REMARK Name = BDB045019 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.550 -2.059 0.014 0.00 0.00 +0.090 C ATOM 2 C LIG 1 -1.825 -1.285 0.402 0.00 0.00 +0.028 C ATOM 3 C LIG 1 -3.102 -2.042 0.020 0.00 0.00 +0.089 C ATOM 4 C LIG 1 -3.123 -3.416 0.706 0.00 0.00 +0.093 C ATOM 5 N LIG 1 -1.825 -4.089 0.735 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 -1.932 -5.099 0.644 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -0.844 -3.562 -0.206 0.00 0.00 +0.093 C ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -4.354 -1.240 0.363 0.00 0.00 +0.218 C ATOM 9 N LIG 1 -4.458 -0.051 -0.327 0.00 0.00 -0.308 N ATOM 10 H LIG 1 -3.755 0.196 -1.010 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -5.203 -1.613 1.165 0.00 0.00 -0.275 OA BRANCH 9 12 ATOM 12 C LIG 1 -5.556 0.882 -0.105 0.00 0.00 +0.105 C BRANCH 12 13 ATOM 13 C LIG 1 -5.088 2.276 -0.497 0.00 0.00 -0.027 A ATOM 14 C LIG 1 -4.893 2.642 -1.841 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -4.451 3.925 -2.172 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -4.191 4.855 -1.167 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -4.366 4.502 0.170 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -4.806 3.220 0.503 0.00 0.00 +0.005 A ENDBRANCH 12 13 BRANCH 12 19 ATOM 19 C LIG 1 -6.830 0.428 -0.841 0.00 0.00 +0.055 C BRANCH 19 20 ATOM 20 C LIG 1 -8.037 1.297 -0.506 0.00 0.00 +0.158 C BRANCH 20 21 ATOM 21 O LIG 1 -9.188 0.808 -1.185 0.00 0.00 -0.395 OA ATOM 22 H LIG 1 -9.024 0.885 -2.141 0.00 0.00 +0.209 HD ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 12 19 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 24 ATOM 23 N LIG 1 1.125 -0.561 1.162 0.00 0.00 -0.294 N ATOM 24 C LIG 1 0.591 -1.850 1.028 0.00 0.00 +0.220 C ATOM 25 O LIG 1 1.027 -2.793 1.695 0.00 0.00 -0.275 OA BRANCH 23 26 ATOM 26 C LIG 1 0.663 0.607 0.451 0.00 0.00 +0.077 C ATOM 27 C LIG 1 1.598 1.657 -0.098 0.00 0.00 +0.024 C ATOM 28 C LIG 1 0.856 0.761 -1.037 0.00 0.00 +0.024 C ENDBRANCH 23 26 BRANCH 23 29 ATOM 29 C LIG 1 2.085 -0.342 2.251 0.00 0.00 +0.145 C BRANCH 29 36 ATOM 30 N LIG 1 5.371 -1.012 0.684 0.00 0.00 -0.346 N ATOM 31 C LIG 1 5.762 -0.070 1.613 0.00 0.00 +0.049 A ATOM 32 C LIG 1 4.611 0.319 2.306 0.00 0.00 +0.005 A ATOM 33 C LIG 1 4.731 1.287 3.328 0.00 0.00 +0.010 A ATOM 34 C LIG 1 5.984 1.832 3.627 0.00 0.00 +0.001 A ATOM 35 C LIG 1 7.116 1.428 2.925 0.00 0.00 +0.002 A ATOM 36 C LIG 1 3.505 -0.427 1.775 0.00 0.00 -0.005 A ATOM 37 C LIG 1 7.026 0.470 1.910 0.00 0.00 +0.026 A ATOM 38 C LIG 1 4.026 -1.247 0.789 0.00 0.00 +0.092 A BRANCH 30 39 ATOM 39 C LIG 1 6.250 -1.703 -0.247 0.00 0.00 +0.124 C BRANCH 39 40 ATOM 40 C LIG 1 6.682 -0.840 -1.435 0.00 0.00 +0.049 C BRANCH 40 41 ATOM 41 C LIG 1 5.529 -0.465 -2.363 0.00 0.00 +0.161 C BRANCH 41 43 ATOM 42 C LIG 1 3.884 -1.371 -3.788 0.00 0.00 +0.193 C ATOM 43 O LIG 1 4.956 -1.657 -2.898 0.00 0.00 -0.383 OA ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 30 39 ENDBRANCH 29 36 ENDBRANCH 23 29 ENDBRANCH 1 24 TORSDOF 14