.8616 > 45.696 > 10169797 241 16842477053828356547 10369192 42 12823004340292037330 10674148 151 12612757904836071642 11578080 2 16588887800531104414 13583140 156 17900283066894819505 13782708 43 17169579456546424539 14400156 266 18200036278351976556 15021287 119 18333726927069177511 15183329 4 12829212174099454938 15328829 1 18341623667583731532 15629462 23 17680413464780006484 17349148 13 17775016695137959915 17980427 23 18264508194871330416 18336668 15 18202275905663965441 21458453 9 15122640627335876554 22393880 68 17631193998983948313 23559900 14 16588035648580500788 244849 19 17168152302821455168 3380486 77 18343025475488315615 392239 28 16415480428601308411 437815 12 17603868867132122482 44802255 64 16451828329233153756 613672 6 17969520229351781034 7471813 234 18337966601140903040 > 648.66 14.13 3.92 2.92 5.78 1.81 0.44 -10.42 2.03 4.26 -1.55 -2.42 0.96 -3.1 > 1352.673 > 364.5 > 2 5 10 $$$$