404407 -OEChem-04182421383D 53 57 0 0 0 0 0 0 0999 V2000 -2.3792 -0.9913 0.0261 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.7872 -0.8936 0.0174 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0663 0.6120 -0.0291 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9352 1.2271 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1284 0.4554 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8701 0.2867 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9544 2.7118 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5114 0.9938 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3519 3.2587 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4855 2.4826 -0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4470 0.1922 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 -1.9649 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1217 -1.2618 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6963 -2.0130 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4845 -3.3286 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4413 1.1893 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0546 -1.9809 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2878 -4.0440 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9628 -3.3816 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9075 1.0388 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5888 1.0171 1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5749 0.9220 -1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9764 0.8748 1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 0.7796 -1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6634 0.7559 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8664 1.2008 1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7253 -0.1387 -1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2138 3.1289 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6837 3.0382 -1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1555 0.4503 -0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9375 0.8895 0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5009 3.1985 1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4051 4.3193 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3534 2.5691 -1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4526 2.9387 -0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4498 -2.6246 0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7284 -1.6695 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5585 -2.5813 -0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4410 -3.8318 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1019 2.2224 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0394 -1.5401 0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3114 -5.1308 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8742 -3.9751 0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0642 1.1060 2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0399 0.9418 -2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4904 0.8478 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4682 0.7012 -2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9137 1.2997 0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8443 0.5755 1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5171 2.2079 1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.4431 -0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8242 0.4675 -1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1779 -1.0572 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 12 1 0 0 0 0 2 5 1 0 0 0 0 2 14 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 3 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 17 2 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M CHG 1 1 1 M END > 404407 > 0.6 > 1 > 34 1 -0.13 11 0.02 12 0.39 13 0.03 14 0.26 15 -0.15 16 -0.18 17 -0.15 18 -0.15 19 -0.15 2 0.31 20 0.03 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.1 26 0.37 27 0.37 3 -0.84 39 0.15 4 -0.18 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.33 6 0.29 7 0.18 8 0.18 > 2.8 > 6 1 3 cation 5 1 2 4 5 6 rings 5 1 6 11 12 13 rings 6 12 13 15 17 18 19 rings 6 20 21 22 23 24 25 rings 6 4 5 7 8 9 10 rings > 27 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 00062BB700000001 > 124.7637 > 30.852 > 10165383 225 18410858716209913445 10319926 262 18198323221908761776 10411042 1 17762054745953872195 10670039 82 18409164424187696613 10940486 97 18191029104593336828 11578080 2 17169815688406112887 11796584 16 18412829106109298214 12107183 9 18334285441354908674 12236239 1 17749388200360702796 12293681 160 17917711258108287369 12390115 104 18342464711958025873 12403259 415 18202279242621868320 12422481 6 17750786649922251124 12788726 201 17828497099263069903 13140716 1 17904484352670452123 13540713 5 17912071765182292029 138480 1 17617940232023792795 14466204 15 18410571764801786496 14790565 3 18338235955872475600 15021287 119 17168141269646675180 15042514 8 18120096345073218603 15131766 46 15721662370777925502 15183329 4 18411422774528069560 15230672 131 18335985264957574254 15927050 60 18412260623215412494 16752209 62 18337951310914579387 17913733 40 18269012920270230097 18608769 82 18340491161969818531 18681886 176 18334856155734183024 20554085 129 18129642128688726992 20642791 35 18123194497945849063 20681677 155 18334573586109796808 21033648 144 18189894219851885061 21033648 29 18272075137242127008 21279426 13 18271532992352535958 21756936 100 18342164596627896214 21781051 124 17970929957550682659 21796203 349 16828444665221949635 22122407 14 15791728616019012637 22393880 68 18270125608646972143 23366157 5 17970632874757360883 23559900 14 18272090561076087816 3298306 158 18272089379210969446 338550 245 18334580131212876342 3411729 13 18189051993238165539 350125 39 18409730638527408747 4015057 19 16773508983915591008 4058900 60 18189906326536595163 4073 2 18337672040353123272 469060 322 18265636410604114657 5104073 3 18190750722362052233 5265222 85 18266751358370472420 5385378 56 18267029353917433481 559249 180 18334574651114135786 59755656 215 18339924822569685076 59755656 520 18410568479056177653 6669772 16 18130230363009586206 7226269 152 18131354120054509544 9981440 41 18334582334726479731 > 540.7 13.99 3.98 0.92 13.54 3.56 0.03 -10 0.35 -4.35 -0.22 1.25 -0.28 0.47 > 1194.178 > 293.8 > 2 5 10 $$$$