REMARK Name = BDB019253 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.329 0.243 0.149 0.00 0.00 +0.084 A ATOM 2 C LIG 1 4.028 -0.100 -0.257 0.00 0.00 +0.083 A ATOM 3 C LIG 1 3.796 -1.259 -1.001 0.00 0.00 +0.090 A ATOM 4 N LIG 1 2.479 -1.365 -1.358 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 1.884 -0.311 -0.845 0.00 0.00 +0.116 A ATOM 6 C LIG 1 0.441 0.048 -1.005 0.00 0.00 +0.082 C ATOM 7 C LIG 1 -0.508 -0.865 -0.203 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -1.786 0.010 -0.080 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -2.590 -0.268 1.174 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -3.876 -0.686 0.819 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -4.837 -1.021 1.749 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -4.477 -0.931 3.093 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -3.189 -0.516 3.476 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -5.630 -1.333 4.307 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -4.018 -0.702 -0.559 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -4.852 -0.956 -1.068 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -2.233 -0.180 2.511 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -1.337 1.405 -0.285 0.00 0.00 -0.281 NA ATOM 19 C LIG 1 -2.849 -0.303 -1.200 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -2.715 -0.210 -2.411 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 0.110 1.452 -0.464 0.00 0.00 +0.071 C ATOM 22 C LIG 1 0.896 1.779 0.813 0.00 0.00 +0.041 C ATOM 23 C LIG 1 2.401 1.667 0.574 0.00 0.00 +0.125 C ATOM 24 C LIG 1 4.858 -2.125 -1.310 0.00 0.00 +0.030 A ATOM 25 C LIG 1 6.148 -1.809 -0.876 0.00 0.00 +0.003 A ATOM 26 N LIG 1 2.776 0.457 -0.131 0.00 0.00 -0.327 N ATOM 27 C LIG 1 6.382 -0.637 -0.161 0.00 0.00 +0.017 A ENDROOT BRANCH 7 28 ATOM 28 C LIG 1 -0.713 -2.290 -0.691 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -0.972 -3.302 0.247 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.018 -2.986 1.552 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -1.184 -4.624 -0.147 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -1.509 -5.846 1.022 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -1.139 -4.964 -1.496 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.882 -3.975 -2.444 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.672 -2.651 -2.046 0.00 0.00 +0.007 A ENDBRANCH 7 28 BRANCH 1 37 ATOM 36 O LIG 1 5.197 1.777 1.960 0.00 0.00 -0.245 OA ATOM 37 C LIG 1 5.637 1.489 0.865 0.00 0.00 +0.339 C BRANCH 37 38 ATOM 38 O LIG 1 6.451 2.284 0.138 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 6.664 1.938 -0.751 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 1 37 BRANCH 18 40 ATOM 40 C LIG 1 -2.044 2.492 0.357 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -1.814 3.775 -0.390 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -2.947 4.748 -0.605 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -2.395 3.973 -1.768 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 18 40 TORSDOF 5