68453582 -OEChem-04252423443D 52 54 0 1 0 0 0 0 0999 V2000 5.1141 -1.1564 -1.9550 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5182 -1.5989 2.5437 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 3.4374 0.9778 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 0.6858 -1.2024 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0135 -1.4742 1.6965 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 2.7985 -0.8717 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 1.4399 -0.7063 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1139 -1.5055 -0.4015 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2808 -0.0488 -0.5509 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9838 -2.4314 -0.7185 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3181 2.5531 -0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9457 0.1231 -0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7454 2.6933 0.9300 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0860 -0.9532 -0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0253 -0.4181 -0.2281 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9747 1.6805 -0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8546 0.4850 -1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3418 -0.7511 -1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7238 -1.3208 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 3.4294 1.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3124 -0.9252 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6631 -2.2130 -0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3015 0.2123 -1.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0325 0.1177 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1817 -1.9676 2.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9935 -0.8139 -0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9113 0.4693 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8330 -1.3939 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7506 -0.1109 2.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7115 -1.0425 1.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1873 2.4014 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8588 3.4849 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9468 1.7218 1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5950 0.3317 0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 -1.6275 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4541 -2.4585 -0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5057 4.4308 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0339 3.5700 2.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2553 2.8799 1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0219 -0.0974 0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7790 -1.6971 -0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0673 -3.1123 -0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7169 -0.5198 -2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3946 0.6240 -2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0213 1.0325 -1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2250 3.5099 1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9039 -1.1605 2.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6343 -2.7692 1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8953 -2.3731 3.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1747 1.2005 1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5809 -2.1191 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6579 0.1640 3.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 30 1 0 0 0 0 3 13 1 0 0 0 0 3 46 1 0 0 0 0 4 17 1 0 0 0 0 4 24 1 0 0 0 0 5 21 1 0 0 0 0 5 25 1 0 0 0 0 6 16 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 36 1 0 0 0 0 9 12 2 0 0 0 0 9 19 1 0 0 0 0 10 19 2 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 13 20 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 22 2 0 0 0 0 15 21 1 0 0 0 0 15 23 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 35 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 M END > 68453582 > 1 > 1 66 76 80 124 129 88 105 114 126 38 18 75 68 137 58 36 116 117 25 83 82 72 47 107 139 133 42 135 3 71 98 65 32 27 56 111 59 60 96 30 123 112 70 93 45 50 122 125 35 91 130 109 12 53 81 37 136 69 106 63 31 120 13 131 15 7 28 128 41 87 79 103 74 97 44 94 9 90 26 110 46 102 121 78 77 43 132 52 104 33 22 51 40 73 48 108 89 85 5 24 118 138 92 34 61 115 119 127 8 57 86 101 55 23 4 21 49 113 134 100 64 95 19 39 99 10 84 17 67 29 62 16 54 11 6 20 14 2 > 35 1 -0.19 10 -0.62 11 0.3 12 0.43 13 0.28 14 0.03 15 0.37 16 0.62 17 0.09 18 -0.18 19 0.72 2 -0.19 21 0.28 22 0.16 24 0.08 25 0.28 26 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.19 35 0.15 36 0.4 4 -0.16 42 0.15 46 0.4 5 -0.56 50 0.15 51 0.15 52 0.15 6 -0.57 7 -0.48 8 -0.87 9 -0.62 > 8 > 10 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 4 8 9 10 19 cation 6 24 26 27 28 29 30 rings 6 7 12 14 16 17 18 rings 6 9 10 12 14 19 22 rings > 30 > 1 > 1 > 0 > 0 > 0 > 1 > 5 > 041484CE00000001 > 84.6799 > 50.781 > 10319926 262 18058439904028135910 11456790 92 18337687390750810707 11646440 116 18272094915719018019 117089 54 17971753273281389002 12166972 35 17822018643982430301 12236239 1 17603300428168214710 12422481 6 18059870445463987769 12788726 201 18341342166410241052 13140716 1 18197775715897964111 13782708 43 17676769894205771915 14178342 30 18198346165144177308 14705955 166 17632569419004104976 14767858 380 9007062353101959555 14955137 171 18269283507589649899 15131766 46 14260483895364087378 15475509 35 17240758540229145907 17980427 23 16486977340971540565 1979834 28 18059586796849204062 19841028 212 16878491334068831842 20642791 105 18338794512212211269 21033648 29 17130970011637834474 21344244 181 13479130190126767329 22182313 1 18200315394484488574 22223350 30 18054785354572936235 23522609 53 16806472226525662877 23559900 14 18200880690181143148 23845131 108 17409946725562669849 25147074 1 18261406541911486428 3004659 81 18260833717653684718 3680242 22 18340207504701146545 392239 28 17632292380739582249 4340502 62 14620802621392163911 465052 167 17894914048632600422 5104073 3 18126571356427767435 58260988 647 15936404507548278192 6004065 56 17773297123666668399 7226269 152 18413101771369288421 8863177 126 17532100577796637019 > 559.44 15.89 3.23 1.99 3.4 3.13 -1.15 -11.88 -9.43 2.44 -0.95 -0.47 -0.42 0.18 > 1192.287 > 311.2 > 2 5 10 $$$$