53229983 -OEChem-05102422443D 74 77 0 1 0 0 0 0 0999 V2000 -0.3464 -1.7818 0.8473 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0948 4.2285 0.1521 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1644 0.1637 -2.2712 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0081 -2.5546 -1.2039 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6527 -2.5128 2.7978 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0896 -0.4180 0.5902 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9163 0.0857 -1.2770 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0802 0.5918 0.1455 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4399 0.8857 0.9043 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8843 1.8240 0.2252 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5650 0.3957 -0.0371 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5888 -0.7034 0.7646 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7441 2.3324 1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 0.2808 -1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1664 3.1582 -0.0809 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0586 3.3767 0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3800 -0.7712 0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1287 1.7495 -0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8992 2.4897 2.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8096 -1.2608 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4685 4.8158 0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6650 -0.9563 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3804 1.7322 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0076 -1.3860 0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6040 1.6254 -1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2699 -1.9182 0.0375 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9142 0.1748 -1.4261 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1946 -2.6104 1.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8223 -0.2956 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6980 -1.7886 -1.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -0.7065 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9319 -2.9469 0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1276 0.1142 -2.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2366 -3.6867 1.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0127 -0.4672 -0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8883 -1.9602 -2.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0456 -1.2996 -1.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4426 0.3212 1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2272 1.8839 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2503 1.2181 -0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4030 1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1252 3.2166 -1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4294 -0.1335 -2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6237 -0.6078 1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8143 -1.7064 0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 1.7315 -1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8650 1.7096 3.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8755 3.4404 2.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8553 2.4110 1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6868 -1.5895 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8357 5.2947 1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5129 4.9282 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3683 5.3684 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 4.1823 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5410 1.7616 0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1039 -1.0467 1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4497 2.0641 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4698 2.2384 -1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0544 -0.2261 -1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8086 0.3574 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8045 -2.3113 -1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8783 -3.2983 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2951 -3.8312 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1477 -2.5379 1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0202 0.5280 -1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9448 0.6797 -3.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3533 -0.9212 -2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -4.0626 0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1866 -3.2959 2.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9182 -4.5218 2.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9137 0.0476 -0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9142 -2.6086 -2.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8444 -2.9193 -1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9724 -1.4333 -2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 28 1 0 0 0 0 2 15 1 0 0 0 0 2 54 1 0 0 0 0 3 14 2 0 0 0 0 4 26 1 0 0 0 0 4 73 1 0 0 0 0 5 28 2 0 0 0 0 6 31 2 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 38 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 10 39 1 0 0 0 0 11 17 1 0 0 0 0 11 40 1 0 0 0 0 12 20 1 0 0 0 0 12 41 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 23 2 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 24 2 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 29 2 0 0 0 0 22 30 1 0 0 0 0 23 25 1 0 0 0 0 23 55 1 0 0 0 0 24 26 1 0 0 0 0 24 56 1 0 0 0 0 25 27 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 27 31 1 0 0 0 0 27 33 1 0 0 0 0 27 59 1 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 29 60 1 0 0 0 0 30 36 2 0 0 0 0 30 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 37 2 0 0 0 0 35 71 1 0 0 0 0 36 37 1 0 0 0 0 36 72 1 0 0 0 0 37 74 1 0 0 0 0 M END > 53229983 > 0.8 > 1 4 8 7 5 3 6 2 > 47 1 -0.43 10 0.14 11 0.3 12 0.42 13 -0.28 14 0.57 15 0.42 16 -0.28 17 0.14 18 -0.29 19 0.14 2 -0.68 20 -0.29 21 0.14 22 -0.14 23 -0.29 24 -0.29 25 0.14 26 0.48 27 0.06 28 0.66 29 -0.15 3 -0.57 30 -0.15 31 0.45 34 0.06 35 -0.15 36 -0.15 37 -0.15 4 -0.68 43 0.37 46 0.15 5 -0.57 50 0.15 54 0.4 55 0.15 56 0.15 6 -0.57 60 0.15 61 0.15 7 -0.73 71 0.15 72 0.15 73 0.4 74 0.15 8 0.06 9 0.14 > 5.4 > 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 5 7 8 9 11 14 rings 6 22 29 30 35 36 37 rings 6 8 9 10 13 15 16 rings > 37 > 7 > 1 > 2 > 0 > 0 > 1 > 4 > 032C399F00000001 > 98.3179 > 56.049 > 10622 236 18264198106901738266 10675989 125 18188206606594158928 10693767 8 18341882026714736703 11135609 187 18262803007193271412 11445158 3 16737253670653952473 11513181 2 18126019173894203454 11607047 403 16913100884271064417 12107698 1 18273213110122332645 12422481 6 17346050965234889349 12788726 201 18411709755257130530 1361 2 18342738537635418854 13911987 19 18113628892828819054 14040221 97 17317629891121979364 14068700 675 18343011186506460065 14347332 77 18341892957137089749 14681490 219 18410570699923885309 14787075 74 18334857220716832135 14931854 50 18260557718823696662 15183329 4 18343022216093467151 15420108 30 17768268820754661201 15439362 3 18120933078197211621 15775530 1 17684088367494768491 17492 89 18126285247250013774 18393751 57 17841680154540430634 18681886 176 18200579406926552067 19319366 153 17895463778550759986 20775438 99 17909808153243536247 21703447 108 18130500942039570248 23559900 14 18192433193251791224 24771293 8 18272927263074779992 283562 15 18263922146562289443 3633792 109 18113335301659488133 3729539 64 18186798084590431843 463206 1 18338797947779385551 > 721.25 14.05 4.65 2.06 6.28 3.75 -0.05 -8.98 8.55 -0.04 -2.57 0.44 -1.02 -2.77 > 1533.425 > 397.4 > 2 5 10 $$$$