REMARK Name = BDB045416 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.083 1.963 -0.271 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -1.216 1.140 -0.980 0.00 0.00 +0.046 A ATOM 3 C LIG 1 0.115 0.999 -0.566 0.00 0.00 +0.007 A ATOM 4 C LIG 1 0.611 1.667 0.569 0.00 0.00 -0.042 A ATOM 5 C LIG 1 -0.270 2.503 1.261 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -1.600 2.642 0.847 0.00 0.00 +0.046 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 2.074 1.461 0.955 0.00 0.00 +0.050 C ATOM 8 C LIG 1 2.348 0.002 1.409 0.00 0.00 +0.140 C ATOM 9 C LIG 1 1.985 -0.187 2.894 0.00 0.00 +0.113 C ATOM 10 N LIG 1 2.735 0.733 3.763 0.00 0.00 -0.313 NA ATOM 11 H LIG 1 3.728 0.582 3.557 0.00 0.00 +0.122 HD ATOM 12 C LIG 1 2.403 2.117 3.432 0.00 0.00 +0.081 C ATOM 13 C LIG 1 2.686 2.457 1.966 0.00 0.00 +0.026 C BRANCH 8 14 ATOM 14 O LIG 1 3.752 -0.300 1.276 0.00 0.00 -0.370 OA BRANCH 14 15 ATOM 15 C LIG 1 4.097 -0.795 -0.018 0.00 0.00 +0.195 C BRANCH 15 16 ATOM 16 C LIG 1 5.588 -0.992 -0.098 0.00 0.00 -0.020 A ATOM 17 C LIG 1 6.299 -0.574 -1.234 0.00 0.00 +0.029 A ATOM 18 C LIG 1 7.684 -0.763 -1.341 0.00 0.00 +0.031 A ATOM 19 N LIG 1 8.334 -0.384 -2.529 0.00 0.00 -0.344 N ATOM 20 H LIG 1 7.906 0.437 -2.949 0.00 0.00 +0.146 HD ATOM 21 C LIG 1 9.788 -0.311 -2.462 0.00 0.00 +0.102 C ATOM 22 C LIG 1 10.350 -1.579 -1.839 0.00 0.00 +0.023 C ATOM 23 C LIG 1 9.837 -1.715 -0.410 0.00 0.00 +0.038 C ATOM 24 C LIG 1 8.354 -1.459 -0.321 0.00 0.00 -0.026 A ATOM 25 C LIG 1 7.652 -1.874 0.819 0.00 0.00 +0.006 A ATOM 26 C LIG 1 6.282 -1.643 0.928 0.00 0.00 +0.006 A ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 4 7 BRANCH 1 27 ATOM 27 O LIG 1 -3.400 2.192 -0.548 0.00 0.00 -0.492 OA BRANCH 27 28 ATOM 28 C LIG 1 -3.991 1.570 -1.690 0.00 0.00 +0.231 C BRANCH 28 29 ATOM 29 C LIG 1 -4.483 0.158 -1.371 0.00 0.00 +0.069 C BRANCH 29 30 ATOM 30 C LIG 1 -5.558 0.150 -0.288 0.00 0.00 +0.163 C BRANCH 30 31 ATOM 31 O LIG 1 -6.727 0.790 -0.798 0.00 0.00 -0.375 OA BRANCH 31 32 ATOM 32 C LIG 1 -7.747 0.968 0.187 0.00 0.00 +0.198 C BRANCH 32 34 ATOM 33 C LIG 1 -9.424 -0.836 -0.425 0.00 0.00 +0.125 A ATOM 34 C LIG 1 -8.492 -0.310 0.479 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -8.247 -1.012 1.671 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -8.929 -2.198 1.953 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -9.869 -2.695 1.053 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -10.124 -2.010 -0.135 0.00 0.00 +0.046 A BRANCH 33 40 ATOM 39 C LIG 1 -9.118 -0.795 -2.701 0.00 0.00 +0.277 C ATOM 40 O LIG 1 -9.713 -0.149 -1.575 0.00 0.00 -0.495 OA ENDBRANCH 33 40 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 12