REMARK Name = BDB055220 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.756 -1.468 -0.740 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.914 -1.125 -1.684 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.353 -1.031 -0.046 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.559 -1.317 1.133 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.296 -0.109 -0.838 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -2.550 -0.032 -0.084 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -2.498 -0.251 0.908 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.730 0.419 -0.633 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -3.805 0.821 -1.792 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -4.915 0.517 0.345 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -4.987 -0.714 1.136 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.313 -1.454 0.978 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -6.099 -1.146 1.799 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -6.137 -2.255 2.309 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -7.088 -0.225 1.807 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -8.353 -0.493 2.463 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -9.164 0.800 2.283 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -9.097 -1.645 1.777 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -8.165 -0.747 3.963 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -4.756 1.758 1.248 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -4.646 3.060 0.488 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -3.493 3.851 0.606 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -3.375 5.043 -0.112 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -4.409 5.459 -0.948 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.564 4.688 -1.063 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.685 3.496 -0.346 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -0.631 1.271 -1.019 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -0.651 1.732 -2.436 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -1.804 2.148 -3.064 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -2.746 2.097 -2.684 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -1.476 2.473 -4.349 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -0.192 2.315 -4.575 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 0.335 1.876 -3.388 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 1.807 -2.253 -0.093 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 2.670 -2.990 -1.141 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 1.902 -4.003 -2.026 0.00 0.00 -0.009 C ATOM 37 C LIG 1 2.811 -4.539 -3.148 0.00 0.00 +0.003 C ATOM 38 C LIG 1 3.869 -5.522 -2.647 0.00 0.00 +0.000 C ATOM 39 C LIG 1 3.246 -6.669 -1.857 0.00 0.00 +0.000 C ATOM 40 C LIG 1 2.350 -6.161 -0.730 0.00 0.00 +0.000 C ATOM 41 C LIG 1 1.296 -5.185 -1.249 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 42 ATOM 42 C LIG 1 2.651 -1.370 0.879 0.00 0.00 +0.138 C BRANCH 42 43 ATOM 43 O LIG 1 3.548 -2.179 1.649 0.00 0.00 -0.390 OA ATOM 44 H LIG 1 2.999 -2.817 2.147 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 3.475 -0.286 0.167 0.00 0.00 +0.078 C BRANCH 45 46 ATOM 46 C LIG 1 4.299 0.636 1.102 0.00 0.00 +0.156 C BRANCH 46 49 ATOM 47 N LIG 1 6.363 1.259 -0.047 0.00 0.00 -0.313 N ATOM 48 H LIG 1 6.713 0.528 0.571 0.00 0.00 +0.149 HD ATOM 49 C LIG 1 5.048 1.615 0.160 0.00 0.00 +0.246 C ATOM 50 O LIG 1 4.503 2.566 -0.392 0.00 0.00 -0.273 OA BRANCH 47 51 ATOM 51 C LIG 1 7.287 2.025 -0.853 0.00 0.00 +0.107 C BRANCH 51 53 ATOM 52 C LIG 1 7.287 4.167 0.533 0.00 0.00 +0.009 C ATOM 53 C LIG 1 8.128 3.034 -0.055 0.00 0.00 -0.000 C ATOM 54 C LIG 1 8.948 2.354 1.042 0.00 0.00 +0.009 C ENDBRANCH 51 53 ENDBRANCH 47 51 ENDBRANCH 46 49 BRANCH 46 55 ATOM 55 O LIG 1 5.259 -0.142 1.848 0.00 0.00 -0.378 OA ATOM 56 H LIG 1 4.858 -1.032 1.969 0.00 0.00 +0.211 HD ENDBRANCH 46 55 BRANCH 46 57 ATOM 57 C LIG 1 3.417 1.432 2.094 0.00 0.00 +0.122 C BRANCH 57 58 ATOM 58 N LIG 1 4.184 2.230 3.063 0.00 0.00 -0.327 NA ATOM 59 H LIG 1 4.663 2.982 2.565 0.00 0.00 +0.118 HD ATOM 60 H LIG 1 4.935 1.637 3.428 0.00 0.00 +0.118 HD ENDBRANCH 57 58 ENDBRANCH 46 57 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 34 42 ENDBRANCH 1 34 TORSDOF 23