REMARK Name = BDB005277 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.233 0.344 -0.858 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.252 -0.156 0.006 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.072 0.292 -0.499 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.372 0.237 -0.191 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -1.907 0.997 -1.371 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -0.860 1.553 -2.167 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.957 2.343 -3.094 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.355 1.014 -1.611 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.684 1.040 -1.854 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.104 1.739 -1.190 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.361 1.167 -1.462 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.528 -0.207 -2.046 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.520 1.913 -1.187 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -5.434 3.214 -0.690 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.185 3.783 -0.464 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -4.076 5.387 0.149 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -3.023 3.056 -0.713 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -1.926 -1.175 -0.085 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -2.702 -1.589 1.024 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -3.047 -0.656 2.154 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.174 -2.914 1.081 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -2.894 -3.816 0.057 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.485 -5.428 0.152 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.144 -3.418 -1.042 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.666 -2.110 -1.113 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 4.507 0.862 0.064 0.00 0.00 +0.230 A ATOM 27 C LIG 1 3.665 0.128 -0.748 0.00 0.00 +0.097 A ATOM 28 C LIG 1 4.307 -0.803 -1.533 0.00 0.00 +0.131 A ATOM 29 N LIG 1 5.633 -1.050 -1.478 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 6.340 -0.313 -0.618 0.00 0.00 +0.216 A ATOM 31 N LIG 1 5.838 0.651 0.154 0.00 0.00 -0.179 NA BRANCH 30 32 ATOM 32 N LIG 1 7.698 -0.542 -0.555 0.00 0.00 -0.327 N ATOM 33 H LIG 1 8.010 -0.959 -1.421 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 8.174 0.296 -0.251 0.00 0.00 +0.145 HD ENDBRANCH 30 32 BRANCH 26 36 ATOM 35 C LIG 1 4.890 2.649 1.540 0.00 0.00 +0.279 C ATOM 36 O LIG 1 3.936 1.849 0.851 0.00 0.00 -0.479 OA ENDBRANCH 26 36 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 1.387 -1.031 1.166 0.00 0.00 +0.083 C ATOM 38 C LIG 1 2.147 -0.404 2.332 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.931 -2.413 0.807 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6