REMARK Name = BDB036117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.273 -0.535 -2.462 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -1.886 -0.532 -2.354 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -1.112 -0.396 -3.456 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -1.734 -0.233 -4.635 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -3.058 -0.186 -4.832 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -3.803 -0.327 -3.721 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.226 -0.689 -1.119 0.00 0.00 -0.311 N ATOM 8 C LIG 1 0.093 -0.184 -0.839 0.00 0.00 +0.115 C ATOM 9 C LIG 1 -0.243 -0.353 0.665 0.00 0.00 +0.004 C ATOM 10 C LIG 1 0.263 -1.659 1.279 0.00 0.00 +0.025 C ATOM 11 C LIG 1 1.787 -1.595 1.460 0.00 0.00 +0.085 C ATOM 12 N LIG 1 2.318 -0.220 1.547 0.00 0.00 -0.302 NA ATOM 13 C LIG 1 1.414 0.636 2.314 0.00 0.00 +0.085 C ATOM 14 C LIG 1 0.087 0.840 1.569 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -1.712 -0.368 0.191 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 3.695 -0.236 2.065 0.00 0.00 +0.088 C BRANCH 16 17 ATOM 17 C LIG 1 4.451 1.111 1.929 0.00 0.00 +0.003 C ATOM 18 C LIG 1 4.435 1.684 0.503 0.00 0.00 +0.005 C ATOM 19 C LIG 1 5.309 0.886 -0.463 0.00 0.00 +0.007 C ATOM 20 C LIG 1 6.777 0.784 0.003 0.00 0.00 -0.022 C ATOM 21 C LIG 1 7.573 -0.118 -0.976 0.00 0.00 +0.021 C ATOM 22 C LIG 1 9.046 0.343 -0.951 0.00 0.00 +0.024 C ATOM 23 C LIG 1 9.931 -0.544 -0.077 0.00 0.00 +0.019 C ATOM 24 C LIG 1 9.619 0.425 -2.369 0.00 0.00 +0.019 C ATOM 25 C LIG 1 8.929 1.741 -0.368 0.00 0.00 +0.139 C ATOM 26 O LIG 1 9.881 2.488 -0.170 0.00 0.00 -0.297 OA ATOM 27 C LIG 1 7.499 2.140 -0.108 0.00 0.00 +0.081 C ATOM 28 C LIG 1 6.822 0.234 1.450 0.00 0.00 +0.007 C ATOM 29 C LIG 1 5.900 0.979 2.424 0.00 0.00 +0.005 C ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 30 ATOM 30 O LIG 1 -4.110 -0.637 -1.389 0.00 0.00 -0.450 OA BRANCH 30 32 ATOM 31 C LIG 1 -5.421 -1.928 0.099 0.00 0.00 +0.082 A ATOM 32 C LIG 1 -4.631 -1.874 -1.064 0.00 0.00 +0.141 A ATOM 33 C LIG 1 -4.422 -3.050 -1.796 0.00 0.00 +0.050 A ATOM 34 C LIG 1 -4.981 -4.255 -1.357 0.00 0.00 +0.042 A ATOM 35 C LIG 1 -5.726 -4.290 -0.182 0.00 0.00 +0.124 A ATOM 36 F LIG 1 -6.237 -5.453 0.239 0.00 0.00 -0.205 F ATOM 37 C LIG 1 -5.938 -3.140 0.564 0.00 0.00 +0.055 A BRANCH 31 39 ATOM 38 N LIG 1 -6.516 0.242 0.717 0.00 0.00 -0.292 N ATOM 39 C LIG 1 -5.546 -0.743 0.958 0.00 0.00 +0.251 C ATOM 40 O LIG 1 -4.734 -0.686 1.883 0.00 0.00 -0.270 OA BRANCH 38 41 ATOM 41 C LIG 1 -6.408 1.491 1.562 0.00 0.00 +0.077 C ATOM 42 C LIG 1 -6.526 2.850 0.830 0.00 0.00 +0.022 C ATOM 43 C LIG 1 -7.279 3.369 2.076 0.00 0.00 +0.004 C ATOM 44 C LIG 1 -7.648 1.901 2.390 0.00 0.00 +0.022 C ENDBRANCH 38 41 BRANCH 38 46 ATOM 45 C LIG 1 -7.332 0.055 -1.678 0.00 0.00 +0.028 C ATOM 46 C LIG 1 -7.687 0.117 -0.194 0.00 0.00 +0.070 C ATOM 47 C LIG 1 -8.645 -1.004 0.211 0.00 0.00 +0.028 C ENDBRANCH 38 46 ENDBRANCH 31 39 ENDBRANCH 30 32 ENDBRANCH 1 30 TORSDOF 8