REMARK Name = BDB029608 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.173 2.501 -0.383 0.00 0.00 +0.028 A ATOM 2 C LIG 1 2.115 1.860 0.272 0.00 0.00 +0.039 A ATOM 3 C LIG 1 1.052 1.230 -0.422 0.00 0.00 +0.080 A ATOM 4 C LIG 1 0.036 0.599 0.480 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.704 -0.507 0.071 0.00 0.00 -0.292 N ATOM 6 C LIG 1 -0.646 -1.022 -1.284 0.00 0.00 +0.149 C ATOM 7 C LIG 1 -0.984 0.087 -2.264 0.00 0.00 +0.248 C ATOM 8 O LIG 1 0.185 0.747 -2.727 0.00 0.00 -0.490 OA ATOM 9 O LIG 1 -0.079 1.062 1.618 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.064 1.266 -1.822 0.00 0.00 +0.133 A ATOM 11 C LIG 1 2.126 1.915 -2.477 0.00 0.00 +0.048 A ATOM 12 C LIG 1 3.165 2.520 -1.770 0.00 0.00 +0.026 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 4.235 3.062 0.341 0.00 0.00 -0.341 N ATOM 14 H LIG 1 3.876 3.375 1.245 0.00 0.00 +0.146 HD BRANCH 13 20 ATOM 15 C LIG 1 6.633 -1.339 -2.124 0.00 0.00 +0.109 C ATOM 16 C LIG 1 6.268 -1.261 -0.665 0.00 0.00 +0.213 C ATOM 17 N LIG 1 6.829 -0.227 0.051 0.00 0.00 -0.295 N ATOM 18 C LIG 1 7.420 0.995 -0.470 0.00 0.00 +0.078 C ATOM 19 C LIG 1 6.272 1.995 -0.721 0.00 0.00 +0.044 C ATOM 20 C LIG 1 5.449 2.244 0.563 0.00 0.00 +0.074 C ATOM 21 C LIG 1 5.189 0.955 1.375 0.00 0.00 +0.044 C ATOM 22 C LIG 1 8.321 1.429 0.694 0.00 0.00 +0.024 C ATOM 23 C LIG 1 7.673 0.808 1.947 0.00 0.00 +0.024 C ATOM 24 C LIG 1 6.443 0.058 1.421 0.00 0.00 +0.078 C ATOM 25 O LIG 1 5.525 -2.096 -0.152 0.00 0.00 -0.276 OA ENDBRANCH 13 20 ENDBRANCH 1 13 BRANCH 5 26 ATOM 26 C LIG 1 -1.715 -1.063 0.982 0.00 0.00 +0.140 C BRANCH 26 27 ATOM 27 C LIG 1 -3.173 -0.816 0.539 0.00 0.00 +0.146 C BRANCH 27 28 ATOM 28 O LIG 1 -3.413 0.576 0.303 0.00 0.00 -0.389 OA ATOM 29 H LIG 1 -4.369 0.706 0.475 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 -4.159 -1.319 1.619 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 N LIG 1 -5.561 -0.953 1.306 0.00 0.00 -0.295 NA ATOM 32 C LIG 1 -6.085 -1.737 0.167 0.00 0.00 +0.120 C ATOM 33 C LIG 1 -7.570 -1.561 -0.072 0.00 0.00 -0.030 A ATOM 34 C LIG 1 -8.412 -1.067 0.939 0.00 0.00 -0.042 A ATOM 35 C LIG 1 -9.787 -0.939 0.701 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -10.329 -1.325 -0.525 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -9.501 -1.835 -1.522 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -7.826 -0.617 2.251 0.00 0.00 +0.051 C ATOM 39 C LIG 1 -8.129 -1.954 -1.297 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -6.418 -1.179 2.485 0.00 0.00 +0.089 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 5 26 TORSDOF 7