63083973 -OEChem-04192402273D 39 41 0 1 0 0 0 0 0999 V2000 2.9690 -1.5702 0.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7916 2.1159 -0.4984 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7678 0.3892 1.1969 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0497 0.9306 -0.9402 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6929 1.1457 0.0874 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4042 2.2808 0.3598 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5772 0.5340 -1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4064 1.2157 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5106 1.8437 1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9604 3.6999 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5288 -0.5235 -0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7070 -0.4877 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8656 -0.1294 -0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8953 -0.6674 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4097 -1.5318 1.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7753 -0.8444 -1.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3110 -2.2326 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4921 -1.8966 -0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1944 -1.8806 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9892 -2.3915 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1416 0.3169 0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1136 2.2978 1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4969 1.8357 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 1.3212 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9473 0.0703 -1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1055 2.6648 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2069 1.1449 1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8946 2.2553 1.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8280 3.8950 0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 4.4635 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 3.8179 -0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4085 0.4152 2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5907 0.0154 -1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2674 -1.7907 2.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9230 -0.5911 -2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8810 -3.0543 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1998 -2.4598 -1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1665 -2.3268 0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7032 -3.2809 1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 20 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 23 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 3 32 1 0 0 0 0 4 8 2 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 22 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 16 2 0 0 0 0 14 19 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 M END > 63083973 > 0.8 > 1 43 87 82 92 102 63 86 58 35 51 107 57 6 34 96 104 10 111 59 16 78 46 29 90 3 56 36 83 27 73 9 105 33 14 70 101 45 40 110 19 106 41 28 24 20 66 98 18 7 71 2 91 32 22 15 21 75 31 64 30 12 69 17 5 67 112 88 100 42 48 85 54 76 44 95 109 68 97 103 84 11 94 47 89 37 8 77 80 65 72 23 93 49 4 81 55 74 108 50 62 79 13 60 38 61 99 39 53 25 52 26 > 27 1 -0.28 11 -0.04 12 -0.15 13 0.23 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.9 20 -0.01 23 0.36 3 0.03 32 0.27 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 0.27 6 0.45 7 0.18 8 0.01 > 5 > 8 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 3 3 4 8 cation 5 1 11 14 19 20 rings 5 3 4 8 12 13 rings 6 12 13 15 16 17 18 rings > 20 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 03C295C500000001 > 20.1133 > 40.705 > 10498660 4 7925913681558117382 10616163 171 18194686969177642022 10928967 22 18341623632633980934 10968037 57 18272655618977411999 12107183 9 18269855193833274817 12363563 72 18410579504189707806 12553582 1 18341063972593112502 12633257 1 15841548617133579119 12788726 201 18122051014838405729 13103583 49 17988660578827197091 13533116 47 18053951929386261091 13544653 18 18410575119123408036 13583140 156 14261070922212793342 13631057 29 18410015399755286110 13911987 19 17538871456173785956 13955234 65 17765720509341225289 14251731 5 18411983572064585134 14251764 30 17460055048490467195 14251764 38 11315754265842442894 14767858 380 18262818366686697908 14848160 33 18339926025355856183 14848178 5 18260820463453511714 14848178 96 8358268029094045030 14866123 147 18267305318667472161 14950920 106 14907894943027979470 14957384 54 11311779410779136334 15352361 1 18409449189241490934 15422964 175 18337948021064952857 15475509 35 17196011888220404259 15475509 8 17603576449159023599 20291156 8 18412546521938820238 20403669 9 18413111649398924102 20645477 70 17973717271271689801 20832881 197 18408608084927318321 21033650 10 16805592638603728437 21054139 6 18187938231922147462 21452121 199 18408601483246677192 21864079 5 9727642682520746130 23403322 49 18335421266045059071 235170 7 16950280749589089662 23559900 14 18334568074933968036 23728640 28 18050291358049308305 27216 239 10951758690581860013 312425 83 16660644020914212622 329604 57 18334580144551367766 3421961 26 18268993253050933353 38570 142 13900478555792838306 46194498 28 17169833516577767255 463206 1 18335985392841235683 4921388 177 16371019511299835979 5309563 4 18411422855647638707 5486654 36 18270691886820174808 59025328 239 17554569110890074469 5924683 9 18268987592589777816 6431902 208 18336265648537812106 6669772 16 17764036053449491204 7064713 232 16702313364155091863 76465 3 18413105056903296598 7970288 3 18412263956046743678 9709674 26 18262511619394487913 > 390.78 10.64 3.4 1.18 5.07 1.97 0.01 -10.72 -0.92 0.06 0.51 -0.72 -0.14 0.05 > 838.967 > 219.8 > 2 5 10 $$$$