REMARK Name = BDB031498 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.444 -1.203 -0.277 0.00 0.00 +0.121 C ATOM 2 N LIG 1 -1.604 -0.358 0.954 0.00 0.00 -0.275 N ATOM 3 C LIG 1 -0.407 -0.097 1.591 0.00 0.00 +0.248 C ATOM 4 O LIG 1 -0.226 0.444 2.666 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 0.653 -0.509 0.680 0.00 0.00 +0.046 A ATOM 6 C LIG 1 2.015 -0.275 0.810 0.00 0.00 +0.020 A ATOM 7 C LIG 1 2.865 -0.616 -0.259 0.00 0.00 -0.008 A ATOM 8 C LIG 1 2.274 -1.174 -1.419 0.00 0.00 +0.045 A ATOM 9 C LIG 1 0.895 -1.392 -1.508 0.00 0.00 +0.130 A ATOM 10 F LIG 1 0.399 -1.936 -2.625 0.00 0.00 -0.205 F ATOM 11 C LIG 1 0.071 -1.076 -0.447 0.00 0.00 +0.031 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -1.882 -2.665 0.043 0.00 0.00 -0.017 A ATOM 13 C LIG 1 -1.079 -3.781 -0.281 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -1.473 -5.094 0.015 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.685 -5.329 0.646 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.175 -6.937 1.004 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.503 -4.262 0.983 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.106 -2.951 0.684 0.00 0.00 +0.007 A ENDBRANCH 1 12 BRANCH 1 21 ATOM 19 C LIG 1 -2.627 -2.679 -3.072 0.00 0.00 +0.010 C ATOM 20 C LIG 1 -2.608 -1.220 -2.778 0.00 0.00 +0.023 C ATOM 21 C LIG 1 -2.137 -0.531 -1.493 0.00 0.00 +0.099 C ATOM 22 C LIG 1 -3.616 -0.665 -1.811 0.00 0.00 +0.044 C BRANCH 21 23 ATOM 23 O LIG 1 -1.637 0.812 -1.760 0.00 0.00 -0.385 OA ATOM 24 H LIG 1 -1.926 1.431 -1.050 0.00 0.00 +0.210 HD ENDBRANCH 21 23 ENDBRANCH 1 21 BRANCH 7 25 ATOM 25 C LIG 1 4.371 -0.357 -0.186 0.00 0.00 +0.116 C ATOM 26 C LIG 1 5.001 -0.988 1.062 0.00 0.00 +0.052 C BRANCH 25 27 ATOM 27 C LIG 1 4.509 1.139 -0.258 0.00 0.00 +0.025 A ATOM 28 C LIG 1 4.829 2.050 0.735 0.00 0.00 +0.114 A ATOM 29 N LIG 1 4.828 3.284 0.153 0.00 0.00 -0.274 N ATOM 30 C LIG 1 5.093 4.549 0.795 0.00 0.00 +0.172 C ATOM 31 N LIG 1 4.552 3.251 -1.159 0.00 0.00 -0.180 NA ATOM 32 C LIG 1 4.343 1.956 -1.407 0.00 0.00 +0.141 A ENDBRANCH 25 27 BRANCH 25 33 ATOM 33 O LIG 1 5.029 -0.962 -1.304 0.00 0.00 -0.379 OA ATOM 34 H LIG 1 5.921 -0.577 -1.335 0.00 0.00 +0.211 HD ENDBRANCH 25 33 ENDBRANCH 7 25 BRANCH 2 35 ATOM 35 C LIG 1 -2.839 0.245 1.428 0.00 0.00 +0.164 C BRANCH 35 36 ATOM 36 C LIG 1 -2.813 1.764 1.390 0.00 0.00 +0.059 A ATOM 37 N LIG 1 -2.843 2.360 0.165 0.00 0.00 -0.257 NA ATOM 38 C LIG 1 -2.821 3.718 0.131 0.00 0.00 +0.130 A ATOM 39 C LIG 1 -2.766 4.519 1.261 0.00 0.00 +0.070 A ATOM 40 C LIG 1 -2.726 3.893 2.504 0.00 0.00 +0.022 A ATOM 41 C LIG 1 -2.748 2.501 2.573 0.00 0.00 +0.026 A BRANCH 39 42 ATOM 42 C LIG 1 -2.756 5.942 1.143 0.00 0.00 +0.101 C ATOM 43 N LIG 1 -2.756 7.099 1.044 0.00 0.00 -0.191 NA ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 9