REMARK Name = BDB043906 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.836 -2.324 -0.108 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.188 -1.331 -0.459 0.00 0.00 -0.306 N ATOM 3 H LIG 1 0.040 -0.699 -1.211 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.309 -1.064 0.292 0.00 0.00 +0.237 C ATOM 5 O LIG 1 -1.701 -1.705 1.256 0.00 0.00 -0.271 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.084 0.091 -0.238 0.00 0.00 +0.065 C ATOM 7 C LIG 1 -3.306 0.352 0.260 0.00 0.00 +0.011 C BRANCH 7 8 ATOM 8 C LIG 1 -4.244 1.458 -0.146 0.00 0.00 +0.158 C BRANCH 8 9 ATOM 9 O LIG 1 -3.700 2.204 -1.241 0.00 0.00 -0.386 OA ATOM 10 H LIG 1 -3.572 1.593 -1.984 0.00 0.00 +0.210 HD ENDBRANCH 8 9 BRANCH 8 11 ATOM 11 C LIG 1 -5.678 0.944 -0.492 0.00 0.00 +0.113 C BRANCH 11 12 ATOM 12 N LIG 1 -6.597 2.078 -0.619 0.00 0.00 -0.275 N ATOM 13 H LIG 1 -6.537 2.677 -1.431 0.00 0.00 +0.152 HD ATOM 14 C LIG 1 -7.144 2.678 0.475 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -7.082 2.242 1.613 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -7.738 3.828 0.085 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -8.417 4.670 1.053 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -7.438 5.220 2.096 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -8.968 5.843 0.228 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -9.595 3.933 1.702 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -5.701 0.089 -1.779 0.00 0.00 +0.060 C BRANCH 21 22 ATOM 22 C LIG 1 -6.971 -0.715 -1.939 0.00 0.00 -0.046 A ATOM 23 C LIG 1 -8.030 -0.236 -2.721 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -9.200 -0.984 -2.862 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -9.324 -2.214 -2.218 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -8.280 -2.697 -1.433 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -7.109 -1.952 -1.291 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 8 11 ENDBRANCH 7 8 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 C LIG 1 1.884 -1.783 0.912 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 O LIG 1 1.264 -1.423 2.145 0.00 0.00 -0.389 OA ATOM 30 H LIG 1 1.983 -1.174 2.763 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 2.648 -0.579 0.349 0.00 0.00 +0.129 C BRANCH 31 34 ATOM 32 N LIG 1 4.921 0.243 0.436 0.00 0.00 -0.304 N ATOM 33 H LIG 1 4.757 0.588 -0.508 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 3.906 -0.334 1.154 0.00 0.00 +0.216 C ATOM 35 O LIG 1 3.998 -0.614 2.345 0.00 0.00 -0.276 OA BRANCH 32 36 ATOM 36 C LIG 1 6.219 0.573 1.013 0.00 0.00 +0.159 C BRANCH 36 37 ATOM 37 C LIG 1 6.929 1.553 0.056 0.00 0.00 +0.234 C ATOM 38 N LIG 1 8.121 2.059 0.519 0.00 0.00 -0.310 N ATOM 39 H LIG 1 8.379 1.921 1.488 0.00 0.00 +0.149 HD ATOM 40 O LIG 1 6.448 1.845 -1.040 0.00 0.00 -0.274 OA BRANCH 38 41 ATOM 41 C LIG 1 8.898 3.016 -0.238 0.00 0.00 +0.139 C BRANCH 41 42 ATOM 42 C LIG 1 8.887 4.365 0.432 0.00 0.00 -0.030 A ATOM 43 C LIG 1 7.715 5.138 0.446 0.00 0.00 +0.005 A ATOM 44 C LIG 1 7.698 6.388 1.068 0.00 0.00 +0.000 A ATOM 45 C LIG 1 8.848 6.876 1.688 0.00 0.00 +0.000 A ATOM 46 C LIG 1 10.018 6.119 1.675 0.00 0.00 +0.000 A ATOM 47 C LIG 1 10.039 4.868 1.053 0.00 0.00 +0.005 A ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 36 37 BRANCH 36 48 ATOM 48 C LIG 1 7.076 -0.665 1.334 0.00 0.00 +0.034 C BRANCH 48 50 ATOM 49 C LIG 1 6.586 -2.081 -0.757 0.00 0.00 +0.007 C ATOM 50 C LIG 1 7.656 -1.448 0.133 0.00 0.00 -0.015 C ATOM 51 C LIG 1 8.596 -2.543 0.650 0.00 0.00 +0.007 C ENDBRANCH 48 50 ENDBRANCH 36 48 ENDBRANCH 32 36 ENDBRANCH 31 34 ENDBRANCH 28 31 ENDBRANCH 1 28 BRANCH 1 52 ATOM 52 C LIG 1 0.279 -3.696 0.342 0.00 0.00 +0.028 C BRANCH 52 53 ATOM 53 C LIG 1 -0.723 -4.361 -0.635 0.00 0.00 -0.009 C ATOM 54 C LIG 1 -0.130 -4.676 -2.019 0.00 0.00 +0.003 C ATOM 55 C LIG 1 0.890 -5.811 -1.984 0.00 0.00 +0.000 C ATOM 56 C LIG 1 0.306 -7.072 -1.352 0.00 0.00 +0.000 C ATOM 57 C LIG 1 -0.299 -6.800 0.022 0.00 0.00 +0.000 C ATOM 58 C LIG 1 -1.305 -5.649 -0.019 0.00 0.00 +0.003 C ENDBRANCH 52 53 ENDBRANCH 1 52 TORSDOF 22