REMARK Name = BDB036119 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.566 0.952 1.755 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -3.681 1.955 1.343 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -4.026 3.258 1.458 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -5.228 3.495 2.004 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -6.080 2.563 2.476 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -5.735 1.262 2.360 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.400 1.646 0.821 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -1.511 2.651 0.283 0.00 0.00 +0.115 C ATOM 9 C LIG 1 -0.347 1.684 0.612 0.00 0.00 +0.004 C ATOM 10 C LIG 1 0.891 2.322 1.252 0.00 0.00 +0.025 C ATOM 11 C LIG 1 2.091 2.217 0.315 0.00 0.00 +0.085 C ATOM 12 N LIG 1 2.440 0.810 0.071 0.00 0.00 -0.302 NA ATOM 13 C LIG 1 1.275 -0.042 -0.220 0.00 0.00 +0.085 C ATOM 14 C LIG 1 0.005 0.741 -0.549 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -1.345 1.119 1.654 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 3.507 0.701 -0.935 0.00 0.00 +0.088 C BRANCH 16 17 ATOM 17 C LIG 1 4.257 -0.653 -0.892 0.00 0.00 +0.003 C ATOM 18 C LIG 1 4.832 -0.933 0.511 0.00 0.00 +0.005 C ATOM 19 C LIG 1 6.055 -1.841 0.439 0.00 0.00 +0.007 C ATOM 20 C LIG 1 7.231 -1.154 -0.296 0.00 0.00 -0.022 C ATOM 21 C LIG 1 8.105 -0.335 0.689 0.00 0.00 +0.021 C ATOM 22 C LIG 1 9.529 -0.273 0.099 0.00 0.00 +0.024 C ATOM 23 C LIG 1 9.785 0.993 -0.718 0.00 0.00 +0.019 C ATOM 24 C LIG 1 10.583 -0.411 1.200 0.00 0.00 +0.019 C ATOM 25 C LIG 1 9.543 -1.499 -0.796 0.00 0.00 +0.139 C ATOM 26 O LIG 1 10.526 -1.890 -1.415 0.00 0.00 -0.297 OA ATOM 27 C LIG 1 8.217 -2.218 -0.814 0.00 0.00 +0.081 C ATOM 28 C LIG 1 6.712 -0.259 -1.457 0.00 0.00 +0.007 C ATOM 29 C LIG 1 5.350 -0.710 -1.980 0.00 0.00 +0.005 C ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 30 ATOM 30 O LIG 1 -4.312 -0.396 1.661 0.00 0.00 -0.434 OA BRANCH 30 32 ATOM 31 C LIG 1 -4.859 -0.679 -0.746 0.00 0.00 +0.082 A ATOM 32 C LIG 1 -4.104 -0.933 0.409 0.00 0.00 +0.143 A ATOM 33 C LIG 1 -3.067 -1.877 0.348 0.00 0.00 +0.050 A ATOM 34 C LIG 1 -2.724 -2.478 -0.863 0.00 0.00 +0.042 A ATOM 35 C LIG 1 -3.421 -2.141 -2.015 0.00 0.00 +0.124 A ATOM 36 F LIG 1 -3.077 -2.702 -3.181 0.00 0.00 -0.205 F ATOM 37 C LIG 1 -4.480 -1.244 -1.972 0.00 0.00 +0.055 A BRANCH 31 39 ATOM 38 N LIG 1 -7.269 -0.132 -0.343 0.00 0.00 -0.292 N ATOM 39 C LIG 1 -5.995 0.251 -0.787 0.00 0.00 +0.251 C ATOM 40 O LIG 1 -5.736 1.361 -1.252 0.00 0.00 -0.270 OA BRANCH 38 42 ATOM 41 C LIG 1 -7.532 -2.492 -1.216 0.00 0.00 +0.028 C ATOM 42 C LIG 1 -7.734 -1.514 -0.059 0.00 0.00 +0.070 C ATOM 43 C LIG 1 -7.215 -2.079 1.260 0.00 0.00 +0.028 C ENDBRANCH 38 42 BRANCH 38 44 ATOM 44 C LIG 1 -8.287 0.948 -0.337 0.00 0.00 +0.070 C ATOM 45 C LIG 1 -9.152 0.976 0.927 0.00 0.00 +0.028 C ATOM 46 C LIG 1 -9.150 0.894 -1.599 0.00 0.00 +0.028 C ENDBRANCH 38 44 ENDBRANCH 31 39 ENDBRANCH 30 32 ENDBRANCH 1 30 TORSDOF 8