REMARK Name = BDB019301 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.495 -0.521 0.328 0.00 0.00 +0.039 A ATOM 2 C LIG 1 3.266 -0.998 0.805 0.00 0.00 +0.043 A ATOM 3 C LIG 1 2.107 -0.712 0.072 0.00 0.00 +0.090 A ATOM 4 N LIG 1 0.804 -1.054 0.336 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 0.094 -0.550 -0.651 0.00 0.00 +0.116 A ATOM 6 C LIG 1 -1.383 -0.671 -0.849 0.00 0.00 +0.082 C ATOM 7 C LIG 1 -2.211 -0.164 0.351 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -3.587 0.108 -0.307 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -4.523 0.956 0.521 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -5.683 0.229 0.798 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -6.722 0.742 1.545 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -6.573 2.044 2.026 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -5.415 2.794 1.756 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -7.835 2.746 2.965 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -5.617 -1.027 0.215 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -6.332 -1.738 0.258 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -4.377 2.250 0.994 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -3.198 0.731 -1.588 0.00 0.00 -0.281 NA ATOM 19 C LIG 1 -4.424 -1.205 -0.483 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -4.120 -2.215 -1.102 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 -1.937 0.141 -2.051 0.00 0.00 +0.071 C ATOM 22 C LIG 1 -1.001 1.269 -2.519 0.00 0.00 +0.041 C ATOM 23 C LIG 1 0.413 0.750 -2.741 0.00 0.00 +0.125 C ATOM 24 N LIG 1 0.906 0.101 -1.546 0.00 0.00 -0.327 N ATOM 25 C LIG 1 2.202 0.020 -1.110 0.00 0.00 +0.069 A ATOM 26 C LIG 1 3.418 0.487 -1.618 0.00 0.00 +0.029 A ATOM 27 C LIG 1 4.569 0.200 -0.874 0.00 0.00 +0.015 A ENDROOT BRANCH 7 28 ATOM 28 C LIG 1 -2.233 -1.022 1.608 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -2.287 -0.392 2.862 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -2.306 0.951 2.920 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -2.324 -1.128 4.047 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -2.404 -0.332 5.572 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -2.305 -2.519 4.002 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -2.248 -3.166 2.769 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -2.213 -2.425 1.583 0.00 0.00 +0.007 A ENDBRANCH 7 28 BRANCH 1 38 ATOM 36 N LIG 1 6.698 0.130 1.136 0.00 0.00 -0.310 N ATOM 37 H LIG 1 6.592 0.960 0.560 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 5.713 -0.836 1.119 0.00 0.00 +0.244 C ATOM 39 O LIG 1 5.811 -1.901 1.716 0.00 0.00 -0.270 OA BRANCH 36 40 ATOM 40 C LIG 1 8.007 -0.132 1.700 0.00 0.00 +0.127 C BRANCH 40 41 ATOM 41 C LIG 1 8.941 -0.792 0.701 0.00 0.00 +0.184 C BRANCH 41 43 ATOM 42 C LIG 1 10.680 1.375 0.296 0.00 0.00 +0.194 C ATOM 43 S LIG 1 9.506 0.345 -0.554 0.00 0.00 -0.032 S ATOM 44 O LIG 1 8.394 1.187 -0.963 0.00 0.00 -0.175 OA ATOM 45 O LIG 1 10.248 -0.419 -1.539 0.00 0.00 -0.175 OA ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 36 40 ENDBRANCH 1 38 BRANCH 18 46 ATOM 46 C LIG 1 -4.200 1.080 -2.580 0.00 0.00 +0.089 C BRANCH 46 47 ATOM 47 C LIG 1 -4.861 -0.061 -3.291 0.00 0.00 +0.003 C ATOM 48 C LIG 1 -6.313 -0.396 -3.047 0.00 0.00 +0.005 C ATOM 49 C LIG 1 -5.903 0.237 -4.343 0.00 0.00 +0.005 C ENDBRANCH 46 47 ENDBRANCH 18 46 TORSDOF 7