REMARK Name = BDB048913 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.146 2.642 -0.394 0.00 0.00 +0.163 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -0.775 2.526 0.290 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.116 1.760 0.868 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.655 3.007 -0.654 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.300 3.756 -1.565 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 0.670 2.694 0.186 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 1.346 1.336 -0.190 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 0.639 0.733 -1.289 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 1.054 -0.143 -1.428 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 2.812 1.515 -0.603 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 11 N LIG 1 4.886 0.294 -0.783 0.00 0.00 -0.304 N ATOM 12 H LIG 1 5.332 1.175 -0.533 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 3.519 0.183 -0.762 0.00 0.00 +0.216 C ATOM 14 O LIG 1 2.925 -0.882 -0.900 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 5.783 -0.856 -0.857 0.00 0.00 +0.156 C ATOM 16 C LIG 1 6.021 -1.266 -2.305 0.00 0.00 +0.038 C BRANCH 15 19 ATOM 17 N LIG 1 8.043 -1.457 -0.086 0.00 0.00 -0.308 N ATOM 18 H LIG 1 7.758 -2.388 -0.385 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 7.097 -0.457 -0.148 0.00 0.00 +0.233 C ATOM 20 O LIG 1 7.247 0.675 0.313 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C LIG 1 9.286 -1.402 0.690 0.00 0.00 +0.102 C BRANCH 21 22 ATOM 22 C LIG 1 9.059 -1.654 2.218 0.00 0.00 +0.145 C BRANCH 22 23 ATOM 23 O LIG 1 8.572 -0.475 2.870 0.00 0.00 -0.389 OA ATOM 24 H LIG 1 8.545 -0.637 3.828 0.00 0.00 +0.210 HD ENDBRANCH 22 23 BRANCH 22 25 ATOM 25 C LIG 1 8.099 -2.803 2.529 0.00 0.00 +0.153 C BRANCH 25 26 ATOM 26 C LIG 1 8.466 -4.055 1.783 0.00 0.00 +0.309 C ATOM 27 O LIG 1 8.030 -4.333 0.671 0.00 0.00 -0.251 OA BRANCH 26 29 ATOM 28 C LIG 1 9.809 -5.972 1.822 0.00 0.00 +0.280 C ATOM 29 O LIG 1 9.377 -4.779 2.482 0.00 0.00 -0.468 OA ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 10.146 -0.143 0.434 0.00 0.00 +0.028 C BRANCH 30 31 ATOM 31 C LIG 1 10.477 0.139 -1.047 0.00 0.00 -0.015 C ATOM 32 C LIG 1 11.238 1.464 -1.162 0.00 0.00 +0.007 C ATOM 33 C LIG 1 11.298 -0.981 -1.692 0.00 0.00 +0.007 C ENDBRANCH 30 31 ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 34 ATOM 34 C LIG 1 1.216 3.254 1.522 0.00 0.00 +0.028 C BRANCH 34 35 ATOM 35 C LIG 1 0.808 4.694 1.916 0.00 0.00 -0.015 C ATOM 36 C LIG 1 -0.644 4.822 2.376 0.00 0.00 +0.007 C ATOM 37 C LIG 1 1.121 5.716 0.823 0.00 0.00 +0.007 C ENDBRANCH 34 35 ENDBRANCH 6 34 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 38 ATOM 38 N LIG 1 -3.437 1.199 -0.509 0.00 0.00 -0.302 N ATOM 39 H LIG 1 -4.417 1.025 -0.735 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -2.964 0.260 0.385 0.00 0.00 +0.234 C ATOM 41 O LIG 1 -2.182 0.544 1.295 0.00 0.00 -0.274 OA BRANCH 40 42 ATOM 42 C LIG 1 -3.572 -1.158 0.264 0.00 0.00 +0.166 C BRANCH 42 43 ATOM 43 N LIG 1 -4.604 -1.313 1.281 0.00 0.00 -0.269 N ATOM 44 H LIG 1 -4.546 -2.074 1.940 0.00 0.00 +0.153 HD ATOM 45 C LIG 1 -5.760 -0.605 1.279 0.00 0.00 +0.401 C ATOM 46 O LIG 1 -6.025 0.270 0.472 0.00 0.00 -0.226 OA BRANCH 45 47 ATOM 47 O LIG 1 -6.528 -1.004 2.316 0.00 0.00 -0.445 OA BRANCH 47 48 ATOM 48 C LIG 1 -7.787 -0.338 2.591 0.00 0.00 +0.107 C ATOM 49 C LIG 1 -7.584 1.150 2.901 0.00 0.00 +0.055 C ATOM 50 C LIG 1 -8.790 -0.550 1.450 0.00 0.00 +0.055 C ATOM 51 C LIG 1 -8.325 -1.028 3.853 0.00 0.00 +0.055 C ENDBRANCH 47 48 ENDBRANCH 45 47 ENDBRANCH 42 43 BRANCH 42 52 ATOM 52 C LIG 1 -3.996 -1.539 -1.165 0.00 0.00 +0.069 C BRANCH 52 53 ATOM 53 C LIG 1 -4.430 -2.970 -1.290 0.00 0.00 -0.020 A ATOM 54 C LIG 1 -5.778 -3.446 -1.400 0.00 0.00 +0.003 A ATOM 55 C LIG 1 -5.723 -4.835 -1.501 0.00 0.00 +0.047 A ATOM 56 C LIG 1 -6.869 -5.632 -1.624 0.00 0.00 +0.026 A ATOM 57 C LIG 1 -8.109 -4.987 -1.646 0.00 0.00 +0.002 A ATOM 58 C LIG 1 -8.198 -3.600 -1.550 0.00 0.00 +0.001 A ATOM 59 N LIG 1 -4.395 -5.192 -1.460 0.00 0.00 -0.360 N ATOM 60 H LIG 1 -4.055 -6.140 -1.529 0.00 0.00 +0.165 HD ATOM 61 C LIG 1 -7.042 -2.818 -1.430 0.00 0.00 +0.010 A ATOM 62 C LIG 1 -3.607 -4.079 -1.337 0.00 0.00 +0.087 A ENDBRANCH 52 53 ENDBRANCH 42 52 ENDBRANCH 40 42 ENDBRANCH 1 38 BRANCH 1 63 ATOM 63 C LIG 1 -3.995 3.470 -1.389 0.00 0.00 +0.069 C BRANCH 63 64 ATOM 64 C LIG 1 -5.479 3.280 -1.251 0.00 0.00 -0.020 A ATOM 65 C LIG 1 -6.316 2.469 -2.089 0.00 0.00 +0.003 A ATOM 66 C LIG 1 -7.620 2.571 -1.602 0.00 0.00 +0.047 A ATOM 67 C LIG 1 -8.700 1.889 -2.177 0.00 0.00 +0.026 A ATOM 68 C LIG 1 -8.438 1.077 -3.284 0.00 0.00 +0.002 A ATOM 69 C LIG 1 -7.149 0.954 -3.795 0.00 0.00 +0.001 A ATOM 70 N LIG 1 -7.581 3.419 -0.519 0.00 0.00 -0.360 N ATOM 71 H LIG 1 -8.384 3.670 0.035 0.00 0.00 +0.165 HD ATOM 72 C LIG 1 -6.081 1.643 -3.209 0.00 0.00 +0.010 A ATOM 73 C LIG 1 -6.299 3.851 -0.298 0.00 0.00 +0.087 A ENDBRANCH 63 64 ENDBRANCH 1 63 TORSDOF 27