REMARK Name = BDB038831 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.013 -0.917 1.029 0.00 0.00 +0.129 A ATOM 2 C LIG 1 -3.396 -1.067 1.269 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -4.030 -2.268 0.893 0.00 0.00 +0.016 A ATOM 4 C LIG 1 -3.320 -3.307 0.279 0.00 0.00 -0.036 A ATOM 5 C LIG 1 -1.953 -3.138 0.042 0.00 0.00 +0.008 A ATOM 6 C LIG 1 -1.305 -1.957 0.418 0.00 0.00 +0.046 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -4.199 -0.007 1.909 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -4.641 1.136 1.184 0.00 0.00 -0.001 A ATOM 9 C LIG 1 -5.361 2.095 1.929 0.00 0.00 +0.127 A ATOM 10 F LIG 1 -5.773 3.221 1.327 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -5.668 1.946 3.281 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -5.247 0.815 3.961 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -4.514 -0.152 3.279 0.00 0.00 +0.009 A BRANCH 8 14 ATOM 14 C LIG 1 -4.315 1.370 -0.365 0.00 0.00 +0.022 C ATOM 15 C LIG 1 -4.652 0.252 -1.400 0.00 0.00 +0.008 C ATOM 16 C LIG 1 -4.920 1.370 -2.423 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -5.256 2.273 -1.224 0.00 0.00 +0.008 C ENDBRANCH 8 14 ENDBRANCH 2 7 BRANCH 1 18 ATOM 18 O LIG 1 -1.460 0.268 1.438 0.00 0.00 -0.488 OA BRANCH 18 21 ATOM 19 C LIG 1 1.335 1.858 -0.347 0.00 0.00 +0.077 C ATOM 20 C LIG 1 0.021 1.074 -0.343 0.00 0.00 +0.066 C ATOM 21 C LIG 1 -0.118 0.573 1.091 0.00 0.00 +0.175 C ATOM 22 C LIG 1 0.333 1.795 1.884 0.00 0.00 +0.046 C ATOM 23 C LIG 1 1.539 2.313 1.111 0.00 0.00 +0.026 C BRANCH 19 25 ATOM 24 C LIG 1 3.701 1.589 -1.010 0.00 0.00 +0.230 C ATOM 25 N LIG 1 2.439 1.033 -0.822 0.00 0.00 -0.311 N ATOM 26 H LIG 1 2.214 0.241 -1.410 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 3.963 2.741 -0.678 0.00 0.00 -0.274 OA BRANCH 24 30 ATOM 28 C LIG 1 6.633 0.563 -3.134 0.00 0.00 +0.105 C ATOM 29 N LIG 1 5.966 1.262 -2.040 0.00 0.00 -0.294 NA ATOM 30 C LIG 1 4.712 0.592 -1.636 0.00 0.00 +0.143 C ATOM 31 C LIG 1 5.135 -0.467 -0.621 0.00 0.00 +0.036 C ATOM 32 C LIG 1 6.393 0.111 0.058 0.00 0.00 -0.020 C ATOM 33 C LIG 1 6.077 0.577 1.488 0.00 0.00 +0.012 C ATOM 34 C LIG 1 7.506 -0.945 0.118 0.00 0.00 +0.012 C ATOM 35 C LIG 1 6.798 1.309 -0.826 0.00 0.00 +0.091 C ENDBRANCH 24 30 ENDBRANCH 19 25 ENDBRANCH 18 21 ENDBRANCH 1 18 BRANCH 4 36 ATOM 36 C LIG 1 -4.027 -4.568 -0.154 0.00 0.00 +0.155 C BRANCH 36 37 ATOM 37 C LIG 1 -4.487 -4.544 -1.591 0.00 0.00 +0.309 C ATOM 38 O LIG 1 -4.222 -3.728 -2.457 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -5.265 -5.609 -1.886 0.00 0.00 -0.480 OA ATOM 40 H LIG 1 -5.491 -5.479 -2.831 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 9