REMARK Name = BDB053175 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.106 1.677 0.635 0.00 0.00 +0.096 C ATOM 2 C LIG 1 1.283 2.309 0.383 0.00 0.00 +0.033 C ATOM 3 C LIG 1 1.168 3.733 -0.205 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.218 4.019 -0.776 0.00 0.00 +0.081 C ATOM 5 N LIG 1 -1.268 3.869 0.224 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 -2.177 3.832 -0.238 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -1.100 2.729 1.127 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 2.113 1.339 -0.457 0.00 0.00 -0.043 A ATOM 9 C LIG 1 2.914 0.390 0.199 0.00 0.00 +0.007 A ATOM 10 C LIG 1 3.622 -0.585 -0.513 0.00 0.00 +0.046 A ATOM 11 C LIG 1 3.560 -0.619 -1.901 0.00 0.00 +0.121 A ATOM 12 C LIG 1 2.773 0.328 -2.565 0.00 0.00 +0.046 A ATOM 13 C LIG 1 2.049 1.293 -1.854 0.00 0.00 +0.007 A BRANCH 11 14 ATOM 14 O LIG 1 4.198 -1.502 -2.726 0.00 0.00 -0.489 OA BRANCH 14 15 ATOM 15 C LIG 1 4.937 -2.590 -2.156 0.00 0.00 +0.270 C BRANCH 15 16 ATOM 16 C LIG 1 6.405 -2.216 -1.923 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 6.548 -1.667 -0.604 0.00 0.00 -0.486 OA BRANCH 17 18 ATOM 18 C LIG 1 7.834 -1.252 -0.368 0.00 0.00 +0.157 A ATOM 19 C LIG 1 8.742 -2.108 0.267 0.00 0.00 +0.084 A ATOM 20 CL LIG 1 8.302 -3.723 0.705 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 10.034 -1.666 0.569 0.00 0.00 +0.027 A ATOM 22 C LIG 1 10.427 -0.356 0.267 0.00 0.00 -0.047 A ATOM 23 C LIG 1 11.819 0.111 0.573 0.00 0.00 +0.044 C ATOM 24 C LIG 1 9.513 0.499 -0.362 0.00 0.00 +0.027 A ATOM 25 C LIG 1 8.220 0.061 -0.664 0.00 0.00 +0.084 A ATOM 26 CL LIG 1 7.130 1.187 -1.391 0.00 0.00 -0.080 Cl ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 28 ATOM 27 N LIG 1 -0.640 -0.661 1.443 0.00 0.00 -0.294 N ATOM 28 C LIG 1 -0.017 0.571 1.688 0.00 0.00 +0.221 C ATOM 29 O LIG 1 0.569 0.817 2.753 0.00 0.00 -0.275 OA BRANCH 27 30 ATOM 30 C LIG 1 -0.525 -1.736 2.421 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -1.722 -2.104 3.269 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -0.483 -1.576 3.920 0.00 0.00 +0.024 C ENDBRANCH 27 30 BRANCH 27 33 ATOM 33 C LIG 1 -1.093 -1.100 0.106 0.00 0.00 +0.143 C BRANCH 33 38 ATOM 34 C LIG 1 -4.264 0.509 -1.326 0.00 0.00 -0.044 A ATOM 35 C LIG 1 -5.255 -0.260 -0.705 0.00 0.00 +0.049 A ATOM 36 C LIG 1 -4.910 -1.302 0.159 0.00 0.00 +0.121 A ATOM 37 C LIG 1 -3.563 -1.569 0.410 0.00 0.00 +0.050 A ATOM 38 C LIG 1 -2.548 -0.798 -0.181 0.00 0.00 -0.026 A ATOM 39 C LIG 1 -2.916 0.228 -1.061 0.00 0.00 +0.009 A BRANCH 36 40 ATOM 40 O LIG 1 -5.974 -1.982 0.685 0.00 0.00 -0.489 OA BRANCH 40 41 ATOM 41 C LIG 1 -5.685 -3.014 1.640 0.00 0.00 +0.263 C BRANCH 41 42 ATOM 42 C LIG 1 -7.022 -3.608 2.132 0.00 0.00 +0.094 C ATOM 43 C LIG 1 -7.827 -4.214 0.981 0.00 0.00 +0.044 C ATOM 44 C LIG 1 -6.771 -4.652 3.216 0.00 0.00 +0.044 C BRANCH 42 45 ATOM 45 O LIG 1 -7.810 -2.565 2.715 0.00 0.00 -0.386 OA ATOM 46 H LIG 1 -7.760 -1.804 2.103 0.00 0.00 +0.210 HD ENDBRANCH 42 45 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 36 40 BRANCH 34 47 ATOM 47 C LIG 1 -4.627 1.648 -2.245 0.00 0.00 +0.037 C BRANCH 47 48 ATOM 48 C LIG 1 -4.977 2.914 -1.459 0.00 0.00 +0.033 C BRANCH 48 49 ATOM 49 C LIG 1 -4.967 4.152 -2.346 0.00 0.00 +0.160 C BRANCH 49 51 ATOM 50 C LIG 1 -3.539 5.545 -3.605 0.00 0.00 +0.193 C ATOM 51 O LIG 1 -3.629 4.385 -2.789 0.00 0.00 -0.383 OA ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 34 47 ENDBRANCH 33 38 ENDBRANCH 27 33 ENDBRANCH 1 28 TORSDOF 18