REMARK Name = BDB021393 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.593 -2.154 -1.350 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.152 -1.230 -1.035 0.00 0.00 +0.247 C ATOM 3 N LIG 1 0.310 0.080 -0.871 0.00 0.00 -0.294 N ATOM 4 C LIG 1 -0.460 1.041 -0.083 0.00 0.00 +0.119 C ATOM 5 C LIG 1 -1.883 1.084 -0.651 0.00 0.00 +0.012 C ATOM 6 C LIG 1 -2.716 2.256 -0.038 0.00 0.00 +0.013 C ATOM 7 C LIG 1 -3.240 2.565 -1.452 0.00 0.00 +0.002 C ATOM 8 C LIG 1 -2.005 1.843 -2.015 0.00 0.00 +0.013 C ATOM 9 C LIG 1 -2.471 -0.400 -0.603 0.00 0.00 -0.027 A ATOM 10 C LIG 1 -3.831 -0.710 -0.383 0.00 0.00 +0.016 A ATOM 11 C LIG 1 -4.309 -2.031 -0.328 0.00 0.00 +0.019 A ATOM 12 C LIG 1 -3.410 -3.078 -0.550 0.00 0.00 +0.012 A ATOM 13 C LIG 1 -2.062 -2.814 -0.782 0.00 0.00 +0.014 A ATOM 14 C LIG 1 -1.600 -1.492 -0.796 0.00 0.00 +0.041 A ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -5.717 -2.342 -0.077 0.00 0.00 +0.159 A ATOM 16 N LIG 1 -6.541 -1.752 0.860 0.00 0.00 -0.242 N ATOM 17 N LIG 1 -7.786 -2.254 0.815 0.00 0.00 -0.158 NA ATOM 18 C LIG 1 -7.654 -3.192 -0.122 0.00 0.00 +0.245 A ATOM 19 N LIG 1 -6.414 -3.290 -0.685 0.00 0.00 -0.215 NA BRANCH 16 20 ATOM 20 C LIG 1 -6.169 -0.712 1.846 0.00 0.00 +0.110 C ATOM 21 C LIG 1 -5.101 -0.926 2.895 0.00 0.00 +0.029 C ATOM 22 C LIG 1 -6.539 -0.832 3.307 0.00 0.00 +0.029 C ENDBRANCH 16 20 ENDBRANCH 11 15 BRANCH 3 23 ATOM 23 C LIG 1 1.752 0.327 -1.018 0.00 0.00 +0.141 C BRANCH 23 24 ATOM 24 C LIG 1 2.580 -0.193 0.179 0.00 0.00 +0.149 C BRANCH 24 25 ATOM 25 C LIG 1 3.912 0.593 0.340 0.00 0.00 +0.088 C ATOM 26 N LIG 1 4.574 0.157 1.589 0.00 0.00 -0.307 NA ATOM 27 H LIG 1 4.845 -0.821 1.461 0.00 0.00 +0.123 HD ATOM 28 C LIG 1 5.764 0.962 1.863 0.00 0.00 +0.117 C ATOM 29 C LIG 1 6.692 1.130 0.685 0.00 0.00 -0.030 A ATOM 30 C LIG 1 6.243 0.911 -0.628 0.00 0.00 -0.041 A ATOM 31 C LIG 1 7.117 1.116 -1.707 0.00 0.00 +0.004 A ATOM 32 C LIG 1 8.420 1.559 -1.484 0.00 0.00 +0.000 A ATOM 33 C LIG 1 8.864 1.792 -0.184 0.00 0.00 +0.000 A ATOM 34 C LIG 1 8.004 1.581 0.894 0.00 0.00 +0.005 A ATOM 35 C LIG 1 4.848 0.391 -0.873 0.00 0.00 +0.056 C ENDBRANCH 24 25 BRANCH 24 36 ATOM 36 O LIG 1 2.876 -1.591 0.025 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 2.102 -2.012 -0.409 0.00 0.00 +0.210 HD ENDBRANCH 24 36 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 6