60244537 -OEChem-05052423403D 44 45 0 1 0 0 0 0 0999 V2000 4.6232 -2.7054 0.3850 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1550 -1.8231 -0.1619 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0812 -0.5601 2.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7705 0.3594 0.1111 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9978 -1.0629 -0.7736 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3806 1.1663 0.4489 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4195 2.4706 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6077 3.4981 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6574 0.3665 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5670 4.7700 -0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0428 -0.0813 -0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4473 0.0783 1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6040 5.7811 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 -0.4458 1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2179 -0.8174 -1.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6224 -0.6577 1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0077 -1.1056 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5947 -1.1920 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3520 -2.0386 1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0577 -1.8156 -0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4891 -2.2499 -1.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7733 -1.9349 -2.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2873 1.4410 1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4164 2.9250 -0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2497 2.2630 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4077 3.7482 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6138 3.0640 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 4.5229 -1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4294 5.2234 -0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0920 0.3533 -0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4372 0.1305 -1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1607 0.4195 2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6153 5.3691 -0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5565 6.6826 -0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4299 6.0734 0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4574 -1.1349 -2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2337 -0.8792 2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2312 -2.2951 2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4297 -2.8062 -1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7388 -2.9390 -1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6693 -1.3982 -2.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8131 -1.6061 -2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7640 -2.9686 -2.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2958 -1.3117 -3.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 17 1 0 0 0 0 2 21 1 0 0 0 0 3 14 2 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 30 1 0 0 0 0 5 18 1 0 0 0 0 5 20 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 12 16 2 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 18 19 2 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 21 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 22 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > 60244537 > 0.8 > 1 8 190 187 205 106 50 121 105 132 65 195 90 133 151 161 45 207 197 14 142 140 155 129 113 141 169 102 183 172 60 154 202 63 201 86 184 22 145 165 178 191 144 198 127 147 47 32 208 67 152 209 163 158 148 146 37 23 81 20 99 34 62 176 171 43 59 120 51 175 98 170 204 27 173 83 149 97 123 104 135 26 166 16 119 55 192 54 82 84 115 181 168 210 13 199 164 38 42 68 33 185 112 89 196 35 18 139 87 194 28 213 137 76 9 211 182 138 131 214 100 96 117 162 10 189 74 11 128 150 53 48 12 88 5 36 72 111 78 215 126 103 2 71 136 174 25 156 58 177 24 130 40 3 73 6 122 116 203 70 52 46 180 19 66 95 29 44 143 80 93 159 15 157 41 85 212 75 30 134 94 108 4 114 101 31 124 167 77 110 7 118 69 186 64 91 188 107 79 200 92 125 109 153 39 57 179 206 61 56 160 17 21 193 49 > 24 1 -0.08 11 -0.15 12 -0.15 14 0.72 15 -0.15 16 -0.15 17 0.08 18 0.14 19 -0.11 2 -0.36 20 0.2 21 0.28 22 0.18 3 -0.57 30 0.37 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 4 -0.73 5 -0.57 6 0.44 9 -0.14 > 8 > 7 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 5 1 5 18 19 20 rings 6 9 11 12 15 16 17 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0397423900000001 > 41.3051 > 35.522 > 12363563 72 18409162186589174947 12553582 1 18335990774355798795 12633257 1 14476955740129588111 12714826 92 17914333481405310602 12788726 201 17827914023356592145 12839892 36 10951469549458109517 12892183 10 15626220191267835427 13009979 54 17917165952233685715 13540713 5 17987253286455403233 13757389 114 17909567068334663765 13955234 65 18122065566203233953 13968360 50 17761761163305423085 14178000 29 18342739632761856111 14251764 38 12109228917558821734 15842332 3 17915761953563828673 17539 30 18121491362950479469 1813 80 18343585135449146095 18222031 100 18343299266958619279 18915476 22 17974010853813942777 193927 3 18202284719074773203 20101258 96 18265344914973031104 20388580 30 18340764935690287635 20645477 70 18118952827637360263 20671657 53 18409722963473410179 20693207 138 17677330658005041435 21033648 29 8718532944020884174 21304303 282 17109278656560127108 22849341 161 18338817632273983953 22907989 373 18046907078517796700 23559900 14 18337662127215331907 23598288 3 17757004306636190936 3057174 1 17615413996394723300 4017518 198 17694791014677241156 6025842 7 17977091685489799589 621550 5 17845936226053389328 6669772 16 17763192731903564884 77188 2 18409441479664619764 7970288 3 18411696569613820431 9981440 41 12613339589057023188 > 434.9 9.97 5.73 1.66 2.19 14.32 0.09 -14.85 3.57 -3.15 1.63 -0.67 -1.05 -0.67 > 885.273 > 255.6 > 2 5 10 $$$$