11269872 -OEChem-04252401483D 64 67 0 0 0 0 0 0 0999 V2000 -0.9208 -0.0821 0.7674 P 0 0 0 0 0 0 0 0 0 0 0 0 2.5343 1.8560 0.1958 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 -2.9062 0.2355 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3776 1.7211 0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6095 -0.7672 0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1207 2.6004 0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3356 2.0981 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -2.2004 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5135 -0.7066 1.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4780 4.0856 0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6871 3.5846 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8830 -2.7951 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8903 -1.3053 1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4370 4.4590 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7847 -2.7276 0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0798 -0.2128 -0.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3012 -0.4083 -0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8670 -0.1110 -1.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1743 -0.5220 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8850 -0.5006 -2.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2832 -0.2035 -3.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0927 -0.3982 -3.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7617 0.6198 0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4241 -1.7725 0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5995 0.5111 1.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2621 -1.8810 1.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8496 -0.7391 2.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 2.2957 -0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5976 -3.5917 -0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8880 1.8795 1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1294 -0.2354 -0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5381 2.3655 1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4038 2.4378 -0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9094 1.9391 -1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3040 1.6033 -0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9179 -2.2768 -1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9923 -2.8375 0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0546 -1.2532 2.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6511 0.3258 1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9358 4.3293 1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 4.6852 0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3220 3.8372 -1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2712 3.8007 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3534 -2.2549 -1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7759 -3.8384 -0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4198 -0.6757 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4882 -1.3049 2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9269 4.3512 -1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7231 5.5126 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3866 -3.3867 1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7832 -3.1006 0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9422 0.0095 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9555 -0.6527 -2.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8997 -0.1307 -4.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5470 -0.4716 -4.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0598 1.3963 2.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4612 -2.8515 2.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5014 -0.8236 3.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1380 3.0034 -0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8431 2.8105 -1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9771 1.4710 -1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0896 -4.4600 -0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3532 -2.9583 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8947 -3.9403 -1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 16 1 0 0 0 0 2 23 1 0 0 0 0 2 28 1 0 0 0 0 3 24 1 0 0 0 0 3 29 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 30 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 31 1 0 0 0 0 6 10 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 11 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 13 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 14 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 14 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 15 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 15 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 52 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 M END > 11269872 > 1 > 1 5 6 2 3 4 > 24 1 -0.35 16 0.01 18 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 0.28 29 0.28 3 -0.36 4 0.17 5 0.17 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 > 8.4 > 6 1 2 acceptor 1 3 acceptor 6 16 17 18 20 21 22 rings 6 19 23 24 25 26 27 rings 6 4 6 7 10 11 14 rings 6 5 8 9 12 13 15 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00ABF6F000000001 > 108.074 > 30.449 > 10032420 55 18189330350143193384 10871710 139 17697838744501804784 11421498 54 17754216168380948655 11578080 2 17823119263854557397 11582403 64 17050451507408555349 12160290 23 18047216084767910321 12422481 6 17775283889084459569 12553582 1 18338523048777491171 12633046 712 18048872992946130150 12788726 201 18188225216576592299 13009979 54 17894924992156386739 13583140 156 17986940869801335274 13692114 37 17977107860827974593 13965767 371 17131829884805973546 14178342 30 18191572078458568554 14223421 5 18340485577990087802 14787075 74 17974296722125550132 15219462 58 18268980991246409766 15439362 3 17329439848843588353 15664445 248 18124620788070816349 17818456 19 18117006472949450715 17974551 9 17766254506387295786 19315092 285 17387107927606277032 21033648 29 17469877792951633840 21421861 104 18334588953017491875 21756936 100 17698992209719230360 23419403 2 17609455609760417373 23559900 14 18269001894467000279 25222932 49 17906180899075713323 3493558 16 17822831161379578925 35225 105 18121517755898838941 376196 1 13699258139304887751 3797600 57 18341336707601785780 469060 322 17698966829887266919 484985 159 17030749371767727194 57527293 21 17988639726787660299 57527306 92 17841725302578002716 6442390 28 15266500793127795038 9841814 1 18122363512648569627 > 588.92 7.41 4.87 2.58 3.77 4.07 2.02 -5.11 -4.36 2.63 -0.53 -1.66 -0.74 0.21 > 1228.029 > 333.9 > 2 5 10 $$$$