131753037 -OEChem-03252318053D 103107 0 1 0 0 0 0 0999 V2000 3.4528 0.2763 0.6787 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9786 -0.8663 -1.2593 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3014 -2.1852 -0.7733 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1073 -0.2783 1.0821 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0710 2.3212 0.0560 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1027 2.4216 -1.1668 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6105 2.5120 -0.7730 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1880 1.3884 0.2113 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6624 1.4766 0.5991 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8890 1.0204 -0.2088 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3151 2.2606 1.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1653 1.4718 -0.7267 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1442 1.2792 1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4665 1.2440 -2.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7037 2.5582 -2.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9012 0.8998 -1.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2210 2.6256 -1.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2391 0.2239 1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9715 3.5768 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2886 0.9566 0.3889 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6794 1.4290 -0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3834 2.7476 1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2700 0.1331 1.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0669 0.2143 0.3583 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9951 -0.3756 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2114 1.1623 1.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2530 -1.6486 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9125 -2.9973 0.1320 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2953 -0.3062 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1468 -4.2253 0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1096 -3.0828 -1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0349 -4.1620 2.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7583 -4.4418 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 -0.1422 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8192 -4.3435 -1.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7020 -0.6340 -0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1187 -0.5430 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0551 -1.4143 -0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5234 0.4138 0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3961 -1.3288 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8643 0.4993 1.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8007 -0.3720 0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9417 -1.7651 -1.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3355 3.3360 -1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4901 3.4773 -0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2969 0.4380 -0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2975 0.1825 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9507 2.0579 2.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8989 3.2573 1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0825 0.5429 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6184 1.4198 2.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5282 0.2526 1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8275 0.3728 -1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3722 1.5121 -3.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9646 3.4258 -2.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8669 1.6702 -2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5969 1.6122 -2.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1577 -0.1048 -2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3651 2.5690 -2.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0142 3.5941 -1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5623 -0.6833 0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7404 0.2072 2.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6150 3.6278 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3525 4.4832 0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6068 3.6608 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9215 1.7497 -0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2081 1.3820 -1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0360 2.3513 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 3.6640 0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6803 2.8774 1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8913 2.7075 2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5982 0.9187 2.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5050 -0.8092 2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8461 -0.7002 -0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9883 -0.3740 0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1823 -0.4018 -0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4663 0.5095 2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0346 2.1908 2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1753 0.9021 2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1389 -1.6046 1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2459 -1.6471 0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9147 -3.0018 0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7419 -5.1206 0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7314 -2.2465 -1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1502 -2.9818 -1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3164 -3.4052 2.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6932 -5.1254 2.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0060 -3.9439 2.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0896 -3.5996 0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8079 -4.5887 -0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2928 -5.3387 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8033 0.3622 1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1990 -5.2333 -1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7634 -4.4883 -1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0436 -4.2665 -2.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5153 -1.1544 -1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7500 -2.1656 -1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8337 1.1256 1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1672 1.2521 1.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2001 0.4392 1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6384 -2.5491 -2.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5052 -0.8414 -1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2043 -1.6185 -2.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 29 1 0 0 0 0 2 29 2 0 0 0 0 3 40 1 0 0 0 0 3 43 1 0 0 0 0 4 42 1 0 0 0 0 4100 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 46 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 47 1 0 0 0 0 11 13 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 16 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 17 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 18 23 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 66 1 0 0 0 0 21 24 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 22 69 1 0 0 0 0 22 70 1 0 0 0 0 22 71 1 0 0 0 0 23 24 1 0 0 0 0 23 72 1 0 0 0 0 23 73 1 0 0 0 0 24 74 1 0 0 0 0 25 27 1 0 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 26 77 1 0 0 0 0 26 78 1 0 0 0 0 26 79 1 0 0 0 0 27 28 1 0 0 0 0 27 80 1 0 0 0 0 27 81 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 82 1 0 0 0 0 29 34 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 83 1 0 0 0 0 31 35 1 0 0 0 0 31 84 1 0 0 0 0 31 85 1 0 0 0 0 32 86 1 0 0 0 0 32 87 1 0 0 0 0 32 88 1 0 0 0 0 33 89 1 0 0 0 0 33 90 1 0 0 0 0 33 91 1 0 0 0 0 34 36 2 0 0 0 0 34 92 1 0 0 0 0 35 93 1 0 0 0 0 35 94 1 0 0 0 0 35 95 1 0 0 0 0 36 37 1 0 0 0 0 36 96 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 97 1 0 0 0 0 39 41 2 0 0 0 0 39 98 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 99 1 0 0 0 0 43101 1 0 0 0 0 43102 1 0 0 0 0 43103 1 0 0 0 0 M END > 131753037 > 1.2 > 5 34 146 80 111 98 68 168 184 103 87 17 179 65 149 172 93 134 173 58 92 191 161 141 31 55 151 208 81 171 186 198 72 59 32 182 76 193 145 44 53 150 139 178 165 49 152 123 60 8 36 169 129 181 143 99 108 16 185 85 35 153 102 140 209 131 159 1 192 7 176 213 174 33 77 142 43 155 95 67 132 28 101 75 26 46 122 109 158 2 212 124 137 79 41 18 138 45 210 97 42 118 147 52 203 148 206 121 196 115 37 156 106 144 211 25 195 107 177 94 10 91 51 154 64 199 201 167 40 90 126 112 194 200 27 133 73 38 164 125 78 14 69 74 39 56 166 110 202 120 57 63 187 105 162 197 214 180 29 82 100 175 21 135 6 54 216 130 86 183 23 9 160 66 117 50 189 96 47 11 207 128 163 157 48 104 13 190 204 89 61 70 15 170 84 114 136 205 19 12 88 127 215 4 20 71 24 116 62 30 3 188 22 119 83 113 > 21 1 -0.43 100 0.45 2 -0.57 24 0.28 29 0.71 3 -0.36 34 -0.14 36 -0.18 37 0.03 38 -0.15 39 -0.15 4 -0.53 40 0.08 41 -0.15 42 0.08 43 0.28 92 0.15 96 0.15 97 0.15 98 0.15 99 0.15 > 13.2 > 12 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 35 hydrophobe 1 4 donor 3 30 32 33 hydrophobe 5 5 6 10 14 16 rings 6 20 25 27 28 30 31 hydrophobe 6 37 38 39 40 41 42 rings 6 5 6 7 8 11 13 rings 6 7 8 9 12 15 17 rings 6 9 12 18 21 23 24 rings > 43 > 7 > 3 > 1 > 0 > 0 > 1 > 5 > 07DA644D00000005 > 150.9551 > 61.123 > 10076449 9 18114184095220758364 10674148 151 12103552071074172798 11135609 99 18341895242502588469 11181472 205 10303819787475059772 11455722 242 18260267481549725334 11477941 20 16515680032048589717 12089408 11 16081373995834527308 1361 4 18336825282285844611 14040221 310 17458614598090394509 14202775 3 18130794405098133766 15065858 18 18341327796325277480 15152005 1 17974855283567849115 15461852 350 18113338592321796380 15538507 19 18411139151967711561 18603816 31 18335149704944599241 20105231 36 16988554689739193356 21362267 20 18411699868333463178 21362267 313 9223239534280197556 21781055 127 11671784923003958056 395649 100 18334295379403167179 4149490 64 18343020038856556896 4173938 188 18412821396532070322 4339292 15 18408881866826752707 4353968 344 17603862287036828677 44280117 145 18333450915496764501 45377200 153 18409166623522780234 54039377 194 18410572916211269887 6691757 9 16951142672717529024 9962374 69 17821450171218349124 > 861.44 43.05 4.9 1.89 134.98 5.22 0.23 41.66 2.3 -17.76 0.54 -1.67 0.1 1.64 > 1794.888 > 487.9 > 2 5 10 $$$$