53340659 -OEChem-05032423233D 69 73 0 1 0 0 0 0 0999 V2000 -1.6146 2.9201 1.7144 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0162 -1.0762 2.9976 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0024 -0.4735 -1.5456 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2419 1.7140 1.0053 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6721 0.2079 1.5761 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7698 1.3566 -0.3443 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6043 -1.8975 0.7574 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0506 0.0781 -0.0973 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4018 -1.9181 -1.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9249 3.5554 -1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6955 0.5174 2.6350 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6162 2.1899 -0.5453 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9013 1.7883 2.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9555 0.9934 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4368 0.8052 0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0070 2.3121 0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6726 4.4412 -1.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9587 4.3097 -0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5402 3.3384 -2.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7675 -0.6739 2.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7953 -0.5655 1.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8696 0.0731 -0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8092 -0.7901 0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1381 -0.6493 -0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4127 -1.7331 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2323 -0.2122 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0479 -0.4927 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6540 -2.3141 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1999 -1.2555 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4015 -2.5383 -0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6978 -0.0112 -2.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3380 -3.5160 -0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4916 -1.4015 0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0378 -2.0436 -2.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6938 -0.8028 -2.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6180 -3.6378 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1878 -2.5981 0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2599 0.6983 3.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9782 1.6619 -1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1680 1.9984 3.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5780 2.6509 2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9021 1.5517 -0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4586 0.0266 -0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8367 0.1660 -0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9602 1.7683 0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0908 3.9396 -1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9137 5.3923 -1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2273 4.6748 -0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8506 3.7187 -0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3146 5.1962 -0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5409 4.6964 0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7472 4.2941 -3.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4857 2.7877 -2.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8582 2.7734 -3.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3377 -1.5544 3.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2015 -0.9578 2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0525 -0.4390 3.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5057 1.7051 0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5985 -2.6962 1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7706 -2.4844 -1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3504 0.7484 0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6667 -3.5010 -0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4375 0.9515 -2.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8952 -4.3259 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9478 -0.5992 1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8150 -2.6368 -2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2062 -0.4450 -3.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1766 -4.5585 -0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1846 -2.7162 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 21 2 0 0 0 0 3 22 2 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 5 21 1 0 0 0 0 6 12 1 0 0 0 0 6 22 1 0 0 0 0 6 58 1 0 0 0 0 7 23 1 0 0 0 0 7 25 1 0 0 0 0 7 59 1 0 0 0 0 8 23 2 0 0 0 0 8 27 1 0 0 0 0 9 24 1 0 0 0 0 9 28 1 0 0 0 0 9 60 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 30 2 0 0 0 0 26 29 1 0 0 0 0 26 61 1 0 0 0 0 27 31 2 0 0 0 0 28 29 1 0 0 0 0 28 32 2 0 0 0 0 29 33 2 0 0 0 0 30 34 1 0 0 0 0 30 62 1 0 0 0 0 31 35 1 0 0 0 0 31 63 1 0 0 0 0 32 36 1 0 0 0 0 32 64 1 0 0 0 0 33 37 1 0 0 0 0 33 65 1 0 0 0 0 34 35 2 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 37 2 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 M END > 53340659 > 1.2 > 1 37 155 139 10 39 51 141 103 72 101 115 114 55 88 110 19 130 169 83 137 99 151 34 168 71 4 123 142 173 145 40 138 113 160 96 149 36 109 124 17 62 68 129 119 21 159 57 48 16 125 118 97 134 14 78 89 100 163 95 156 165 164 11 86 121 65 41 90 167 128 120 170 146 158 81 161 126 80 98 172 150 162 104 49 157 93 30 45 154 143 77 94 5 46 61 136 105 74 107 24 29 112 32 75 25 2 59 28 73 153 133 31 91 135 8 64 111 7 26 54 127 85 69 122 76 52 56 66 171 92 117 42 23 6 131 108 84 102 38 148 87 70 82 50 20 140 12 144 174 22 58 60 63 166 35 9 132 79 53 67 13 147 3 116 44 106 152 27 15 33 47 43 18 > 43 1 -0.57 11 0.3 12 0.36 13 0.3 14 0.3 15 0.3 16 0.57 2 -0.57 21 0.71 22 0.71 23 0.1 24 -0.24 25 -0.15 26 -0.15 27 0.23 28 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.66 5 -0.66 58 0.37 59 0.27 6 -0.73 60 0.27 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 0.03 8 -0.57 9 0.03 > 9.2 > 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 1 7 donor 1 9 cation 1 9 donor 3 7 8 23 cation 4 10 17 18 19 hydrophobe 5 7 8 23 25 27 rings 5 9 24 26 28 29 rings 6 25 27 30 31 34 35 rings 6 28 29 32 33 36 37 rings 6 4 5 11 13 14 15 rings > 37 > 1 > 1 > 0 > 0 > 0 > 1 > 44 > 032DE9F300000001 > 93.4146 > 71.246 > 10169797 241 17417514840881186338 10190206 1 17458923573742252658 11607047 141 17916874646166927769 117089 54 18337959012377192099 11991303 11 17389918103972360597 12013929 27 18270410382802476046 12107183 9 12607394503662490984 12342043 65 18060129959977508744 131258 43 18189064246759164645 13673619 4 18202282515302252713 13690498 29 18336262357996361884 13692115 46 18337095780074616893 13757389 114 18118119170127845909 13782708 43 17988351637371182446 13785724 45 18337385071886718821 14040222 275 18260838136594757067 14347424 109 15123505935014044002 15324884 4 17841956032157597248 15350500 185 8070034341733856627 15361156 5 17895480224459830569 15705408 1 17606388007375110861 16991971 28 18335140951327171079 16994733 274 12540689362441287499 19246450 95 13542195922158890843 19304144 158 9583252630552015795 20501277 180 8068382906110155799 20505436 4 17463134543888955145 21585481 104 15937232405972302167 21585481 151 18059580226087551255 21716022 299 18115878575646141109 24180151 248 18338509858923187392 249057 25 16950832602000925104 25269216 80 18411991235114442742 255183 451 18262795315407328821 3388396 114 16515686611542958644 3862424 121 18343306976683138246 393628 179 10737282485059817703 397638 26 11527955551341321095 4107672 100 18187079504402617613 437795 70 18335979891072779531 4408954 64 17774455979015835715 44344687 77 17968953023011656033 44880168 125 17774713251461916895 45266715 3 17605849233909338348 474113 269 17773582997365571687 4756326 101 11963664586337526742 5372103 7 13479132423567887030 57816373 69 17985817366997842943 6058803 2 17098881756217544032 6201320 77 17203338758290971966 6700243 42 18269565931696182932 6703917 75 17836930001931739513 > 713.95 23.73 4.95 2.61 8.17 4.19 1.14 -33.21 -11.39 -8.53 -2.25 4.16 0.5 1.37 > 1556.166 > 385.8 > 2 5 10 $$$$