REMARK Name = BDB012047 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.836 -1.778 -1.305 0.00 0.00 +0.126 A ATOM 2 N LIG 1 -1.821 -1.648 -0.427 0.00 0.00 -0.223 NA ATOM 3 C LIG 1 -1.264 -0.420 -0.283 0.00 0.00 +0.125 A ATOM 4 C LIG 1 -1.706 0.724 -0.953 0.00 0.00 +0.035 A ATOM 5 C LIG 1 -2.754 0.553 -1.861 0.00 0.00 +0.016 A ATOM 6 C LIG 1 -3.318 -0.710 -2.049 0.00 0.00 +0.044 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -1.149 2.062 -0.742 0.00 0.00 +0.084 A ATOM 8 N LIG 1 -1.841 3.068 -0.077 0.00 0.00 -0.299 N ATOM 9 C LIG 1 -1.008 4.179 -0.033 0.00 0.00 +0.139 A ATOM 10 C LIG 1 -1.504 5.351 0.598 0.00 0.00 +0.050 A ATOM 11 C LIG 1 -2.740 5.361 1.140 0.00 0.00 -0.046 A ATOM 12 C LIG 1 -3.584 4.170 1.086 0.00 0.00 +0.021 A ATOM 13 C LIG 1 -3.313 6.565 1.824 0.00 0.00 +0.044 C ATOM 14 N LIG 1 0.148 3.938 -0.596 0.00 0.00 -0.227 NA ATOM 15 C LIG 1 -3.121 3.063 0.488 0.00 0.00 +0.093 A ATOM 16 C LIG 1 0.087 2.631 -1.030 0.00 0.00 +0.098 A BRANCH 16 17 ATOM 17 C LIG 1 1.245 2.006 -1.652 0.00 0.00 +0.006 A ATOM 18 C LIG 1 2.521 2.428 -1.260 0.00 0.00 +0.033 A ATOM 19 C LIG 1 3.641 1.828 -1.821 0.00 0.00 +0.039 A ATOM 20 C LIG 1 5.012 2.287 -1.432 0.00 0.00 +0.065 C ATOM 21 N LIG 1 3.549 0.849 -2.751 0.00 0.00 -0.260 NA ATOM 22 C LIG 1 2.310 0.473 -3.136 0.00 0.00 +0.111 A ATOM 23 C LIG 1 1.143 1.015 -2.629 0.00 0.00 +0.030 A ENDBRANCH 16 17 ENDBRANCH 4 7 BRANCH 1 25 ATOM 24 C LIG 1 -4.291 -3.577 -2.247 0.00 0.00 +0.235 C ATOM 25 N LIG 1 -3.344 -3.071 -1.379 0.00 0.00 -0.269 N ATOM 26 H LIG 1 -2.962 -3.691 -0.681 0.00 0.00 +0.156 HD ATOM 27 O LIG 1 -4.850 -2.952 -3.146 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 -4.594 -5.069 -1.956 0.00 0.00 +0.137 C ATOM 29 C LIG 1 -5.384 -5.685 -3.109 0.00 0.00 +0.034 C BRANCH 28 31 ATOM 30 C LIG 1 -5.402 -6.474 -0.120 0.00 0.00 +0.101 C ATOM 31 N LIG 1 -5.317 -5.130 -0.670 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 -6.263 -4.761 -0.813 0.00 0.00 +0.122 HD ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 1 25 BRANCH 3 33 ATOM 33 C LIG 1 -0.109 -0.426 0.563 0.00 0.00 -0.040 C ATOM 34 C LIG 1 0.937 -0.439 1.154 0.00 0.00 -0.059 C BRANCH 34 35 ATOM 35 C LIG 1 2.246 -0.442 1.726 0.00 0.00 +0.026 A ATOM 36 C LIG 1 3.352 -0.656 0.895 0.00 0.00 +0.025 A ATOM 37 C LIG 1 4.657 -0.626 1.410 0.00 0.00 -0.014 A ATOM 38 C LIG 1 4.865 -0.379 2.785 0.00 0.00 +0.003 A ATOM 39 C LIG 1 6.205 -0.347 3.236 0.00 0.00 +0.046 A ATOM 40 N LIG 1 7.272 -0.529 2.414 0.00 0.00 -0.260 NA ATOM 41 C LIG 1 7.024 -0.767 1.109 0.00 0.00 +0.111 A ATOM 42 C LIG 1 6.551 -0.052 4.670 0.00 0.00 +0.066 C ATOM 43 C LIG 1 3.729 -0.177 3.607 0.00 0.00 +0.011 A ATOM 44 C LIG 1 5.755 -0.830 0.569 0.00 0.00 +0.028 A ATOM 45 C LIG 1 2.433 -0.208 3.082 0.00 0.00 +0.017 A ENDBRANCH 34 35 ENDBRANCH 3 33 TORSDOF 7