REMARK Name = BDB038333 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.232 2.255 0.239 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -1.895 2.112 0.192 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.369 1.062 -0.481 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -2.174 0.126 -1.118 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -3.565 0.269 -1.076 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -4.087 1.376 -0.403 0.00 0.00 +0.052 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.035 0.966 -0.489 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.817 -0.036 -1.045 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.510 -1.061 -1.624 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.216 0.341 -0.798 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.367 -0.333 -1.163 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.598 0.230 -0.799 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.621 1.456 -0.087 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.439 2.130 0.276 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.234 1.543 -0.097 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.831 2.007 0.141 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.470 3.425 1.041 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.834 4.430 0.378 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.847 3.324 2.247 0.00 0.00 -0.166 F ATOM 20 F LIG 1 4.724 3.883 1.302 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.897 -0.458 -1.173 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.736 -0.759 -0.004 0.00 0.00 -0.294 NA ATOM 23 C LIG 1 6.173 -1.830 0.851 0.00 0.00 +0.113 C ATOM 24 C LIG 1 6.285 -3.242 0.251 0.00 0.00 +0.175 C ATOM 25 O LIG 1 7.640 -3.558 -0.091 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 8.179 -2.589 -0.997 0.00 0.00 +0.175 C ATOM 27 C LIG 1 8.099 -1.169 -0.411 0.00 0.00 +0.113 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 28 ATOM 28 C LIG 1 -4.457 -0.723 -1.706 0.00 0.00 -0.007 A ATOM 29 C LIG 1 -5.429 -1.447 -0.972 0.00 0.00 +0.027 A ATOM 30 C LIG 1 -6.289 -2.337 -1.634 0.00 0.00 +0.012 A ATOM 31 C LIG 1 -6.179 -2.543 -3.009 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -5.213 -1.856 -3.736 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -4.364 -0.954 -3.092 0.00 0.00 +0.009 A BRANCH 29 34 ATOM 34 C LIG 1 -5.574 -1.304 0.476 0.00 0.00 +0.164 A ATOM 35 N LIG 1 -4.699 -1.778 1.421 0.00 0.00 -0.317 N ATOM 36 C LIG 1 -3.502 -2.550 1.217 0.00 0.00 +0.152 C ATOM 37 C LIG 1 -5.192 -1.390 2.629 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -6.312 -0.731 2.455 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -6.562 -0.690 1.102 0.00 0.00 -0.129 NA ENDBRANCH 29 34 ENDBRANCH 5 28 BRANCH 1 40 ATOM 40 N LIG 1 -3.696 3.357 0.958 0.00 0.00 -0.329 N ATOM 41 H LIG 1 -2.862 3.784 1.357 0.00 0.00 +0.147 HD BRANCH 40 43 ATOM 42 C LIG 1 -4.984 4.294 2.796 0.00 0.00 +0.024 C ATOM 43 C LIG 1 -4.708 3.050 1.966 0.00 0.00 +0.099 C ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 8