REMARK Name = BDB022949 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.423 -0.828 -1.377 0.00 0.00 +0.220 C ATOM 2 N LIG 1 -0.426 -1.204 -0.474 0.00 0.00 -0.292 N ATOM 3 C LIG 1 -0.613 -1.293 0.984 0.00 0.00 +0.078 C ATOM 4 C LIG 1 -0.479 0.084 1.646 0.00 0.00 +0.028 C ATOM 5 C LIG 1 0.339 -2.333 1.602 0.00 0.00 +0.060 C ATOM 6 C LIG 1 1.747 -2.164 1.137 0.00 0.00 -0.005 A ATOM 7 C LIG 1 2.045 -1.572 -0.073 0.00 0.00 +0.067 A ATOM 8 N LIG 1 3.317 -1.433 -0.513 0.00 0.00 -0.218 NA ATOM 9 C LIG 1 4.301 -1.915 0.256 0.00 0.00 +0.216 A ATOM 10 N LIG 1 4.099 -2.513 1.435 0.00 0.00 -0.223 NA ATOM 11 C LIG 1 2.826 -2.634 1.849 0.00 0.00 +0.120 A ATOM 12 C LIG 1 0.952 -1.019 -0.959 0.00 0.00 +0.163 C ATOM 13 O LIG 1 -1.140 -0.523 -2.539 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 15 ATOM 14 C LIG 1 -3.784 0.037 -1.760 0.00 0.00 +0.045 C ATOM 15 C LIG 1 -2.887 -0.914 -0.931 0.00 0.00 +0.085 C ATOM 16 C LIG 1 -3.332 -2.376 -1.096 0.00 0.00 +0.029 C ATOM 17 C LIG 1 -4.830 -2.550 -0.864 0.00 0.00 +0.085 C ATOM 18 N LIG 1 -5.666 -1.675 -1.687 0.00 0.00 -0.305 NA ATOM 19 C LIG 1 -5.693 -2.080 -3.091 0.00 0.00 +0.104 C ATOM 20 C LIG 1 -5.283 -0.266 -1.521 0.00 0.00 +0.093 C BRANCH 14 24 ATOM 21 C LIG 1 -3.692 4.017 1.402 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -3.422 3.425 0.050 0.00 0.00 -0.050 A ATOM 23 C LIG 1 -3.740 2.085 -0.210 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -3.467 1.502 -1.460 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -2.852 2.289 -2.444 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -2.521 3.620 -2.189 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -2.802 4.185 -0.947 0.00 0.00 +0.003 A ENDBRANCH 14 24 ENDBRANCH 1 15 BRANCH 9 28 ATOM 28 N LIG 1 5.581 -1.748 -0.242 0.00 0.00 -0.308 N ATOM 29 H LIG 1 5.514 -1.077 -0.997 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 6.591 -1.412 0.757 0.00 0.00 +0.161 C BRANCH 30 31 ATOM 31 C LIG 1 6.633 -0.002 1.302 0.00 0.00 +0.080 A ATOM 32 N LIG 1 7.723 0.440 1.951 0.00 0.00 -0.175 NA ATOM 33 N LIG 1 7.418 1.705 2.288 0.00 0.00 -0.274 N ATOM 34 C LIG 1 8.387 2.500 3.003 0.00 0.00 +0.172 C ATOM 35 C LIG 1 6.181 2.095 1.874 0.00 0.00 +0.108 A ATOM 36 C LIG 1 5.641 1.010 1.226 0.00 0.00 +0.046 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 5