60622003 -OEChem-05052410063D 49 51 0 0 0 0 0 0 0999 V2000 1.8500 2.8061 1.2008 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1221 0.6113 0.8767 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3818 -2.6928 -0.6434 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7345 -1.5092 0.2454 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6552 0.8719 -0.8799 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9013 1.1158 -0.5096 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3702 1.9246 -0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6528 -0.0237 -0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0795 2.0567 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 1.0809 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1911 0.6549 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9624 1.4109 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2584 -1.1238 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0075 0.2139 -0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9551 1.4588 -2.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2497 3.0500 0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5733 -1.7484 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1987 -0.6695 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2187 -1.9860 0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9677 -0.6485 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3719 1.2486 0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3870 -1.4001 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5676 -0.8063 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5600 0.5179 0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5999 -2.6708 1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6291 -2.9153 -2.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8959 -0.8281 0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7967 2.9169 -1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1733 1.4478 -1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2178 -1.3861 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3481 1.0707 -1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0589 1.7318 -2.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5110 0.7438 -2.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5497 2.3645 -2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3509 3.8810 0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2860 -1.1492 -0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8991 -2.8463 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0203 -0.4501 -0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4397 2.2816 0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4396 1.0446 1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9010 -2.3324 2.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4882 -2.7133 0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2129 -3.6925 1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5999 -3.9926 -2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6178 -2.5387 -2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8568 -2.4346 -2.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7296 -1.5357 0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7960 -0.5398 1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1546 0.0204 0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 10 2 0 0 0 0 3 22 1 0 0 0 0 3 26 1 0 0 0 0 4 23 1 0 0 0 0 4 27 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 16 2 0 0 0 0 11 12 1 0 0 0 0 11 18 2 0 0 0 0 11 21 1 0 0 0 0 13 19 1 0 0 0 0 13 30 1 0 0 0 0 14 20 2 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 24 2 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 60622003 > 1 > 2 103 23 70 63 85 135 80 117 111 5 128 110 93 48 113 38 52 125 126 86 109 105 77 10 62 133 88 34 27 99 72 92 40 122 94 65 4 115 134 91 57 131 108 44 96 35 55 127 37 53 60 8 104 3 114 7 29 59 98 51 47 32 28 76 12 45 24 82 69 13 130 1 101 64 90 36 97 120 42 6 102 54 132 58 121 16 87 49 136 124 26 74 66 118 61 119 19 68 123 106 84 83 56 89 39 95 71 15 43 67 11 21 30 129 33 107 14 17 79 73 20 112 46 41 116 50 22 75 78 18 9 100 81 31 25 > 35 1 -0.08 10 0.57 11 0.05 12 0.33 13 -0.15 14 -0.15 15 0.3 16 -0.11 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 0.08 24 -0.15 25 0.14 26 0.28 27 0.28 3 -0.36 30 0.15 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 5 -0.48 6 -0.57 7 0.24 8 0.12 9 0.05 > 7 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 5 1 6 9 12 16 rings 6 11 18 21 22 23 24 rings 6 8 13 14 17 19 20 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 039D04B300000002 > 104.3953 > 35.528 > 10669705 162 18341325592621771045 10669705 251 18264496250979334467 11409948 8 18341322406209731360 117089 54 17913500039034486230 11796584 16 18187917322881808956 11828532 37 17823992336290842019 11963148 33 18337100190991113882 11991303 11 13334743466024247641 12342043 65 18262517108816645769 12623949 98 17774735143247523190 12633257 1 15410604904620040153 12778500 126 12679190380137746588 13402501 40 18335139808496371347 13533116 47 18201158857611328241 13673619 4 18259705623087391213 13685833 64 18410572894251168905 13782708 43 18334855069766164479 13955234 65 18056754557986188040 14211702 104 18342183232622836333 14216079 64 18261956349544328915 14251751 18 18187083970714573701 14420673 8 18260550052686777187 14556957 393 14273447060151572895 15183329 4 16370722634412120177 15352257 5 18408041823158719443 15510800 12 18339927022131484878 15537594 2 17988638627434113244 17492 89 17912926085558714822 17627616 140 17677604272843707923 1768 124 18201158853485386759 18335252 98 18335420210269302248 18643901 69 17749105600450324263 2026 5 18335417994024648835 21033650 10 16878500121044833117 21049683 271 18410012165856948196 21130935 74 18122350349069822755 21267235 1 18272368647297085260 21623969 137 18343863307975905414 21682296 61 18409733993672268491 22149856 69 18272376364857749976 23424784 1240 18270966748006555566 23559900 14 18115020935264941541 23569917 315 18266744590009526570 25122255 55 18335145297585641491 2747138 104 18273491257190336320 3004659 81 17749105612502146376 3089732 80 18407760348103004459 314194 84 18060126648637039420 3178227 256 18059850702032208160 3383291 50 18333733554853010307 4073 2 18337387145691518312 4107672 100 17240755143733162061 437815 12 18410293618867380577 439807 62 18113615668624293971 4461854 278 17632577163273978838 46194498 28 17968373549754980060 465052 167 18342459270060531332 5104073 3 18059288752173300800 54583773 228 18187651336928454140 59682541 35 18272075103699416552 6009941 240 18340482249807827205 636775 8 18339367371314060990 6431902 208 18271238335699103044 86090 222 18409733962880010818 8863177 126 18336825407039622123 9831232 110 18333170574755027079 999808 66 18409446990539709599 > 531.93 21.83 3.34 1.34 7.16 0.23 -0.54 19.2 4.19 -0.97 -0.02 0.61 0.17 4.02 > 1127.376 > 301.9 > 2 5 10 $$$$