REMARK Name = BDB034536 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.422 -1.412 0.377 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -2.284 -0.725 -0.250 0.00 0.00 +0.079 C ATOM 3 C LIG 1 -2.912 0.553 -0.817 0.00 0.00 +0.068 C ATOM 4 C LIG 1 -4.014 0.889 0.185 0.00 0.00 +0.192 C ATOM 5 C LIG 1 -4.559 -0.506 0.526 0.00 0.00 +0.151 C ENDROOT BRANCH 1 10 ATOM 6 O LIG 1 -3.542 -6.782 0.999 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 -3.591 -5.575 0.790 0.00 0.00 +0.244 C ATOM 8 C LIG 1 -4.854 -4.790 0.622 0.00 0.00 +0.187 C ATOM 9 C LIG 1 -4.661 -3.414 1.232 0.00 0.00 +0.095 C ATOM 10 C LIG 1 -3.434 -2.773 0.610 0.00 0.00 +0.117 C ATOM 11 N LIG 1 -2.384 -3.505 0.349 0.00 0.00 -0.169 NA ATOM 12 N LIG 1 -2.443 -4.843 0.591 0.00 0.00 -0.205 N ATOM 13 H LIG 1 -1.561 -5.347 0.580 0.00 0.00 +0.177 HD BRANCH 8 14 ATOM 14 C LIG 1 -5.997 -5.515 1.270 0.00 0.00 +0.401 C ATOM 15 F LIG 1 -6.264 -6.699 0.684 0.00 0.00 -0.170 F ATOM 16 F LIG 1 -5.800 -5.717 2.589 0.00 0.00 -0.170 F ATOM 17 F LIG 1 -7.129 -4.769 1.155 0.00 0.00 -0.170 F ENDBRANCH 8 14 ENDBRANCH 1 10 BRANCH 2 18 ATOM 18 C LIG 1 -1.192 -0.442 0.793 0.00 0.00 +0.032 C BRANCH 18 19 ATOM 19 C LIG 1 0.132 -0.036 0.140 0.00 0.00 +0.098 C BRANCH 19 20 ATOM 20 C LIG 1 1.186 0.337 1.173 0.00 0.00 +0.216 C ATOM 21 N LIG 1 2.481 0.495 0.706 0.00 0.00 -0.298 N ATOM 22 C LIG 1 2.885 0.355 -0.699 0.00 0.00 +0.126 C ATOM 23 C LIG 1 4.267 0.961 -1.005 0.00 0.00 +0.127 C ATOM 24 N LIG 1 5.275 0.428 -0.095 0.00 0.00 -0.297 N ATOM 25 C LIG 1 4.898 0.154 1.294 0.00 0.00 +0.127 C ATOM 26 C LIG 1 3.551 0.803 1.661 0.00 0.00 +0.126 C ATOM 27 O LIG 1 0.890 0.516 2.354 0.00 0.00 -0.276 OA BRANCH 24 28 ATOM 28 C LIG 1 6.604 0.616 -0.396 0.00 0.00 +0.218 A ATOM 29 N LIG 1 6.932 1.176 -1.573 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 8.241 1.331 -1.858 0.00 0.00 +0.128 A ATOM 31 C LIG 1 9.253 0.943 -1.018 0.00 0.00 +0.091 A ATOM 32 C LIG 1 8.833 0.389 0.163 0.00 0.00 +0.128 A ATOM 33 N LIG 1 7.535 0.218 0.487 0.00 0.00 -0.222 NA BRANCH 31 34 ATOM 34 C LIG 1 10.685 1.145 -1.344 0.00 0.00 +0.420 C ATOM 35 F LIG 1 11.146 2.355 -0.926 0.00 0.00 -0.166 F ATOM 36 F LIG 1 10.941 1.089 -2.680 0.00 0.00 -0.166 F ATOM 37 F LIG 1 11.500 0.217 -0.770 0.00 0.00 -0.166 F ENDBRANCH 31 34 ENDBRANCH 24 28 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 2 18 BRANCH 4 38 ATOM 38 O LIG 1 -5.045 1.674 -0.404 0.00 0.00 -0.487 OA BRANCH 38 39 ATOM 39 C LIG 1 -4.860 3.024 -0.511 0.00 0.00 +0.121 A ATOM 40 C LIG 1 -5.895 3.698 -1.165 0.00 0.00 +0.045 A ATOM 41 C LIG 1 -5.843 5.081 -1.349 0.00 0.00 +0.004 A ATOM 42 C LIG 1 -4.751 5.802 -0.875 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -3.716 5.138 -0.220 0.00 0.00 +0.004 A ATOM 44 C LIG 1 -3.769 3.752 -0.037 0.00 0.00 +0.045 A ENDBRANCH 38 39 ENDBRANCH 4 38 TORSDOF 9