49795182 -OEChem-05052411333D 46 48 0 0 0 0 0 0 0999 V2000 -0.0317 3.6392 -0.3178 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3187 -2.8755 -0.5592 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8879 0.5552 -0.0631 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3971 -0.0870 0.1136 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6284 -0.7624 0.2893 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 1.5223 0.0500 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8592 -0.8684 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3643 -0.7908 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6824 -0.4821 0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4789 0.8895 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4223 -1.3342 -1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9001 2.2099 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0688 -0.5614 0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6321 -1.0271 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2642 2.4949 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8089 -1.4135 -1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1025 0.0182 2.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6903 0.2844 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 -2.1343 0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5204 3.8934 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1143 -1.1144 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3630 4.6267 -0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4784 -3.0044 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4850 -3.6784 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0418 -1.2474 0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9078 -1.4033 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5457 1.3188 -0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7953 -1.6371 -2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7152 -0.2634 1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2354 -1.7795 -2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8849 0.2425 2.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5416 0.9442 2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4514 -0.7347 2.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7166 -2.4438 -0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5781 -2.2801 1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6059 -0.4948 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5063 4.3407 -0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4704 -2.0795 -0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6101 -0.3148 0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4217 -1.0092 -1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2711 5.6983 -0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0308 -2.7009 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1727 -4.0510 0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0758 -3.3706 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2162 -4.7360 -0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0904 -3.5414 -1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 27 1 0 0 0 0 4 10 2 0 0 0 0 4 18 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 36 1 0 0 0 0 6 15 1 0 0 0 0 6 18 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 11 16 2 0 0 0 0 11 28 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 15 20 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 19 23 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 49795182 > 1 > 1 57 77 6 27 46 45 36 84 43 58 80 53 24 56 4 63 85 37 81 48 89 83 31 11 69 7 78 50 65 35 61 25 86 52 91 49 75 22 32 67 34 76 40 51 90 33 71 88 47 74 87 42 8 68 55 30 23 79 70 41 60 73 26 72 14 64 20 54 3 18 59 62 28 29 5 38 2 44 15 13 16 17 12 19 82 66 10 9 39 21 > 31 1 -0.08 10 0.41 11 -0.15 12 0.04 13 -0.15 14 -0.14 15 0.26 16 -0.15 17 0.14 18 0.72 19 0.37 2 -0.56 20 -0.15 21 0.14 22 -0.11 23 0.28 24 0.28 27 0.4 28 0.15 29 0.15 3 -0.87 30 0.15 36 0.4 37 0.15 4 -0.62 41 0.15 5 -0.87 6 -0.57 7 -0.14 8 0.51 9 -0.14 > 7 > 7 1 2 acceptor 1 3 donor 1 5 donor 4 4 5 6 18 cation 5 1 12 15 20 22 rings 6 4 6 10 12 15 18 rings 6 7 9 11 13 14 16 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 02F7D06E00000001 > 65.3968 > 35.598 > 10411042 1 18338233757034005182 10595046 47 18125719235290306679 10622 236 17844226631586346343 11265709 11 18338517431007571594 11991303 11 17321830751194313060 12107183 9 18270126682726425761 12166972 35 18272930527291862915 12236239 1 17987522683836228205 12342043 65 17315950855346337979 12516196 113 18409164381644699074 12553582 1 18335698283141622570 12788726 201 17756421561152005528 13009979 54 18060427884531133667 13533116 47 18340767147856953603 13540713 4 18196070176807929928 13631057 29 18191026691264963954 13757389 114 17471871203860096420 13785724 45 18341336595563260886 13911852 28 18338797806256630030 13955234 65 18266739271372672056 14114206 34 17387140766995215712 14117953 113 18201153231441664735 14739800 52 17202194308156997944 15042514 8 18050008788145976808 15250474 111 17912912070669562967 16992752 21 18267313041393392326 17492 89 18339363097283946699 17539 30 18048875200395373980 17818456 19 17845951627859334697 1813 80 18270974448782385198 18335252 114 18337093632976207149 19427546 20 17901956240931600788 20157964 124 18265049331429367597 20511986 3 17773307049283834781 20645477 70 18188764062941355035 21033648 29 17096908356906386013 21279426 13 18115293498268493669 2132832 1 18201720635238962593 21478907 32 18337669690257055648 22033318 11 18055102942030265993 23559900 14 18337106869115977203 3103668 31 17973159535303792613 3421961 26 18410571808004030328 437815 12 18334574599258056271 4409770 3 17758396275208900500 474 4 18050005794485414161 513202 73 18053105013059190494 5309563 4 18338232648674324222 59682541 52 18264476438621303959 5969126 39 18265614278595634310 6058803 2 18058173998038575121 6695519 79 17259925424878103259 70251023 43 18335980891577632114 77188 2 18410292480738353668 7970288 3 18339077078047662286 8272917 22 18266176321540660797 9971528 1 18412257363355327008 9981440 41 17473817806774991801 > 471.96 14.12 5.29 1.13 8.88 4.42 -0.36 -17.77 1.75 -11.55 1.01 1.51 -0.32 -0.59 > 990.623 > 268.5 > 2 5 10 $$$$