REMARK Name = BDB062662 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.444 -1.688 -0.750 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.725 -0.421 -1.238 0.00 0.00 +0.061 C ATOM 3 C LIG 1 0.479 -0.239 -0.224 0.00 0.00 +0.035 C ATOM 4 C LIG 1 0.683 -1.749 0.283 0.00 0.00 +0.067 C ATOM 5 N LIG 1 -0.328 -2.588 -0.388 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 -0.693 -3.267 0.291 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.390 -0.503 -2.736 0.00 0.00 -0.005 A ATOM 8 C LIG 1 -0.753 0.560 -3.581 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -1.374 1.628 -3.055 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -0.467 0.539 -4.947 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 -0.913 1.862 -5.956 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 0.190 -0.554 -5.505 0.00 0.00 +0.023 A ATOM 13 C LIG 1 0.555 -1.623 -4.690 0.00 0.00 +0.002 A ATOM 14 C LIG 1 0.267 -1.599 -3.321 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 0.157 0.676 1.011 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -0.724 1.773 0.962 0.00 0.00 +0.129 A ATOM 17 F LIG 1 -1.325 2.137 -0.178 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -0.991 2.569 2.076 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -0.344 2.312 3.275 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -0.667 3.288 4.653 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 0.585 1.283 3.355 0.00 0.00 +0.020 A ATOM 22 C LIG 1 0.844 0.488 2.232 0.00 0.00 +0.008 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 -3.340 -0.502 0.267 0.00 0.00 -0.281 N ATOM 24 H LIG 1 -3.426 -0.087 -0.658 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 -2.373 -1.462 0.477 0.00 0.00 +0.235 C ATOM 26 O LIG 1 -2.239 -2.131 1.502 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 -5.103 1.064 0.723 0.00 0.00 +0.142 A ATOM 28 C LIG 1 -4.240 0.054 1.202 0.00 0.00 +0.076 A ATOM 29 C LIG 1 -4.288 -0.314 2.547 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -5.191 0.307 3.415 0.00 0.00 +0.017 A ATOM 31 C LIG 1 -6.053 1.301 2.940 0.00 0.00 +0.062 A ATOM 32 C LIG 1 -6.008 1.678 1.591 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 -5.687 2.489 -1.102 0.00 0.00 +0.277 C ATOM 34 O LIG 1 -4.970 1.360 -0.615 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 -7.028 1.984 3.824 0.00 0.00 +0.337 C ATOM 36 O LIG 1 -7.800 2.861 3.484 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 -6.989 1.537 5.091 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 -7.670 2.069 5.553 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 39 ATOM 39 C LIG 1 1.756 0.389 -0.884 0.00 0.00 +0.095 C BRANCH 39 40 ATOM 40 N LIG 1 1.596 1.789 -1.317 0.00 0.00 -0.311 NA ATOM 41 H LIG 1 0.754 1.894 -1.880 0.00 0.00 +0.122 HD BRANCH 40 42 ATOM 42 C LIG 1 2.747 2.255 -2.101 0.00 0.00 +0.120 C BRANCH 42 43 ATOM 43 C LIG 1 4.012 2.397 -1.287 0.00 0.00 +0.008 A ATOM 44 C LIG 1 5.199 1.743 -1.634 0.00 0.00 +0.121 A ATOM 45 C LIG 1 6.357 1.899 -0.870 0.00 0.00 +0.046 A ATOM 46 C LIG 1 6.340 2.720 0.258 0.00 0.00 +0.004 A ATOM 47 C LIG 1 5.170 3.382 0.618 0.00 0.00 +0.001 A ATOM 48 C LIG 1 4.015 3.224 -0.149 0.00 0.00 +0.008 A BRANCH 44 49 ATOM 49 O LIG 1 5.218 0.935 -2.737 0.00 0.00 -0.506 OA ATOM 50 H LIG 1 6.120 0.593 -2.854 0.00 0.00 +0.292 HD ENDBRANCH 44 49 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 3 39 BRANCH 4 51 ATOM 51 C LIG 1 2.103 -2.337 0.108 0.00 0.00 +0.025 C BRANCH 51 52 ATOM 52 C LIG 1 2.411 -3.757 0.678 0.00 0.00 -0.036 C ATOM 53 C LIG 1 1.791 -4.878 -0.175 0.00 0.00 +0.010 C ATOM 54 C LIG 1 1.942 -3.902 2.134 0.00 0.00 +0.010 C ATOM 55 C LIG 1 3.945 -3.947 0.643 0.00 0.00 +0.010 C ENDBRANCH 51 52 ENDBRANCH 4 51 TORSDOF 14