REMARK Name = BDB054077 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.040 -0.321 0.945 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -2.409 -0.142 0.797 0.00 0.00 +0.152 A ATOM 3 O LIG 1 -3.095 1.046 0.947 0.00 0.00 -0.458 OA ATOM 4 C LIG 1 -4.415 0.812 0.575 0.00 0.00 +0.127 C ATOM 5 C LIG 1 -4.680 -0.667 0.367 0.00 0.00 +0.117 C ATOM 6 C LIG 1 -5.547 -1.266 1.479 0.00 0.00 +0.033 C ATOM 7 C LIG 1 -5.384 -0.760 -0.984 0.00 0.00 +0.169 C ATOM 8 O LIG 1 -5.091 -1.594 -1.843 0.00 0.00 -0.295 OA ATOM 9 C LIG 1 -6.569 0.168 -1.191 0.00 0.00 +0.192 C ATOM 10 C LIG 1 -6.537 1.424 -0.345 0.00 0.00 +0.177 C ATOM 11 O LIG 1 -7.522 2.146 -0.212 0.00 0.00 -0.291 OA ATOM 12 C LIG 1 -5.265 1.804 0.303 0.00 0.00 +0.090 C ATOM 13 C LIG 1 -3.273 -1.187 0.437 0.00 0.00 +0.058 A ATOM 14 C LIG 1 -2.777 -2.460 0.247 0.00 0.00 +0.128 A ATOM 15 C LIG 1 -1.409 -2.683 0.382 0.00 0.00 +0.092 A ATOM 16 C LIG 1 -0.552 -1.625 0.746 0.00 0.00 +0.139 A ENDROOT BRANCH 1 19 ATOM 17 N LIG 1 1.133 0.776 0.902 0.00 0.00 -0.307 N ATOM 18 H LIG 1 1.479 -0.072 0.464 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -0.178 0.837 1.308 0.00 0.00 +0.251 C ATOM 20 O LIG 1 -0.629 1.789 1.935 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 2.075 1.818 1.234 0.00 0.00 +0.140 C BRANCH 21 29 ATOM 22 C LIG 1 5.715 0.746 1.019 0.00 0.00 +0.121 A ATOM 23 C LIG 1 5.991 0.916 -0.334 0.00 0.00 +0.054 A ATOM 24 C LIG 1 5.008 1.389 -1.221 0.00 0.00 -0.014 A ATOM 25 C LIG 1 3.710 1.705 -0.745 0.00 0.00 -0.013 A ATOM 26 C LIG 1 2.760 2.172 -1.683 0.00 0.00 +0.009 A ATOM 27 C LIG 1 3.076 2.325 -3.035 0.00 0.00 +0.001 A ATOM 28 C LIG 1 4.351 2.013 -3.486 0.00 0.00 +0.001 A ATOM 29 C LIG 1 3.432 1.534 0.637 0.00 0.00 -0.019 A ATOM 30 C LIG 1 5.309 1.548 -2.585 0.00 0.00 +0.008 A ATOM 31 C LIG 1 4.439 1.046 1.491 0.00 0.00 +0.051 A BRANCH 22 32 ATOM 32 O LIG 1 6.575 0.285 1.975 0.00 0.00 -0.492 OA BRANCH 32 34 ATOM 33 C LIG 1 8.190 -1.313 1.133 0.00 0.00 +0.048 C ATOM 34 C LIG 1 7.949 0.098 1.638 0.00 0.00 +0.225 C ENDBRANCH 32 34 ENDBRANCH 22 32 ENDBRANCH 21 29 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 9 35 ATOM 35 C LIG 1 -6.715 0.533 -2.648 0.00 0.00 +0.148 C ATOM 36 O LIG 1 -6.026 1.416 -3.164 0.00 0.00 -0.296 OA ATOM 37 C LIG 1 -7.694 -0.267 -3.466 0.00 0.00 +0.087 C ENDBRANCH 9 35 BRANCH 14 38 ATOM 38 O LIG 1 -3.635 -3.473 -0.042 0.00 0.00 -0.506 OA ATOM 39 H LIG 1 -3.133 -4.224 -0.404 0.00 0.00 +0.292 HD ENDBRANCH 14 38 BRANCH 16 40 ATOM 40 O LIG 1 0.790 -1.905 0.847 0.00 0.00 -0.494 OA ATOM 41 C LIG 1 1.086 -2.479 2.124 0.00 0.00 +0.277 C ENDBRANCH 16 40 TORSDOF 8