REMARK Name = BDB053179 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.539 0.375 -1.119 0.00 0.00 -0.294 N ATOM 2 C LIG 1 0.228 0.859 -0.053 0.00 0.00 +0.221 C ATOM 3 O LIG 1 0.642 2.025 -0.019 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 0.613 -0.038 1.140 0.00 0.00 +0.096 C ATOM 5 C LIG 1 1.578 -1.191 0.753 0.00 0.00 +0.033 C ATOM 6 C LIG 1 1.198 -2.583 1.298 0.00 0.00 +0.024 C ATOM 7 C LIG 1 0.340 -2.538 2.552 0.00 0.00 +0.081 C ATOM 8 N LIG 1 -0.871 -1.769 2.315 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -1.423 -2.175 1.563 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -0.582 -0.362 2.051 0.00 0.00 +0.094 C BRANCH 5 11 ATOM 11 C LIG 1 3.029 -0.864 1.113 0.00 0.00 -0.043 A ATOM 12 C LIG 1 3.986 -0.724 0.098 0.00 0.00 +0.007 A ATOM 13 C LIG 1 5.320 -0.448 0.411 0.00 0.00 +0.046 A ATOM 14 C LIG 1 5.726 -0.303 1.738 0.00 0.00 +0.121 A ATOM 15 C LIG 1 4.781 -0.424 2.753 0.00 0.00 +0.046 A ATOM 16 C LIG 1 3.444 -0.703 2.443 0.00 0.00 +0.007 A BRANCH 14 17 ATOM 17 O LIG 1 7.059 -0.051 1.903 0.00 0.00 -0.489 OA BRANCH 17 18 ATOM 18 C LIG 1 7.532 0.115 3.244 0.00 0.00 +0.270 C BRANCH 18 19 ATOM 19 C LIG 1 9.040 0.365 3.196 0.00 0.00 +0.270 C BRANCH 19 20 ATOM 20 O LIG 1 9.332 1.752 2.943 0.00 0.00 -0.486 OA BRANCH 20 21 ATOM 21 C LIG 1 9.591 2.011 1.621 0.00 0.00 +0.157 A ATOM 22 C LIG 1 8.666 2.757 0.880 0.00 0.00 +0.084 A ATOM 23 CL LIG 1 7.213 3.364 1.593 0.00 0.00 -0.080 Cl ATOM 24 C LIG 1 8.908 3.056 -0.466 0.00 0.00 +0.027 A ATOM 25 C LIG 1 10.088 2.632 -1.087 0.00 0.00 -0.047 A ATOM 26 C LIG 1 10.366 2.984 -2.518 0.00 0.00 +0.044 C ATOM 27 C LIG 1 11.041 1.942 -0.329 0.00 0.00 +0.027 A ATOM 28 C LIG 1 10.801 1.641 1.017 0.00 0.00 +0.084 A ATOM 29 CL LIG 1 12.066 0.858 1.900 0.00 0.00 -0.080 Cl ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 5 11 ENDBRANCH 2 4 BRANCH 1 30 ATOM 30 C LIG 1 -0.819 1.183 -2.311 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -1.125 2.654 -2.276 0.00 0.00 +0.024 C ATOM 32 C LIG 1 0.149 2.164 -2.911 0.00 0.00 +0.024 C ENDBRANCH 1 30 BRANCH 1 33 ATOM 33 C LIG 1 -1.148 -0.962 -1.162 0.00 0.00 +0.143 C BRANCH 33 38 ATOM 34 C LIG 1 -4.676 -2.373 -0.848 0.00 0.00 -0.044 A ATOM 35 C LIG 1 -5.395 -1.259 -0.389 0.00 0.00 +0.049 A ATOM 36 C LIG 1 -4.756 -0.036 -0.192 0.00 0.00 +0.121 A ATOM 37 C LIG 1 -3.387 0.074 -0.451 0.00 0.00 +0.050 A ATOM 38 C LIG 1 -2.640 -1.021 -0.906 0.00 0.00 -0.026 A ATOM 39 C LIG 1 -3.303 -2.244 -1.099 0.00 0.00 +0.009 A BRANCH 36 40 ATOM 40 O LIG 1 -5.341 1.118 0.248 0.00 0.00 -0.491 OA BRANCH 40 41 ATOM 41 C LIG 1 -6.737 1.075 0.550 0.00 0.00 +0.246 C BRANCH 41 42 ATOM 42 C LIG 1 -7.214 2.463 1.014 0.00 0.00 +0.096 C ATOM 43 C LIG 1 -7.019 3.514 -0.089 0.00 0.00 +0.026 C ATOM 44 C LIG 1 -6.435 2.917 2.260 0.00 0.00 +0.026 C BRANCH 42 45 ATOM 45 C LIG 1 -8.685 2.330 1.369 0.00 0.00 +0.314 C ATOM 46 O LIG 1 -9.162 2.250 2.489 0.00 0.00 -0.250 OA BRANCH 45 47 ATOM 47 O LIG 1 -9.496 2.249 0.296 0.00 0.00 -0.480 OA ATOM 48 H LIG 1 -10.395 2.172 0.682 0.00 0.00 +0.295 HD ENDBRANCH 45 47 ENDBRANCH 42 45 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 36 40 BRANCH 34 49 ATOM 49 C LIG 1 -5.373 -3.696 -1.061 0.00 0.00 +0.037 C BRANCH 49 50 ATOM 50 C LIG 1 -6.392 -3.687 -2.203 0.00 0.00 +0.033 C BRANCH 50 51 ATOM 51 C LIG 1 -5.749 -3.486 -3.575 0.00 0.00 +0.160 C BRANCH 51 53 ATOM 52 C LIG 1 -7.117 -4.776 -5.035 0.00 0.00 +0.193 C ATOM 53 O LIG 1 -6.736 -3.476 -4.606 0.00 0.00 -0.383 OA ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 34 49 ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 19