REMARK Name = BDB035438 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.698 -1.202 -0.063 0.00 0.00 -0.025 A ATOM 2 C LIG 1 -2.329 -1.383 0.242 0.00 0.00 +0.049 A ATOM 3 C LIG 1 -1.367 -0.426 -0.088 0.00 0.00 +0.132 A ATOM 4 N LIG 1 -1.719 0.712 -0.705 0.00 0.00 -0.198 NA ATOM 5 C LIG 1 -3.016 0.919 -0.980 0.00 0.00 +0.217 A ATOM 6 C LIG 1 -4.018 0.011 -0.686 0.00 0.00 +0.072 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.006 -0.636 0.213 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.024 0.244 -0.120 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.027 1.304 -0.718 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.262 -0.347 0.408 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.554 0.140 0.332 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.580 -0.600 0.942 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.263 -1.822 1.581 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.942 -2.310 1.645 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.948 -1.544 1.043 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.478 -1.794 0.939 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.611 -3.608 2.332 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.070 -4.520 1.478 0.00 0.00 -0.166 F ATOM 19 F LIG 1 1.698 -3.444 3.328 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.686 -4.215 2.903 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.023 -0.139 0.864 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.148 1.291 1.144 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 5.773 1.480 2.073 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.515 1.792 0.938 0.00 0.00 +0.017 C ATOM 25 C LIG 1 7.835 1.864 -0.582 0.00 0.00 +0.022 C ATOM 26 C LIG 1 8.332 3.305 -0.346 0.00 0.00 +0.004 C ATOM 27 C LIG 1 7.419 3.347 0.899 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.555 1.224 1.884 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 31 ATOM 29 C LIG 1 -6.335 -1.720 1.663 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -5.057 -2.571 1.813 0.00 0.00 +0.051 C ATOM 31 C LIG 1 -4.776 -2.345 0.285 0.00 0.00 +0.060 C ATOM 32 C LIG 1 -6.309 -2.060 0.158 0.00 0.00 +0.051 C BRANCH 31 33 ATOM 33 C LIG 1 -4.368 -3.679 -0.466 0.00 0.00 +0.144 A ATOM 34 N LIG 1 -4.423 -3.927 -1.811 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -4.862 -3.040 -2.853 0.00 0.00 +0.151 C ATOM 36 C LIG 1 -3.953 -5.192 -1.977 0.00 0.00 +0.224 A ATOM 37 N LIG 1 -3.606 -5.689 -0.812 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -3.867 -4.733 0.143 0.00 0.00 -0.134 NA ENDBRANCH 31 33 BRANCH 29 40 ATOM 39 C LIG 1 -7.363 0.472 1.896 0.00 0.00 +0.194 C ATOM 40 O LIG 1 -6.192 -0.325 2.012 0.00 0.00 -0.380 OA ENDBRANCH 29 40 ENDBRANCH 1 31 BRANCH 5 41 ATOM 41 O LIG 1 -3.411 2.082 -1.610 0.00 0.00 -0.473 OA BRANCH 41 42 ATOM 42 C LIG 1 -2.345 2.992 -1.874 0.00 0.00 +0.175 C ATOM 43 C LIG 1 -1.596 2.658 -3.162 0.00 0.00 +0.044 C ATOM 44 C LIG 1 -0.967 3.979 -3.588 0.00 0.00 +0.004 C ATOM 45 C LIG 1 -1.823 5.077 -2.958 0.00 0.00 +0.004 C ATOM 46 C LIG 1 -2.938 4.359 -2.211 0.00 0.00 +0.044 C ENDBRANCH 41 42 ENDBRANCH 5 41 TORSDOF 10