REMARK Name = BDB051023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.411 1.506 0.520 0.00 0.00 -0.014 A ATOM 2 C LIG 1 -0.843 0.207 0.366 0.00 0.00 +0.052 A ATOM 3 C LIG 1 0.553 0.025 0.435 0.00 0.00 +0.033 A ATOM 4 C LIG 1 1.337 1.132 0.702 0.00 0.00 +0.138 A ATOM 5 O LIG 1 2.655 0.794 0.720 0.00 0.00 -0.459 OA ATOM 6 C LIG 1 2.732 -0.541 0.450 0.00 0.00 +0.109 A ATOM 7 C LIG 1 0.835 2.412 0.907 0.00 0.00 +0.070 A ATOM 8 C LIG 1 1.463 -1.059 0.291 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.559 2.611 0.809 0.00 0.00 +0.037 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 4.104 -1.124 0.369 0.00 0.00 +0.058 C ATOM 11 C LIG 1 4.319 -1.866 -0.955 0.00 0.00 +0.026 C ATOM 12 C LIG 1 5.700 -2.521 -0.999 0.00 0.00 +0.085 C ATOM 13 N LIG 1 5.886 -3.426 0.143 0.00 0.00 -0.300 NA ATOM 14 C LIG 1 5.764 -2.705 1.417 0.00 0.00 +0.085 C ATOM 15 C LIG 1 4.384 -2.058 1.549 0.00 0.00 +0.026 C BRANCH 13 16 ATOM 16 C LIG 1 7.117 -4.242 0.086 0.00 0.00 +0.050 C ATOM 17 C LIG 1 8.417 -3.458 -0.132 0.00 0.00 +0.024 C ATOM 18 C LIG 1 6.985 -5.343 -0.976 0.00 0.00 +0.024 C ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 2 19 ATOM 19 C LIG 1 -1.647 -1.008 0.101 0.00 0.00 +0.245 C ATOM 20 N LIG 1 -2.504 -1.376 1.119 0.00 0.00 -0.307 N ATOM 21 H LIG 1 -2.379 -0.900 2.003 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -1.475 -1.636 -0.935 0.00 0.00 -0.270 OA BRANCH 20 23 ATOM 23 C LIG 1 -3.056 -2.721 1.181 0.00 0.00 +0.145 C BRANCH 23 24 ATOM 24 C LIG 1 -4.030 -2.999 0.073 0.00 0.00 +0.037 A ATOM 25 C LIG 1 -3.735 -4.238 -0.724 0.00 0.00 +0.254 A ATOM 26 O LIG 1 -2.823 -5.010 -0.437 0.00 0.00 -0.268 OA ATOM 27 N LIG 1 -4.562 -4.497 -1.786 0.00 0.00 -0.326 N ATOM 28 H LIG 1 -4.326 -5.325 -2.318 0.00 0.00 +0.169 HD ATOM 29 C LIG 1 -5.640 -3.727 -2.141 0.00 0.00 +0.016 A ATOM 30 C LIG 1 -6.408 -4.146 -3.355 0.00 0.00 +0.063 C ATOM 31 C LIG 1 -5.936 -2.647 -1.405 0.00 0.00 +0.024 A ATOM 32 C LIG 1 -5.134 -2.284 -0.245 0.00 0.00 -0.039 A ATOM 33 C LIG 1 -5.633 -1.087 0.511 0.00 0.00 +0.044 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 2 19 BRANCH 1 35 ATOM 34 C LIG 1 -3.677 1.870 1.625 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -2.906 1.700 0.328 0.00 0.00 +0.034 C ENDBRANCH 1 35 BRANCH 9 36 ATOM 36 N LIG 1 -1.092 3.919 0.931 0.00 0.00 -0.327 N BRANCH 36 37 ATOM 37 C LIG 1 -1.223 4.614 -0.380 0.00 0.00 +0.078 C ATOM 38 C LIG 1 0.074 5.274 -0.865 0.00 0.00 +0.050 C ATOM 39 C LIG 1 -0.183 6.028 -2.163 0.00 0.00 +0.161 C ATOM 40 O LIG 1 -1.232 6.982 -1.994 0.00 0.00 -0.380 OA ATOM 41 C LIG 1 -2.474 6.364 -1.659 0.00 0.00 +0.161 C ATOM 42 C LIG 1 -2.367 5.637 -0.327 0.00 0.00 +0.050 C ENDBRANCH 36 37 BRANCH 36 43 ATOM 43 C LIG 1 -0.636 4.708 2.094 0.00 0.00 +0.102 C ATOM 44 C LIG 1 -1.657 4.617 3.222 0.00 0.00 +0.024 C ENDBRANCH 36 43 ENDBRANCH 9 36 TORSDOF 9