REMARK Name = BDB030647 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.291 0.327 0.300 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -2.210 -1.064 0.554 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -0.959 -1.630 0.831 0.00 0.00 +0.027 A ATOM 4 C LIG 1 0.194 -0.838 0.855 0.00 0.00 +0.030 A ATOM 5 C LIG 1 0.109 0.540 0.604 0.00 0.00 +0.069 A ATOM 6 C LIG 1 -1.141 1.120 0.326 0.00 0.00 +0.053 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.412 -1.822 0.537 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -3.813 -2.240 1.902 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -5.169 -2.986 1.852 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -5.229 -4.127 0.907 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -4.467 -5.272 1.399 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.750 -3.680 -0.423 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.383 -2.951 -0.420 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 1.270 1.358 0.634 0.00 0.00 -0.219 N ATOM 15 N LIG 1 1.217 2.695 0.422 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 2.441 3.194 0.528 0.00 0.00 -0.122 NA ATOM 17 C LIG 1 3.302 2.165 0.800 0.00 0.00 +0.189 A ATOM 18 C LIG 1 2.576 0.990 0.869 0.00 0.00 +0.151 A BRANCH 17 19 ATOM 19 C LIG 1 4.732 2.356 0.978 0.00 0.00 +0.361 C ATOM 20 O LIG 1 5.282 3.453 0.955 0.00 0.00 -0.243 OA BRANCH 19 21 ATOM 21 O LIG 1 5.387 1.166 1.171 0.00 0.00 -0.460 OA BRANCH 21 22 ATOM 22 C LIG 1 6.813 1.244 1.338 0.00 0.00 +0.236 C BRANCH 22 23 ATOM 23 C LIG 1 7.468 0.098 0.550 0.00 0.00 +0.029 C ATOM 24 C LIG 1 8.989 0.062 0.771 0.00 0.00 +0.022 C ATOM 25 C LIG 1 9.737 0.833 -0.318 0.00 0.00 +0.084 C ATOM 26 N LIG 1 9.481 0.328 -1.672 0.00 0.00 -0.305 NA ATOM 27 C LIG 1 10.603 -0.450 -2.194 0.00 0.00 +0.104 C ATOM 28 C LIG 1 8.220 -0.410 -1.817 0.00 0.00 +0.084 C ATOM 29 C LIG 1 7.116 0.191 -0.948 0.00 0.00 +0.022 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 17 19 ENDBRANCH 5 14 BRANCH 1 31 ATOM 30 C LIG 1 -3.977 2.100 -0.264 0.00 0.00 +0.250 C ATOM 31 N LIG 1 -3.586 0.815 0.026 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -4.284 0.075 0.062 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 -3.258 3.085 -0.377 0.00 0.00 -0.270 OA BRANCH 30 38 ATOM 34 C LIG 1 -8.936 1.472 0.766 0.00 0.00 +0.048 C ATOM 35 C LIG 1 -7.797 1.979 -0.074 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -6.450 1.801 0.297 0.00 0.00 +0.059 A ATOM 37 CL LIG 1 -6.088 1.026 1.806 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 -5.426 2.268 -0.545 0.00 0.00 +0.057 A ATOM 39 C LIG 1 -5.742 2.950 -1.734 0.00 0.00 +0.040 A ATOM 40 C LIG 1 -7.068 3.184 -2.089 0.00 0.00 +0.061 A ATOM 41 C LIG 1 -8.076 2.655 -1.270 0.00 0.00 +0.148 A ATOM 42 F LIG 1 -9.356 2.823 -1.648 0.00 0.00 -0.203 F BRANCH 40 43 ATOM 43 N LIG 1 -7.372 3.736 -3.343 0.00 0.00 -0.356 N ATOM 44 H LIG 1 -8.323 4.095 -3.398 0.00 0.00 +0.142 HD ATOM 45 H LIG 1 -6.688 4.408 -3.682 0.00 0.00 +0.142 HD ENDBRANCH 40 43 ENDBRANCH 30 38 ENDBRANCH 1 31 TORSDOF 9