REMARK Name = BDB052786 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.389 -0.499 -1.815 0.00 0.00 +0.096 C ATOM 2 C LIG 1 -0.485 0.632 -2.360 0.00 0.00 +0.035 C ATOM 3 C LIG 1 -0.470 0.622 -3.901 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -1.884 0.625 -4.470 0.00 0.00 +0.081 C ATOM 5 N LIG 1 -2.645 -0.519 -3.969 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 -3.579 -0.504 -4.378 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -2.760 -0.474 -2.508 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 0.923 0.551 -1.794 0.00 0.00 -0.025 A ATOM 9 C LIG 1 1.378 1.514 -0.894 0.00 0.00 +0.118 A ATOM 10 N LIG 1 2.611 1.522 -0.337 0.00 0.00 -0.221 NA ATOM 11 C LIG 1 3.436 0.514 -0.686 0.00 0.00 +0.215 A ATOM 12 C LIG 1 3.083 -0.503 -1.555 0.00 0.00 +0.067 A ATOM 13 C LIG 1 1.808 -0.483 -2.115 0.00 0.00 +0.010 A BRANCH 11 14 ATOM 14 O LIG 1 4.705 0.443 -0.151 0.00 0.00 -0.473 OA BRANCH 14 15 ATOM 15 C LIG 1 5.051 1.587 0.638 0.00 0.00 +0.271 C BRANCH 15 16 ATOM 16 C LIG 1 6.477 1.400 1.151 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 7.392 1.563 0.052 0.00 0.00 -0.486 OA BRANCH 17 18 ATOM 18 C LIG 1 8.641 1.100 0.384 0.00 0.00 +0.157 A ATOM 19 C LIG 1 9.002 -0.220 0.085 0.00 0.00 +0.084 A ATOM 20 CL LIG 1 7.896 -1.314 -0.667 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 10.284 -0.688 0.393 0.00 0.00 +0.027 A ATOM 22 C LIG 1 11.231 0.163 0.976 0.00 0.00 -0.047 A ATOM 23 C LIG 1 12.595 -0.353 1.333 0.00 0.00 +0.044 C ATOM 24 C LIG 1 10.872 1.487 1.259 0.00 0.00 +0.027 A ATOM 25 C LIG 1 9.590 1.957 0.952 0.00 0.00 +0.084 A ATOM 26 CL LIG 1 9.231 3.613 1.289 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 -1.901 -1.474 0.439 0.00 0.00 -0.294 N ATOM 28 C LIG 1 -1.652 -0.327 -0.318 0.00 0.00 +0.221 C ATOM 29 O LIG 1 -1.732 0.806 0.168 0.00 0.00 -0.275 OA BRANCH 27 30 ATOM 30 C LIG 1 -1.784 -2.821 -0.070 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -1.143 -3.932 0.729 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -0.443 -3.393 -0.473 0.00 0.00 +0.024 C ENDBRANCH 27 30 BRANCH 27 33 ATOM 33 C LIG 1 -2.488 -1.305 1.775 0.00 0.00 +0.144 C BRANCH 33 36 ATOM 34 C LIG 1 -6.110 -0.216 1.207 0.00 0.00 -0.047 A ATOM 35 C LIG 1 -4.709 -0.229 1.285 0.00 0.00 +0.010 A ATOM 36 C LIG 1 -4.003 -1.360 1.745 0.00 0.00 -0.012 A ATOM 37 C LIG 1 -4.743 -2.485 2.139 0.00 0.00 +0.046 A ATOM 38 CL LIG 1 -3.998 -3.920 2.746 0.00 0.00 -0.083 Cl ATOM 39 C LIG 1 -6.141 -2.477 2.069 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -6.820 -1.351 1.603 0.00 0.00 +0.005 A BRANCH 34 41 ATOM 41 C LIG 1 -6.837 1.016 0.727 0.00 0.00 +0.037 C BRANCH 41 42 ATOM 42 C LIG 1 -6.959 2.105 1.799 0.00 0.00 +0.033 C BRANCH 42 43 ATOM 43 C LIG 1 -7.878 1.728 2.962 0.00 0.00 +0.160 C BRANCH 43 45 ATOM 44 C LIG 1 -10.022 2.425 2.206 0.00 0.00 +0.193 C ATOM 45 O LIG 1 -9.177 1.328 2.525 0.00 0.00 -0.383 OA ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 34 41 ENDBRANCH 33 36 ENDBRANCH 27 33 ENDBRANCH 1 28 TORSDOF 14