REMARK Name = BDB038332 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.673 -2.108 0.409 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -2.342 -1.995 0.269 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.850 -0.937 -0.418 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -2.686 0.022 -0.976 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -4.077 -0.105 -0.858 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -4.564 -1.216 -0.169 0.00 0.00 +0.052 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.448 -0.862 -0.528 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.304 0.074 -1.222 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -0.030 1.025 -1.904 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.713 -0.285 -1.012 0.00 0.00 +0.043 A ATOM 11 C LIG 1 2.845 0.351 -1.490 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.092 -0.185 -1.143 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.151 -1.351 -0.339 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.990 -1.987 0.139 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.767 -1.426 -0.216 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.378 -1.860 0.131 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.059 -3.217 1.002 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.375 -4.264 0.464 0.00 0.00 -0.166 F ATOM 19 F LIG 1 4.324 -3.669 1.218 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.516 -3.014 2.234 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.369 0.465 -1.641 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.309 0.786 -0.559 0.00 0.00 -0.298 NA ATOM 23 C LIG 1 7.657 1.040 -1.099 0.00 0.00 +0.088 C ATOM 24 C LIG 1 8.533 1.951 -0.212 0.00 0.00 +0.000 C ATOM 25 C LIG 1 10.016 1.733 -0.500 0.00 0.00 +0.009 C ATOM 26 C LIG 1 8.212 1.731 1.265 0.00 0.00 +0.006 C ATOM 27 C LIG 1 6.727 1.984 1.543 0.00 0.00 +0.016 C ATOM 28 C LIG 1 5.847 1.885 0.291 0.00 0.00 +0.085 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 -4.982 0.905 -1.449 0.00 0.00 -0.007 A ATOM 30 C LIG 1 -5.966 1.604 -0.707 0.00 0.00 +0.027 A ATOM 31 C LIG 1 -6.760 2.577 -1.347 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -6.614 2.845 -2.707 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.667 2.150 -3.448 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -4.860 1.196 -2.825 0.00 0.00 +0.009 A BRANCH 30 35 ATOM 35 C LIG 1 -6.180 1.369 0.723 0.00 0.00 +0.164 A ATOM 36 N LIG 1 -7.350 0.922 1.293 0.00 0.00 -0.317 N ATOM 37 C LIG 1 -8.570 0.558 0.624 0.00 0.00 +0.152 C ATOM 38 C LIG 1 -7.117 0.822 2.629 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -5.878 1.166 2.885 0.00 0.00 -0.138 NA ATOM 40 N LIG 1 -5.289 1.508 1.689 0.00 0.00 -0.129 NA ENDBRANCH 30 35 ENDBRANCH 5 29 BRANCH 1 41 ATOM 41 N LIG 1 -4.117 -3.196 1.175 0.00 0.00 -0.329 N ATOM 42 H LIG 1 -3.249 -3.669 1.427 0.00 0.00 +0.147 HD BRANCH 41 44 ATOM 43 C LIG 1 -5.129 -3.977 3.245 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -4.825 -2.763 2.381 0.00 0.00 +0.099 C ENDBRANCH 41 44 ENDBRANCH 1 41 TORSDOF 8