REMARK Name = BDB059945 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.030 -2.137 0.909 0.00 0.00 +0.233 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.501 -1.752 -0.473 0.00 0.00 +0.076 C BRANCH 2 6 ATOM 3 C LIG 1 -3.094 0.634 -0.175 0.00 0.00 +0.122 A ATOM 4 C LIG 1 -3.176 -0.743 -0.357 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -2.012 -1.513 -0.464 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -0.749 -0.916 -0.386 0.00 0.00 -0.044 A ATOM 7 C LIG 1 -0.669 0.465 -0.183 0.00 0.00 +0.007 A ATOM 8 C LIG 1 -1.833 1.229 -0.073 0.00 0.00 +0.046 A BRANCH 3 9 ATOM 9 O LIG 1 -4.139 1.500 -0.045 0.00 0.00 -0.477 OA BRANCH 9 10 ATOM 10 C LIG 1 -5.421 1.236 -0.631 0.00 0.00 +0.180 C ATOM 11 C LIG 1 -6.169 2.577 -0.479 0.00 0.00 +0.065 C ATOM 12 C LIG 1 -5.291 0.947 -2.139 0.00 0.00 +0.065 C BRANCH 10 15 ATOM 13 N LIG 1 -7.512 -0.115 -0.458 0.00 0.00 -0.312 N ATOM 14 H LIG 1 -7.687 0.181 -1.408 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 -6.284 0.170 0.116 0.00 0.00 +0.256 C ATOM 16 O LIG 1 -5.930 -0.364 1.166 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 C LIG 1 -8.366 -1.153 0.086 0.00 0.00 +0.104 C BRANCH 17 18 ATOM 18 C LIG 1 -9.818 -1.016 -0.370 0.00 0.00 +0.018 C BRANCH 18 20 ATOM 19 C LIG 1 -10.170 1.461 0.202 0.00 0.00 +0.004 C ATOM 20 C LIG 1 -10.630 0.026 0.405 0.00 0.00 -0.002 C ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 10 15 ENDBRANCH 9 10 ENDBRANCH 3 9 ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 O LIG 1 2.160 -3.006 0.796 0.00 0.00 -0.492 OA BRANCH 21 22 ATOM 22 C LIG 1 3.405 -2.455 0.696 0.00 0.00 +0.121 A ATOM 23 C LIG 1 3.707 -1.101 0.575 0.00 0.00 +0.047 A ATOM 24 C LIG 1 5.040 -0.677 0.466 0.00 0.00 +0.027 A ATOM 25 C LIG 1 6.087 -1.599 0.483 0.00 0.00 +0.035 A ATOM 26 C LIG 1 5.779 -2.958 0.601 0.00 0.00 +0.027 A ATOM 27 C LIG 1 4.450 -3.379 0.705 0.00 0.00 +0.047 A BRANCH 25 28 ATOM 28 N LIG 1 7.449 -1.254 0.367 0.00 0.00 -0.269 N ATOM 29 H LIG 1 8.101 -2.020 0.424 0.00 0.00 +0.156 HD ATOM 30 C LIG 1 8.004 0.019 0.351 0.00 0.00 +0.308 C ATOM 31 N LIG 1 9.368 -0.062 0.103 0.00 0.00 -0.269 N ATOM 32 H LIG 1 9.702 -0.946 -0.246 0.00 0.00 +0.156 HD ATOM 33 O LIG 1 7.382 1.058 0.526 0.00 0.00 -0.252 OA BRANCH 31 34 ATOM 34 C LIG 1 10.307 0.992 0.095 0.00 0.00 +0.035 A ATOM 35 C LIG 1 10.023 2.294 0.509 0.00 0.00 +0.023 A ATOM 36 C LIG 1 11.015 3.281 0.475 0.00 0.00 +0.002 A ATOM 37 C LIG 1 12.299 2.972 0.032 0.00 0.00 +0.000 A ATOM 38 C LIG 1 12.595 1.675 -0.375 0.00 0.00 +0.002 A ATOM 39 C LIG 1 11.604 0.689 -0.342 0.00 0.00 +0.023 A ENDBRANCH 31 34 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 12