REMARK Name = BDB000412 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.259 -0.087 0.415 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.567 -1.051 1.171 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 0.498 -1.965 0.718 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 0.119 -1.199 2.081 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.076 -0.152 -1.093 0.00 0.00 +0.025 C BRANCH 5 6 ATOM 6 C LIG 1 1.580 0.004 -1.473 0.00 0.00 -0.003 C BRANCH 6 7 ATOM 7 C LIG 1 1.844 -0.236 -3.006 0.00 0.00 -0.014 C ATOM 8 C LIG 1 3.271 -0.747 -3.262 0.00 0.00 +0.007 C ATOM 9 C LIG 1 0.882 -1.228 -3.675 0.00 0.00 +0.007 C ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 2.079 1.415 -1.039 0.00 0.00 +0.039 C BRANCH 10 11 ATOM 11 C LIG 1 3.571 1.581 -0.888 0.00 0.00 -0.043 A ATOM 12 C LIG 1 4.265 0.878 0.107 0.00 0.00 +0.053 A ATOM 13 C LIG 1 5.646 1.050 0.266 0.00 0.00 +0.162 A ATOM 14 C LIG 1 6.348 1.953 -0.552 0.00 0.00 +0.162 A ATOM 15 C LIG 1 5.653 2.659 -1.539 0.00 0.00 +0.049 A ATOM 16 C LIG 1 4.276 2.476 -1.703 0.00 0.00 +0.007 A BRANCH 14 17 ATOM 17 O LIG 1 7.697 2.060 -0.317 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 8.428 2.987 -1.107 0.00 0.00 +0.277 C ENDBRANCH 14 17 BRANCH 13 19 ATOM 19 O LIG 1 6.356 0.409 1.253 0.00 0.00 -0.488 OA BRANCH 19 20 ATOM 20 C LIG 1 6.025 -0.970 1.421 0.00 0.00 +0.231 C BRANCH 20 21 ATOM 21 C LIG 1 7.186 -1.659 2.130 0.00 0.00 +0.069 C BRANCH 21 22 ATOM 22 C LIG 1 8.471 -1.600 1.304 0.00 0.00 +0.163 C BRANCH 22 23 ATOM 23 O LIG 1 9.510 -2.372 1.913 0.00 0.00 -0.383 OA ATOM 24 C LIG 1 10.174 -1.678 2.960 0.00 0.00 +0.193 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 C LIG 1 -1.766 -0.368 0.703 0.00 0.00 +0.132 C BRANCH 25 26 ATOM 26 O LIG 1 -1.951 -0.469 2.129 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -1.534 0.318 2.528 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -2.699 0.739 0.179 0.00 0.00 +0.046 C BRANCH 28 29 ATOM 29 C LIG 1 -4.193 0.417 0.427 0.00 0.00 +0.080 C BRANCH 29 32 ATOM 30 N LIG 1 -5.785 -1.425 -0.141 0.00 0.00 -0.314 N ATOM 31 H LIG 1 -5.941 -2.189 -0.792 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 -4.637 -0.751 -0.459 0.00 0.00 +0.216 C ATOM 33 O LIG 1 -4.027 -1.073 -1.479 0.00 0.00 -0.276 OA BRANCH 30 34 ATOM 34 C LIG 1 -6.377 -1.535 1.183 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 C LIG 1 -7.779 -2.156 1.197 0.00 0.00 +0.089 C ATOM 36 C LIG 1 -7.769 -3.611 0.726 0.00 0.00 +0.019 C BRANCH 35 40 ATOM 37 C LIG 1 -9.938 0.833 0.286 0.00 0.00 +0.128 C ATOM 38 N LIG 1 -8.985 -0.054 0.905 0.00 0.00 -0.318 N ATOM 39 H LIG 1 -8.708 0.140 1.859 0.00 0.00 +0.148 HD ATOM 40 C LIG 1 -8.766 -1.317 0.392 0.00 0.00 +0.217 C ATOM 41 O LIG 1 -9.328 -1.731 -0.617 0.00 0.00 -0.275 OA ENDBRANCH 35 40 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 29 32 BRANCH 29 42 ATOM 42 C LIG 1 -5.137 1.631 0.193 0.00 0.00 -0.005 C ATOM 43 C LIG 1 -5.025 2.653 1.328 0.00 0.00 +0.008 C ATOM 44 C LIG 1 -4.923 2.322 -1.157 0.00 0.00 +0.008 C ENDBRANCH 29 42 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 21