REMARK Name = BDB001291 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.080 -0.419 1.043 0.00 0.00 +0.040 C ATOM 2 C LIG 1 -1.183 0.236 -0.019 0.00 0.00 +0.115 C ATOM 3 N LIG 1 0.173 0.444 0.501 0.00 0.00 -0.285 N ATOM 4 C LIG 1 1.245 0.297 -0.367 0.00 0.00 +0.302 C ATOM 5 N LIG 1 2.476 0.388 0.231 0.00 0.00 -0.295 N ATOM 6 H LIG 1 2.506 0.094 1.192 0.00 0.00 +0.151 HD ATOM 7 O LIG 1 1.116 0.093 -1.571 0.00 0.00 -0.253 OA ATOM 8 C LIG 1 0.293 0.923 1.878 0.00 0.00 +0.109 C ATOM 9 C LIG 1 -1.017 1.477 2.420 0.00 0.00 +0.019 C ATOM 10 C LIG 1 -2.154 0.462 2.314 0.00 0.00 +0.009 C ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.503 -0.741 0.523 0.00 0.00 +0.153 C BRANCH 11 12 ATOM 12 C LIG 1 -3.491 -1.826 -0.545 0.00 0.00 -0.017 A ATOM 13 C LIG 1 -3.303 -3.168 -0.172 0.00 0.00 +0.026 A ATOM 14 C LIG 1 -3.254 -4.170 -1.143 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -2.995 -5.804 -0.667 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -3.399 -3.859 -2.494 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -3.589 -2.534 -2.878 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -3.634 -1.525 -1.913 0.00 0.00 +0.006 A ENDBRANCH 11 12 BRANCH 11 19 ATOM 19 O LIG 1 -4.085 0.474 0.030 0.00 0.00 -0.372 OA BRANCH 19 20 ATOM 20 C LIG 1 -5.497 0.558 0.254 0.00 0.00 +0.163 C BRANCH 20 21 ATOM 21 C LIG 1 -5.973 1.873 -0.348 0.00 0.00 +0.056 C BRANCH 21 22 ATOM 22 C LIG 1 -7.470 2.093 -0.183 0.00 0.00 +0.162 C BRANCH 22 23 ATOM 23 O LIG 1 -7.804 2.082 1.206 0.00 0.00 -0.380 OA BRANCH 23 25 ATOM 24 C LIG 1 -8.831 4.191 1.763 0.00 0.00 +0.034 C ATOM 25 C LIG 1 -9.056 2.715 1.480 0.00 0.00 +0.156 C ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 11 19 ENDBRANCH 1 11 BRANCH 5 26 ATOM 26 C LIG 1 3.713 0.124 -0.522 0.00 0.00 +0.088 C BRANCH 26 27 ATOM 27 C LIG 1 4.883 0.758 0.261 0.00 0.00 +0.027 C BRANCH 27 28 ATOM 28 C LIG 1 6.317 0.697 -0.309 0.00 0.00 -0.009 C ATOM 29 C LIG 1 6.423 1.006 -1.813 0.00 0.00 +0.003 C ATOM 30 C LIG 1 7.756 0.565 -2.431 0.00 0.00 +0.000 C ATOM 31 C LIG 1 8.882 0.505 -1.410 0.00 0.00 +0.000 C ATOM 32 C LIG 1 8.572 -0.466 -0.270 0.00 0.00 +0.000 C ATOM 33 C LIG 1 7.075 -0.589 0.044 0.00 0.00 +0.003 C ENDBRANCH 27 28 ENDBRANCH 26 27 BRANCH 26 34 ATOM 34 C LIG 1 3.855 -1.393 -0.806 0.00 0.00 +0.103 C BRANCH 34 35 ATOM 35 N LIG 1 3.869 -2.191 0.436 0.00 0.00 -0.317 NA ATOM 36 H LIG 1 2.949 -2.099 0.868 0.00 0.00 +0.122 HD ATOM 37 C LIG 1 4.095 -3.599 0.135 0.00 0.00 +0.101 C ENDBRANCH 34 35 ENDBRANCH 26 34 ENDBRANCH 5 26 TORSDOF 13