REMARK Name = BDB005241 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.802 1.022 0.261 0.00 0.00 +0.146 A ATOM 2 N LIG 1 -0.359 0.550 0.878 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.374 0.892 0.040 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.844 0.773 -0.056 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -3.044 1.408 -1.401 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.843 1.933 -1.952 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.677 2.610 -2.954 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.819 1.538 -1.016 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.524 1.623 -0.895 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.335 1.594 -1.969 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.594 1.447 -3.350 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.577 0.982 -4.360 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.894 1.695 -3.840 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.937 2.032 -2.982 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.688 2.131 -1.621 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -7.968 2.539 -0.544 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -5.406 1.913 -1.118 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -3.344 -0.665 0.006 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -4.203 -1.121 1.034 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -4.712 -0.222 2.130 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -4.635 -2.462 1.028 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -4.214 -3.345 0.037 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.753 -4.978 0.060 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.360 -2.913 -0.968 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.930 -1.585 -0.983 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 2.753 1.859 1.586 0.00 0.00 +0.131 A ATOM 27 C LIG 1 2.164 0.882 0.770 0.00 0.00 +0.060 A ATOM 28 C LIG 1 2.931 -0.221 0.375 0.00 0.00 +0.028 A ATOM 29 C LIG 1 4.251 -0.364 0.823 0.00 0.00 +0.038 A ATOM 30 C LIG 1 4.809 0.591 1.681 0.00 0.00 +0.016 A ATOM 31 C LIG 1 4.057 1.703 2.063 0.00 0.00 +0.047 A BRANCH 29 32 ATOM 32 C LIG 1 5.009 -1.567 0.396 0.00 0.00 +0.244 C ATOM 33 N LIG 1 6.354 -1.381 0.156 0.00 0.00 -0.309 N ATOM 34 H LIG 1 6.758 -0.460 0.251 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 4.426 -2.636 0.259 0.00 0.00 -0.270 OA BRANCH 33 36 ATOM 36 C LIG 1 7.227 -2.486 -0.214 0.00 0.00 +0.067 C ATOM 37 C LIG 1 8.416 -1.971 -1.019 0.00 0.00 +0.027 C ATOM 38 C LIG 1 7.699 -3.231 1.032 0.00 0.00 +0.027 C ENDBRANCH 33 36 ENDBRANCH 29 32 BRANCH 26 40 ATOM 39 C LIG 1 2.235 4.045 1.120 0.00 0.00 +0.277 C ATOM 40 O LIG 1 2.035 2.947 2.015 0.00 0.00 -0.494 OA ENDBRANCH 26 40 ENDBRANCH 1 27 BRANCH 2 41 ATOM 41 C LIG 1 -0.510 -0.190 2.126 0.00 0.00 +0.083 C ATOM 42 C LIG 1 0.011 0.549 3.356 0.00 0.00 +0.030 C ATOM 43 C LIG 1 0.036 -1.614 2.039 0.00 0.00 +0.030 C ENDBRANCH 2 41 TORSDOF 7