REMARK Name = BDB019317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.184 2.093 -0.243 0.00 0.00 +0.039 A ATOM 2 C LIG 1 4.066 2.449 0.528 0.00 0.00 +0.043 A ATOM 3 C LIG 1 2.990 1.555 0.600 0.00 0.00 +0.090 A ATOM 4 N LIG 1 1.785 1.686 1.274 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 1.154 0.573 1.012 0.00 0.00 +0.116 A ATOM 6 C LIG 1 -0.150 -0.030 1.359 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -1.295 0.410 0.437 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -2.150 -0.877 0.296 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -2.965 -0.923 -0.981 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -4.322 -1.025 -0.665 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -5.310 -1.079 -1.625 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -4.902 -1.023 -2.958 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -3.543 -0.914 -3.300 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -6.085 -1.088 -4.208 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -4.499 -1.057 0.709 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -5.382 -1.128 1.192 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -2.560 -0.862 -2.307 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -1.230 -2.011 0.537 0.00 0.00 -0.279 NA ATOM 19 C LIG 1 -3.285 -0.971 1.383 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -3.157 -0.983 2.599 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 0.077 -1.518 0.947 0.00 0.00 +0.089 C ATOM 22 C LIG 1 1.218 -1.491 -0.107 0.00 0.00 +0.143 C ATOM 23 N LIG 1 1.890 -0.250 0.215 0.00 0.00 -0.326 N ATOM 24 C LIG 1 3.070 0.333 -0.083 0.00 0.00 +0.069 A ATOM 25 C LIG 1 4.175 -0.054 -0.842 0.00 0.00 +0.029 A ATOM 26 C LIG 1 5.239 0.856 -0.906 0.00 0.00 +0.015 A ENDROOT BRANCH 7 27 ATOM 27 C LIG 1 -2.028 1.687 0.811 0.00 0.00 -0.004 A ATOM 28 C LIG 1 -2.511 2.522 -0.210 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -2.301 2.174 -1.491 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -3.203 3.700 0.077 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -3.794 4.701 -1.194 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -3.427 4.069 1.399 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -2.958 3.255 2.429 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -2.266 2.074 2.138 0.00 0.00 +0.007 A ENDBRANCH 7 27 BRANCH 1 38 ATOM 35 C LIG 1 8.065 4.048 -1.710 0.00 0.00 +0.128 C ATOM 36 N LIG 1 7.035 3.063 -1.492 0.00 0.00 -0.314 N ATOM 37 H LIG 1 6.624 2.626 -2.306 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 6.317 3.056 -0.313 0.00 0.00 +0.244 C ATOM 39 O LIG 1 6.550 3.806 0.627 0.00 0.00 -0.270 OA ENDBRANCH 1 38 BRANCH 18 40 ATOM 40 C LIG 1 -1.341 -3.228 -0.236 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -0.683 -4.370 0.487 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -1.332 -5.732 0.516 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -1.272 -4.905 1.769 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 18 40 TORSDOF 4