REMARK Name = BDB031195 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.774 -1.884 -0.984 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -0.638 -2.821 0.012 0.00 0.00 -0.346 N ATOM 3 H LIG 1 -1.413 -3.229 0.527 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 0.694 -3.042 0.199 0.00 0.00 +0.117 A ATOM 5 C LIG 1 1.351 -2.216 -0.697 0.00 0.00 +0.143 A ATOM 6 N LIG 1 0.410 -1.498 -1.418 0.00 0.00 -0.226 NA ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -3.293 -1.050 0.709 0.00 0.00 +0.227 C ATOM 8 N LIG 1 -2.717 -0.544 -0.440 0.00 0.00 -0.288 N ATOM 9 C LIG 1 -2.128 -1.427 -1.447 0.00 0.00 +0.144 C ATOM 10 C LIG 1 -2.063 -0.560 -2.704 0.00 0.00 +0.063 C ATOM 11 C LIG 1 -1.811 0.841 -2.151 0.00 0.00 +0.134 C ATOM 12 C LIG 1 -2.630 0.851 -0.856 0.00 0.00 +0.140 C ATOM 13 O LIG 1 -3.240 -2.263 0.943 0.00 0.00 -0.275 OA BRANCH 11 14 ATOM 14 O LIG 1 -2.228 1.844 -3.065 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -3.150 1.667 -3.321 0.00 0.00 +0.210 HD ENDBRANCH 11 14 BRANCH 7 16 ATOM 16 C LIG 1 -3.949 -0.060 1.693 0.00 0.00 +0.146 C BRANCH 16 20 ATOM 17 C LIG 1 -6.887 1.675 0.332 0.00 0.00 +0.255 A ATOM 18 N LIG 1 -7.003 0.465 -0.217 0.00 0.00 -0.040 NA ATOM 19 O LIG 1 -5.928 -0.259 0.273 0.00 0.00 -0.355 OA ATOM 20 C LIG 1 -5.178 0.538 1.089 0.00 0.00 +0.153 A ATOM 21 C LIG 1 -5.758 1.784 1.156 0.00 0.00 +0.115 A BRANCH 17 23 ATOM 22 C LIG 1 -8.863 2.282 -0.745 0.00 0.00 +0.279 C ATOM 23 O LIG 1 -7.770 2.667 0.082 0.00 0.00 -0.478 OA ENDBRANCH 17 23 ENDBRANCH 16 20 BRANCH 16 24 ATOM 24 C LIG 1 -4.214 -0.704 3.084 0.00 0.00 +0.002 C ATOM 25 C LIG 1 -4.367 0.364 4.174 0.00 0.00 +0.008 C ATOM 26 C LIG 1 -5.420 -1.652 3.129 0.00 0.00 +0.008 C ENDBRANCH 16 24 ENDBRANCH 7 16 ENDBRANCH 1 9 BRANCH 5 27 ATOM 27 C LIG 1 2.817 -2.155 -0.861 0.00 0.00 +0.267 C ATOM 28 N LIG 1 3.391 -1.190 -1.708 0.00 0.00 -0.288 N ATOM 29 C LIG 1 2.620 -0.172 -2.406 0.00 0.00 +0.133 C ATOM 30 O LIG 1 3.531 -2.956 -0.256 0.00 0.00 -0.268 OA BRANCH 28 31 ATOM 31 C LIG 1 4.762 -1.442 -2.202 0.00 0.00 +0.159 C ATOM 32 C LIG 1 4.887 -2.743 -2.994 0.00 0.00 +0.038 C BRANCH 31 33 ATOM 33 C LIG 1 5.854 -1.313 -1.112 0.00 0.00 +0.234 C ATOM 34 N LIG 1 5.525 -0.440 -0.098 0.00 0.00 -0.310 N ATOM 35 H LIG 1 4.577 -0.087 -0.071 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 6.972 -1.811 -1.227 0.00 0.00 -0.274 OA BRANCH 34 37 ATOM 37 C LIG 1 6.429 -0.101 0.972 0.00 0.00 +0.139 C BRANCH 37 38 ATOM 38 C LIG 1 6.828 1.349 0.878 0.00 0.00 -0.030 A ATOM 39 C LIG 1 7.808 1.748 -0.043 0.00 0.00 +0.005 A ATOM 40 C LIG 1 8.169 3.091 -0.157 0.00 0.00 +0.000 A ATOM 41 C LIG 1 7.553 4.048 0.647 0.00 0.00 +0.000 A ATOM 42 C LIG 1 6.572 3.664 1.561 0.00 0.00 +0.000 A ATOM 43 C LIG 1 6.208 2.321 1.674 0.00 0.00 +0.005 A ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 31 33 ENDBRANCH 28 31 ENDBRANCH 5 27 TORSDOF 11