REMARK Name = BDB019601 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.637 -0.009 1.686 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.855 -1.112 0.850 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.041 -1.227 0.106 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -3.002 -0.207 0.229 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -2.805 0.898 1.079 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -1.615 0.984 1.813 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.270 -2.382 -0.774 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -2.177 -3.699 -0.303 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -2.390 -4.781 -1.167 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -2.275 -6.197 -0.702 0.00 0.00 +0.048 C ATOM 11 C LIG 1 -2.679 -4.495 -2.496 0.00 0.00 +0.216 A ATOM 12 F LIG 1 -2.859 -5.513 -3.352 0.00 0.00 -0.184 F ATOM 13 N LIG 1 -2.786 -3.247 -2.996 0.00 0.00 -0.227 NA ATOM 14 C LIG 1 -2.582 -2.228 -2.127 0.00 0.00 +0.122 A ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 1.770 -0.240 1.813 0.00 0.00 -0.307 N ATOM 16 H LIG 1 1.741 -0.517 0.841 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 0.619 0.131 2.466 0.00 0.00 +0.244 C ATOM 18 O LIG 1 0.588 0.584 3.603 0.00 0.00 -0.270 OA BRANCH 15 19 ATOM 19 C LIG 1 3.066 -0.114 2.439 0.00 0.00 +0.140 C BRANCH 19 24 ATOM 20 C LIG 1 5.875 -1.091 0.042 0.00 0.00 +0.124 A ATOM 21 C LIG 1 6.096 0.122 -0.624 0.00 0.00 +0.091 A ATOM 22 C LIG 1 5.338 1.253 -0.299 0.00 0.00 +0.124 A ATOM 23 C LIG 1 4.367 1.167 0.703 0.00 0.00 +0.051 A ATOM 24 C LIG 1 4.145 -0.035 1.393 0.00 0.00 -0.023 A ATOM 25 C LIG 1 4.901 -1.163 1.044 0.00 0.00 +0.051 A BRANCH 20 27 ATOM 26 C LIG 1 7.590 -2.245 -1.137 0.00 0.00 +0.277 C ATOM 27 O LIG 1 6.516 -2.276 -0.205 0.00 0.00 -0.495 OA ENDBRANCH 20 27 BRANCH 22 28 ATOM 28 O LIG 1 5.430 2.484 -0.892 0.00 0.00 -0.495 OA ATOM 29 C LIG 1 6.410 2.640 -1.914 0.00 0.00 +0.277 C ENDBRANCH 22 28 ENDBRANCH 19 24 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 30 ATOM 30 C LIG 1 -3.860 1.975 1.182 0.00 0.00 +0.139 C BRANCH 30 31 ATOM 31 N LIG 1 -3.951 2.675 -0.085 0.00 0.00 -0.313 N ATOM 32 H LIG 1 -3.044 3.036 -0.380 0.00 0.00 +0.149 HD BRANCH 31 33 ATOM 33 C LIG 1 -4.894 3.610 -0.319 0.00 0.00 +0.176 C ATOM 34 N LIG 1 -6.163 3.345 0.081 0.00 0.00 -0.316 N ATOM 35 H LIG 1 -6.447 2.387 -0.091 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 -7.013 4.352 -0.522 0.00 0.00 +0.127 C ATOM 37 C LIG 1 -5.988 5.403 -0.962 0.00 0.00 +0.163 C ATOM 38 N LIG 1 -4.660 4.730 -0.938 0.00 0.00 -0.255 NA ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 9