REMARK Name = BDB036773 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.633 0.418 0.862 0.00 0.00 +0.235 C ATOM 2 C LIG 1 -0.455 1.466 0.556 0.00 0.00 +0.183 C ATOM 3 C LIG 1 -1.707 1.283 1.438 0.00 0.00 +0.171 C ATOM 4 C LIG 1 -1.679 0.024 2.313 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -0.340 -0.007 3.065 0.00 0.00 +0.175 C ATOM 6 O LIG 1 0.833 0.150 2.249 0.00 0.00 -0.357 OA ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -2.951 1.365 0.686 0.00 0.00 -0.243 N ATOM 8 N LIG 1 -3.978 2.076 1.184 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 -4.991 1.961 0.337 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 -4.600 1.150 -0.699 0.00 0.00 +0.113 A ATOM 11 C LIG 1 -3.301 0.750 -0.481 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 -5.459 0.791 -1.814 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -5.015 -0.034 -2.856 0.00 0.00 +0.048 A ATOM 14 C LIG 1 -5.874 -0.352 -3.905 0.00 0.00 +0.124 A ATOM 15 F LIG 1 -5.435 -1.142 -4.895 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -7.175 0.132 -3.946 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -7.630 0.953 -2.919 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -6.776 1.279 -1.860 0.00 0.00 +0.010 A ENDBRANCH 10 12 ENDBRANCH 3 7 BRANCH 1 21 ATOM 19 N LIG 1 1.244 -1.909 0.420 0.00 0.00 -0.312 N ATOM 20 H LIG 1 1.958 -1.705 1.112 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 0.489 -0.843 -0.021 0.00 0.00 +0.245 C ATOM 22 O LIG 1 -0.189 -0.877 -1.046 0.00 0.00 -0.273 OA BRANCH 19 23 ATOM 23 C LIG 1 1.401 -3.114 -0.371 0.00 0.00 +0.123 C BRANCH 23 24 ATOM 24 C LIG 1 2.428 -2.978 -1.513 0.00 0.00 +0.123 C BRANCH 24 25 ATOM 25 N LIG 1 3.811 -2.759 -1.024 0.00 0.00 -0.331 N ATOM 26 C LIG 1 4.467 -3.922 -0.430 0.00 0.00 +0.129 C BRANCH 25 30 ATOM 27 C LIG 1 4.869 1.159 0.227 0.00 0.00 +0.120 A ATOM 28 C LIG 1 5.254 0.051 0.974 0.00 0.00 +0.047 A ATOM 29 C LIG 1 4.922 -1.246 0.559 0.00 0.00 +0.026 A ATOM 30 C LIG 1 4.180 -1.480 -0.608 0.00 0.00 +0.030 A ATOM 31 C LIG 1 3.835 -0.346 -1.362 0.00 0.00 +0.026 A ATOM 32 C LIG 1 4.169 0.955 -0.957 0.00 0.00 +0.047 A BRANCH 27 34 ATOM 33 C LIG 1 4.715 3.524 0.110 0.00 0.00 +0.277 C ATOM 34 O LIG 1 5.241 2.366 0.746 0.00 0.00 -0.495 OA ENDBRANCH 27 34 ENDBRANCH 25 30 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 1 21 BRANCH 2 35 ATOM 35 O LIG 1 0.130 2.772 0.812 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 -0.541 3.834 0.141 0.00 0.00 +0.194 C ENDBRANCH 2 35 BRANCH 4 37 ATOM 37 O LIG 1 -1.834 -1.175 1.554 0.00 0.00 -0.387 OA ATOM 38 H LIG 1 -2.781 -1.294 1.349 0.00 0.00 +0.210 HD ENDBRANCH 4 37 BRANCH 5 39 ATOM 39 C LIG 1 -0.153 -1.299 3.870 0.00 0.00 +0.190 C BRANCH 39 40 ATOM 40 O LIG 1 1.023 -1.193 4.677 0.00 0.00 -0.392 OA ATOM 41 H LIG 1 1.704 -0.800 4.098 0.00 0.00 +0.210 HD ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 12