16758046 -OEChem-03282421473D 56 59 0 1 0 0 0 0 0999 V2000 3.7365 -0.9106 1.0036 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0999 0.7486 -0.5691 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3872 0.2379 -0.5997 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2875 -2.3997 -1.1785 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9418 0.7986 1.6928 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6909 -3.4272 0.7983 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 -1.1987 -0.5887 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3939 3.3847 -0.2376 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2085 4.0931 0.0772 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2495 -1.7871 -0.4181 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6586 3.3263 0.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9816 0.8215 0.3893 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2706 -1.7056 -0.9336 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4401 -2.8366 0.8547 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9990 -0.0821 -0.5641 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7986 -1.5415 -0.1511 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3009 0.8607 0.4175 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3074 -1.8273 0.0663 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8387 0.4634 0.6138 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0810 -3.2346 0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7867 1.0839 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5415 0.4400 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8051 0.0926 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8999 1.7791 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 2.4201 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9908 -0.2361 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0884 2.7707 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3492 1.1030 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5738 -0.6166 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3169 2.1596 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9788 -1.2280 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6957 1.4503 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3193 -0.8776 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6771 0.4587 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6715 -2.6852 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3635 -1.8985 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6107 0.0702 -1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3768 -1.7533 0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3886 1.8917 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7624 -1.7455 -0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4323 1.0425 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5680 -3.3578 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4532 -3.9980 -0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4673 1.1681 -0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7838 -2.2163 -1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5113 1.4520 2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5699 -4.3260 1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9874 2.4895 0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1174 -3.0660 0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5337 -3.3408 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1040 -2.8465 -1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4673 -1.8118 -0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2544 2.9649 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1624 4.2250 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0345 1.7872 0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9694 -2.3941 -0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 3 15 1 0 0 0 0 3 44 1 0 0 0 0 4 16 1 0 0 0 0 4 45 1 0 0 0 0 5 17 1 0 0 0 0 5 46 1 0 0 0 0 6 20 1 0 0 0 0 6 47 1 0 0 0 0 7 23 1 0 0 0 0 7 52 1 0 0 0 0 8 25 1 0 0 0 0 8 53 1 0 0 0 0 9 27 1 0 0 0 0 9 54 1 0 0 0 0 10 29 2 0 0 0 0 11 30 2 0 0 0 0 12 34 1 0 0 0 0 12 55 1 0 0 0 0 13 36 1 0 0 0 0 13 56 1 0 0 0 0 14 36 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 29 1 0 0 0 0 24 27 1 0 0 0 0 24 30 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 31 2 0 0 0 0 28 30 1 0 0 0 0 28 32 2 0 0 0 0 31 33 1 0 0 0 0 31 35 1 0 0 0 0 32 34 1 0 0 0 0 32 48 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 35 49 1 0 0 0 0 35 50 1 0 0 0 0 35 51 1 0 0 0 0 M END > 16758046 > 0.8 > 1 59 87 66 58 78 28 25 47 26 42 76 57 34 89 69 41 50 37 82 77 63 64 85 22 36 45 71 32 62 73 18 27 33 44 74 43 53 46 9 56 51 52 91 81 4 70 90 3 49 80 31 61 68 79 19 14 39 55 35 12 15 65 84 83 88 29 54 48 24 6 23 38 20 40 60 5 13 21 86 72 8 10 2 7 30 11 92 16 17 67 75 > 46 1 -0.56 10 -0.57 11 -0.57 12 -0.53 13 -0.65 14 -0.57 15 0.28 16 0.28 17 0.28 18 0.28 19 0.56 2 -0.36 20 0.28 21 0.08 22 0.09 23 0.08 24 0.09 25 0.08 26 0.09 27 0.08 28 0.09 29 0.4 3 -0.68 30 0.4 31 -0.14 32 -0.15 33 0.09 34 0.08 35 0.14 36 0.63 4 -0.68 44 0.4 45 0.4 46 0.4 47 0.4 48 0.15 5 -0.68 52 0.45 53 0.45 54 0.45 55 0.45 56 0.5 6 -0.68 7 -0.53 8 -0.53 9 -0.53 > 5.2 > 23 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 12 donor 1 13 acceptor 1 14 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 3 13 14 36 anion 6 1 15 16 17 18 19 rings 6 21 22 23 24 25 27 rings 6 22 24 26 28 29 30 rings 6 26 28 31 32 33 34 rings > 36 > 1 > 4 > 0 > 0 > 0 > 1 > 600 > 00FFB51E00000001 > 135.3027 > 116.905 > 10411042 1 18411139151603844669 11456790 92 18271540779861188057 11524674 6 16630525133291206359 11578080 2 12893977747440738241 117089 54 18191596452757241131 11963148 33 18335696156890458098 12107183 9 18340778048864188057 12166972 35 18130508616855438745 12422481 6 17561362859692812631 12516196 113 18411135852963017984 13140716 1 18123466352132116649 1361 2 18408603656352670050 13782708 43 17632571634785398223 13811026 1 18411131463332368115 14341114 176 18413390925457490776 14394314 77 18411422778591487321 14840074 17 18060129938339246070 14955137 171 18272652350375632257 15001296 14 18261386801719209898 15064986 96 17988656172977196263 15131766 46 15336834340565433848 15183329 4 18260545628306089507 15320467 1 18409730698552241931 15927050 60 17764591315136379236 17492 89 18193271897865947946 1813 80 17530685377508790892 18608769 82 18341890810460153906 20028762 73 18343301508952764023 21033648 29 17560785637483828370 21130935 74 18202004330402684323 21223535 225 15140954024689025141 21267235 1 18410860992167514341 23522609 53 18121534372943632845 23559900 14 18411694422124124761 24771293 8 18127957815052580920 2838139 119 10015863172069205769 3004659 81 18114180865014591476 335352 9 18410855456804236541 3383291 50 18261673783071465051 350125 39 18411138034801584389 3680242 22 18411709768390036793 4073 2 18188775079575031338 4144715 1 18190183567324359443 4461854 278 17987810725017316183 44880168 125 17274253938516053694 463206 1 18335421321901194202 5104073 3 18199461078772233256 5776283 40 18267311014353697880 59755656 215 18407759235585304926 > 658.69 18.17 4.03 0.84 0.6 0.7 -0.09 -10.89 -0.5 0.12 -0.27 -0.67 -0.19 -0.11 > 1469.085 > 345.7 > 2 5 10 $$$$