3202856 -OEChem-05092405053D 59 62 0 1 0 0 0 0 0999 V2000 4.8193 2.2513 0.6705 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0842 -3.2580 2.9738 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1705 1.0158 1.8115 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9973 -1.2961 0.4963 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2852 2.3061 0.2335 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7589 -0.6954 0.0059 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7272 3.3540 1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1181 3.0725 1.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9169 4.6768 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0696 3.5304 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3127 4.5909 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5369 1.2136 0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1659 0.2895 -0.4990 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3860 -0.3448 -1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3909 -0.7177 -2.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2258 -1.9746 0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1714 -0.4829 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5186 -0.5559 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6298 0.8985 -0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5284 -1.3017 -3.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1908 -0.5009 -3.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6561 -1.1400 -0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 -2.0064 1.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6357 -3.1630 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6609 -1.5128 -2.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1304 1.0294 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2017 -3.2267 1.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1271 -4.3831 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7916 -4.4151 1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0914 0.2731 -0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4106 0.7025 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4076 1.7705 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9961 3.4526 1.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2880 3.6805 2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2791 2.0240 1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1481 4.8697 -0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8943 5.5034 1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3270 2.6882 -0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0045 3.9207 0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8186 5.5613 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2515 4.2907 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5622 2.3632 -0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3128 0.9342 -1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5838 -0.2521 0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 1.6684 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3547 1.0344 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5498 -1.5968 -4.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 0.5686 -3.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3181 -0.9582 -4.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7011 -0.9556 -2.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5409 -1.2968 -0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0096 -1.1214 2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3440 -3.1526 -0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5473 -1.9656 -2.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4445 -5.3083 -0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1883 -5.3649 1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8653 -0.5473 -1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3156 0.2516 -1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2624 2.2915 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 32 1 0 0 0 0 2 27 1 0 0 0 0 3 12 2 0 0 0 0 4 17 2 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 42 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 19 26 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 25 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 25 2 0 0 0 0 22 51 1 0 0 0 0 23 27 1 0 0 0 0 23 52 1 0 0 0 0 24 28 2 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 30 2 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > 3202856 > 1 > 1 44 46 66 102 85 65 133 111 94 130 171 182 110 99 96 132 134 163 160 112 93 164 121 169 28 67 126 137 175 78 144 142 58 100 177 154 81 135 140 113 88 125 147 122 54 29 4 106 107 172 128 184 101 61 176 131 13 63 118 115 151 148 145 108 19 15 82 138 41 89 146 45 47 119 98 70 75 183 167 165 155 51 57 136 69 124 3 185 40 141 30 168 42 161 17 79 11 150 129 173 97 114 68 180 179 33 103 5 50 181 76 84 20 59 77 74 34 178 25 80 104 105 21 152 35 91 166 12 64 43 170 26 162 159 38 55 156 86 24 27 127 174 7 60 139 37 16 14 109 73 31 153 117 6 186 149 8 143 92 95 23 62 56 2 83 157 18 72 87 123 116 53 32 22 71 39 158 10 52 90 9 48 120 36 49 > 40 1 -0.08 12 0.57 13 0.5 14 -0.14 15 -0.14 16 0.12 17 0.57 18 -0.15 19 0.24 2 -0.19 20 -0.15 21 0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.14 27 0.19 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.11 4 -0.57 42 0.37 44 0.15 47 0.15 5 -0.73 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.48 7 0.3 > 10 > 7 1 3 acceptor 1 4 acceptor 1 5 donor 5 1 26 30 31 32 rings 5 7 8 9 10 11 rings 6 14 15 18 20 22 25 rings 6 16 23 24 27 28 29 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0030DF2800000001 > 102.7424 > 35.523 > 10032420 55 18341877598281603569 10871710 139 18342736325516037261 11115154 58 17914032438974364173 11421498 54 18340750582342387311 11582403 64 17910418111708288943 12058002 1 18263098711032111566 12293681 160 18194657428191912565 12293681 4 18268148845305691966 12788726 201 18341319072201928152 13140716 1 17976262662175416384 13149001 5 17687436358963173127 133893 2 17534600643635909258 13583140 156 17396432611234362745 140371 6 18265053716338081420 15219462 58 18338251418161345806 15324884 4 16238694682514471994 15684973 49 18198880579862729418 16114785 44 18342182184392613577 17980427 26 17828483570210740815 19319366 153 18195243317418085665 20600515 1 17694823925871543634 20642791 268 17047138043376863730 21033650 10 18129679551403629388 21304303 282 18409719647648160420 21639891 77 17828192526121008058 21756936 100 18410580565785400608 23419403 2 17470723776833055223 23558518 356 18409737227096788366 23559900 14 18193831777355277576 23845131 108 18189624847280780521 283562 15 18411129255988326909 3380486 145 17836369624441130066 3552219 110 16955661884481830736 394222 165 17837213671081720881 508706 21 18341051917348374408 57527306 92 18059579152582422267 59755656 520 18260838055665650384 6669772 16 18123485877222333844 7288768 16 18187370887087722818 > 633.42 9.25 6.33 2.47 19.73 1.99 -1.19 8.21 -1.93 -7.23 3.93 -2.55 -2.05 -0.91 > 1353.908 > 352.9 > 2 5 10 $$$$