REMARK Name = BDB005325 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.942 0.180 0.979 0.00 0.00 +0.164 A ATOM 2 N LIG 1 1.119 0.756 0.005 0.00 0.00 -0.321 N ATOM 3 C LIG 1 -0.154 0.496 0.411 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.543 0.733 -0.034 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.275 0.120 1.126 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.394 -0.458 2.087 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.650 -1.038 3.129 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.072 -0.179 1.582 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.212 -0.391 1.941 0.00 0.00 -0.221 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 4.101 -1.072 1.479 0.00 0.00 +0.165 A ATOM 11 C LIG 1 3.399 0.195 1.053 0.00 0.00 +0.154 A ATOM 12 N LIG 1 4.001 1.307 0.767 0.00 0.00 -0.186 NA ATOM 13 C LIG 1 5.359 1.378 0.882 0.00 0.00 +0.347 A ATOM 14 O LIG 1 5.997 2.388 0.603 0.00 0.00 -0.245 OA ATOM 15 N LIG 1 6.029 0.266 1.321 0.00 0.00 -0.309 N ATOM 16 H LIG 1 7.033 0.378 1.395 0.00 0.00 +0.170 HD ATOM 17 C LIG 1 5.428 -0.925 1.603 0.00 0.00 +0.135 A BRANCH 10 19 ATOM 18 C LIG 1 4.042 -3.357 2.184 0.00 0.00 +0.277 C ATOM 19 O LIG 1 3.370 -2.220 1.663 0.00 0.00 -0.491 OA ENDBRANCH 10 19 ENDBRANCH 1 11 BRANCH 5 20 ATOM 20 C LIG 1 -3.701 0.145 1.238 0.00 0.00 +0.074 A ATOM 21 C LIG 1 -4.497 1.027 0.483 0.00 0.00 +0.163 A ATOM 22 F LIG 1 -3.926 1.940 -0.319 0.00 0.00 -0.202 F ATOM 23 C LIG 1 -5.892 1.022 0.585 0.00 0.00 +0.078 A ATOM 24 CL LIG 1 -6.839 2.116 -0.351 0.00 0.00 -0.081 Cl ATOM 25 C LIG 1 -6.532 0.140 1.449 0.00 0.00 +0.023 A ATOM 26 C LIG 1 -5.768 -0.733 2.216 0.00 0.00 +0.003 A ATOM 27 C LIG 1 -4.371 -0.728 2.111 0.00 0.00 +0.026 A ENDBRANCH 5 20 BRANCH 4 28 ATOM 28 C LIG 1 -1.851 0.048 -1.358 0.00 0.00 -0.021 A ATOM 29 C LIG 1 -1.767 -1.349 -1.509 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -2.041 -1.953 -2.738 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -2.402 -1.170 -3.830 0.00 0.00 +0.041 A ATOM 32 CL LIG 1 -2.738 -1.914 -5.344 0.00 0.00 -0.084 Cl ATOM 33 C LIG 1 -2.491 0.214 -3.704 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -2.216 0.820 -2.476 0.00 0.00 +0.007 A ENDBRANCH 4 28 BRANCH 2 35 ATOM 35 C LIG 1 1.475 1.432 -1.237 0.00 0.00 +0.083 C ATOM 36 C LIG 1 1.835 2.902 -1.032 0.00 0.00 +0.030 C ATOM 37 C LIG 1 2.493 0.679 -2.095 0.00 0.00 +0.030 C ENDBRANCH 2 35 TORSDOF 5