54677778 -OEChem-04192400413D 71 75 0 1 0 0 0 0 0999 V2000 3.3887 -0.4401 -2.2574 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3277 -2.3842 2.7829 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2712 -1.8950 -2.9500 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1782 1.3201 -2.2482 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4431 -1.8249 -2.6562 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 1.5229 2.3196 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9568 -1.3817 -1.9190 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8078 3.8832 0.4523 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8155 0.4438 0.4045 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1951 2.7784 0.0170 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4293 3.5206 -0.1397 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 -1.1832 0.0118 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4818 -1.7567 0.6000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9733 -2.1061 0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3701 -0.5386 -1.2639 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5864 -0.1339 0.9499 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4737 -2.7051 1.3926 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1243 -1.7052 -0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2543 -1.4359 -1.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 0.8566 -1.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9270 -2.4554 0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6302 1.0116 1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1323 -1.8652 -1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8501 1.5645 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2311 -2.0561 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1725 -4.2027 1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9749 -2.6602 1.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7961 -0.6062 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3691 1.4327 1.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5739 -1.8286 -0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1721 2.8639 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3005 -2.4424 1.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5989 -2.0209 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0573 3.9344 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0461 2.8861 1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3018 4.6487 -0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5275 2.9024 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6949 4.0585 -0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7420 -1.8896 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3423 -0.7434 1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 -3.1234 0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2268 -2.1509 1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7980 -0.6071 1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9002 -4.8169 1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1967 -4.5093 0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8034 -4.4647 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0319 -0.0057 -3.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6237 -1.4675 2.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7682 -2.9960 2.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7776 -0.1659 -0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5567 -1.1780 -0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9268 -1.2912 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3447 1.7844 0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5147 1.0291 2.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7561 2.3377 1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2349 0.6510 -2.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6404 -1.6675 -3.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0979 -2.5990 2.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6375 -1.8441 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6269 1.8827 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 4.6358 -0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9151 4.4168 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8780 3.4637 1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6866 1.8645 1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1369 5.0210 -1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1661 5.4796 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1475 3.0348 1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8252 1.9625 0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0702 3.6798 -1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4069 4.8038 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9236 -1.2824 -1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 47 1 0 0 0 0 2 17 1 0 0 0 0 2 48 1 0 0 0 0 3 19 2 0 0 0 0 4 20 1 0 0 0 0 4 56 1 0 0 0 0 5 23 1 0 0 0 0 5 57 1 0 0 0 0 6 22 2 0 0 0 0 7 30 1 0 0 0 0 7 71 1 0 0 0 0 8 31 2 0 0 0 0 9 16 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 31 1 0 0 0 0 10 34 1 0 0 0 0 10 60 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 16 43 1 0 0 0 0 17 21 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 31 1 0 0 0 0 25 30 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 32 2 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 33 2 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 37 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 38 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 M END > 54677778 > 1 > 1 34 23 18 7 6 22 14 11 20 3 29 31 2 15 19 33 32 30 25 12 24 28 27 16 35 17 36 5 26 4 13 9 21 8 10 > 42 1 -0.68 10 -0.73 11 -0.81 13 0.14 15 0.48 16 0.33 17 0.42 18 -0.12 19 0.49 2 -0.68 20 -0.06 21 -0.14 22 0.49 23 0.05 24 0.03 25 0.03 27 -0.15 28 0.27 29 0.27 3 -0.57 30 0.08 31 0.62 32 -0.15 33 -0.15 34 0.57 35 0.27 36 0.27 4 -0.53 47 0.4 48 0.4 49 0.15 5 -0.53 56 0.45 57 0.45 58 0.15 59 0.15 6 -0.57 60 0.37 7 -0.53 71 0.45 8 -0.57 9 -0.81 > 6.6 > 18 1 1 acceptor 1 1 donor 1 10 donor 1 11 cation 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 cation 5 11 35 36 37 38 rings 6 12 13 14 15 18 19 rings 6 12 15 16 20 22 24 rings 6 13 17 18 21 23 25 rings 6 21 25 27 30 32 33 rings > 38 > 5 > 0 > 0 > 0 > 0 > 1 > 168 > 0342511200000001 > 116.1505 > 91.577 > 1100329 8 17832133927577848586 11578080 2 17417546712904535610 12107698 1 18341324591393483871 12156800 1 18194991623945195844 12293681 4 18264205983771389402 12422481 6 18130802182138499554 12633257 1 17901096739864965282 12788726 201 18190476019662536957 13140716 1 17903356253624536658 13583140 156 17326607506336166222 13965767 371 17630898298542140642 14725015 67 18338793524590474081 15064986 266 18408605843651001098 15238133 3 18261964053940119990 15276724 80 18127692850125795712 15968369 153 18202005460759798321 16114785 44 17770748447297784360 20764821 26 18262255394868309201 21033648 144 17629751529632027138 21033648 29 18044072756395090530 21133410 62 17898558780183231885 21860390 5 17908434888905364511 3052486 1 18335426742228666208 469060 322 17749387023571417005 5081480 168 16615951304022716221 508706 21 18411424990478097273 513202 73 18343023268856488798 56638632 10 16537353948236021376 > 720.12 9.1 6.25 2.22 1.45 5.03 -0.81 3.82 1.75 -8.1 1.55 0.46 -1.55 1.12 > 1575.592 > 386.4 > 2 5 10 $$$$