16746500 -OEChem-04262423273D 65 69 0 1 0 0 0 0 0999 V2000 1.5703 -2.8891 -0.4482 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2335 3.3380 1.1848 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8621 -1.2897 -1.6618 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5798 -0.5272 -0.4919 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0819 -1.5528 1.5437 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7653 -0.1904 1.7836 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4739 0.5678 0.4792 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4936 -2.5289 2.6440 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4610 -1.8015 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0263 -1.9540 4.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4203 0.3675 3.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1647 1.3293 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0985 -0.4513 4.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9166 -3.9305 2.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8843 -0.2858 -1.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1108 2.6770 0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9943 0.6685 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3635 -0.2298 -2.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2073 1.3554 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1022 3.3640 0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2610 2.7032 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0401 0.9869 -2.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.3944 -2.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4098 0.6705 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4144 1.0390 -2.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4353 -1.3424 -2.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0869 4.7139 1.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1119 -0.1257 -2.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4243 1.3784 -1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5556 -0.6961 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5847 0.7197 -1.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7160 -1.3549 -0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7306 -0.6470 -1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9461 -2.6873 -1.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0128 -1.4555 1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 -0.3514 1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3006 1.2586 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5883 -2.6186 2.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6262 -2.4078 4.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0159 -2.2440 4.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4924 1.4357 3.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8737 -0.0240 5.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1726 -3.9014 2.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3358 -4.4146 1.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 -4.5670 3.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4465 -1.0988 -2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3923 0.6386 -2.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9407 -0.3685 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 4.4081 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1882 3.2698 0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5083 1.9026 -1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5470 -2.3490 -2.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9411 1.9865 -2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9785 -2.2492 -2.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7676 5.3141 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4323 4.8448 2.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0771 5.0795 1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1818 -0.0852 -2.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3427 2.4361 -1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8071 -1.2815 0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3690 1.2744 -2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7675 -2.4153 -0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9102 -3.0352 -1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9418 -2.8865 -0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1689 -3.2490 -1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 16 1 0 0 0 0 2 27 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 36 1 0 0 0 0 7 12 1 0 0 0 0 7 37 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 38 1 0 0 0 0 10 13 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 13 2 0 0 0 0 11 41 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 18 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 17 48 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 23 26 2 0 0 0 0 23 52 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 28 2 0 0 0 0 25 53 1 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 29 31 1 0 0 0 0 29 59 1 0 0 0 0 30 32 2 0 0 0 0 30 60 1 0 0 0 0 31 33 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 M END > 16746500 > 1 > 1 14 11 13 19 12 6 15 3 7 9 4 16 8 5 18 17 10 2 > 44 1 -0.57 10 0.14 11 -0.29 12 -0.14 13 -0.29 15 0.44 16 0.08 17 -0.15 18 -0.14 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 25 -0.15 26 -0.15 27 0.28 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 0.28 4 -0.66 41 0.15 42 0.15 48 0.15 49 0.15 5 0.06 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 58 0.15 59 0.15 6 0.14 60 0.15 61 0.15 62 0.15 7 0.44 9 0.57 > 6.8 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 5 4 5 6 7 9 rings 6 12 16 17 19 20 21 rings 6 18 22 23 25 26 28 rings 6 24 29 30 31 32 33 rings 6 5 6 8 10 11 13 rings > 34 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 00FF880400000001 > 121.8957 > 40.671 > 10169797 241 18192427700685173043 10721379 63 16879343394564143354 10940486 97 17184466521610917778 11049842 53 16687671944832783348 11069576 57 17896300442770101227 11421498 54 18187930529974614741 11621639 208 17477196597892941159 11672396 43 16844179931605873982 11763715 3 18048301267936323008 11991303 11 16516555315833978474 12156800 1 16882447629717627160 12166972 35 17242708924134637683 12788726 201 18124322593040026233 13150687 139 17458354039493716358 13673619 4 16845858979469234301 13690498 29 18413672414221372669 14068700 675 17536285082322297474 14856354 85 16900413224772688658 15775530 1 17543094706131828256 17909252 39 17917720071855756532 20505436 4 17614593357025325984 20775438 99 17770483550378145023 21927370 108 15338572531437053310 21968339 14 15936676125828213455 23559900 14 17847055597958497685 239999 70 18199454640574220241 24893989 43 17694763513537545039 25222932 49 18122595466531200191 3493558 16 16233111289479938846 3737641 26 13685474352074517908 376196 1 14346091852826557477 404807 78 17024881604976434875 4409770 3 17534658028931483994 469060 322 17344099340922924316 504843 32 15503242105298005594 57359948 33 16879878973629985143 57527358 35 17768805370034262770 58260988 114 14690077227405094526 58260988 587 16413779634288742416 59444896 2 17024290011658971090 621550 5 16773517655422977584 6669772 16 17699848724460892484 6677587 24 15214395998461942223 6703917 75 14758952018210512306 6823239 73 18131625695210314533 70251023 43 18131075973872651081 > 677.12 12.46 4.23 4.04 14.43 2.64 1.69 -1.65 -18.55 -1.41 4.22 -3.48 0.16 -3.04 > 1481.276 > 369.2 > 2 5 10 $$$$