REMARK Name = BDB056138 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.818 -0.991 -0.149 0.00 0.00 +0.080 C ATOM 2 C LIG 1 -1.841 0.523 0.281 0.00 0.00 +0.109 C ATOM 3 C LIG 1 -0.328 0.688 0.644 0.00 0.00 +0.074 C ATOM 4 C LIG 1 0.093 -0.679 1.231 0.00 0.00 +0.150 C ATOM 5 N LIG 1 -0.977 -1.646 0.873 0.00 0.00 -0.300 NA ATOM 6 H LIG 1 -0.532 -2.484 0.482 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.252 1.520 -0.822 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -2.536 2.861 -0.498 0.00 0.00 +0.130 A ATOM 9 F LIG 1 -2.452 3.279 0.773 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -2.894 3.807 -1.456 0.00 0.00 +0.058 A ATOM 11 C LIG 1 -2.975 3.427 -2.786 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 -3.416 4.577 -3.984 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -2.694 2.115 -3.154 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.333 1.171 -2.183 0.00 0.00 +0.009 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 0.101 1.885 1.476 0.00 0.00 -0.004 A ATOM 16 C LIG 1 0.745 2.966 0.848 0.00 0.00 +0.145 A ATOM 17 F LIG 1 0.961 2.910 -0.476 0.00 0.00 -0.204 F ATOM 18 C LIG 1 1.159 4.086 1.568 0.00 0.00 +0.076 A ATOM 19 CL LIG 1 1.944 5.397 0.775 0.00 0.00 -0.081 Cl ATOM 20 C LIG 1 0.938 4.149 2.941 0.00 0.00 +0.023 A ATOM 21 C LIG 1 0.298 3.090 3.585 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -0.117 1.968 2.861 0.00 0.00 +0.007 A ENDBRANCH 3 15 BRANCH 4 23 ATOM 23 C LIG 1 1.442 -1.137 0.632 0.00 0.00 +0.236 C ATOM 24 N LIG 1 2.515 -0.436 1.130 0.00 0.00 -0.269 N ATOM 25 H LIG 1 2.374 0.259 1.852 0.00 0.00 +0.156 HD ATOM 26 O LIG 1 1.488 -2.033 -0.209 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 3.860 -0.554 0.790 0.00 0.00 +0.125 A ATOM 28 N LIG 1 4.654 0.288 1.487 0.00 0.00 -0.239 NA ATOM 29 C LIG 1 5.987 0.258 1.223 0.00 0.00 +0.127 A ATOM 30 C LIG 1 6.570 -0.582 0.288 0.00 0.00 +0.077 A ATOM 31 C LIG 1 5.732 -1.442 -0.418 0.00 0.00 +0.020 A ATOM 32 C LIG 1 4.358 -1.429 -0.166 0.00 0.00 +0.044 A BRANCH 30 33 ATOM 33 C LIG 1 8.020 -0.590 0.025 0.00 0.00 +0.338 C ATOM 34 O LIG 1 8.590 -1.300 -0.782 0.00 0.00 -0.245 OA BRANCH 33 35 ATOM 35 O LIG 1 8.693 0.291 0.784 0.00 0.00 -0.477 OA ATOM 36 H LIG 1 9.628 0.181 0.508 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 24 27 ENDBRANCH 4 23 BRANCH 2 37 ATOM 37 C LIG 1 -2.718 0.654 1.482 0.00 0.00 +0.076 C ATOM 38 N LIG 1 -3.398 0.748 2.420 0.00 0.00 -0.196 NA ENDBRANCH 2 37 BRANCH 1 39 ATOM 39 C LIG 1 -3.211 -1.655 -0.267 0.00 0.00 +0.026 C BRANCH 39 41 ATOM 40 C LIG 1 -2.979 -2.749 -2.563 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -3.332 -2.977 -1.083 0.00 0.00 -0.036 C ATOM 42 C LIG 1 -4.804 -3.438 -1.008 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -2.451 -4.105 -0.526 0.00 0.00 +0.010 C ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 9