REMARK Name = BDB033145 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.621 -1.198 -1.979 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.627 0.022 -1.223 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.116 0.143 -1.552 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.797 -0.455 -0.467 0.00 0.00 +0.025 C ATOM 5 C LIG 1 2.228 0.028 -0.688 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.349 1.487 -0.507 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.131 2.219 -0.904 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.354 1.526 -2.022 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -0.451 -0.818 -2.718 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.979 -1.860 -1.939 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -2.725 -1.872 -2.538 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -2.511 -2.569 -3.678 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.559 -3.211 -4.216 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -4.808 -3.229 -3.734 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -4.989 -2.534 -2.597 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.247 -1.157 -0.801 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -4.803 -1.093 1.502 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.375 -1.843 0.392 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -4.083 -3.202 0.566 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -4.212 -3.791 1.828 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -4.608 -3.020 2.916 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -4.701 -3.587 4.126 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -4.888 -1.670 2.772 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.242 0.939 1.213 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -4.973 0.362 1.392 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -3.931 1.011 1.490 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -7.245 3.065 2.104 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -6.265 2.420 1.121 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -6.510 2.883 -0.316 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -7.533 0.225 1.024 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -8.040 -0.456 2.293 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -7.559 -0.720 -0.177 0.00 0.00 +0.028 C ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 33 ATOM 33 C LIG 1 3.551 2.028 -1.169 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 C LIG 1 4.894 1.480 -0.630 0.00 0.00 +0.132 C ATOM 35 O LIG 1 5.966 2.094 -1.355 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 7.230 1.460 -1.110 0.00 0.00 +0.180 C ATOM 37 C LIG 1 7.498 1.175 0.383 0.00 0.00 +0.102 C ATOM 38 C LIG 1 6.534 1.958 1.270 0.00 0.00 +0.025 C ATOM 39 C LIG 1 5.071 1.760 0.870 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 40 N LIG 1 7.342 -0.275 0.693 0.00 0.00 -0.189 NA ATOM 41 H LIG 1 6.511 -0.721 0.297 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 S LIG 1 8.690 -1.281 0.470 0.00 0.00 +0.037 S ATOM 43 O LIG 1 9.410 -0.745 -0.666 0.00 0.00 -0.158 OA ATOM 44 O LIG 1 8.120 -2.611 0.398 0.00 0.00 -0.158 OA BRANCH 42 45 ATOM 45 C LIG 1 9.651 -1.160 1.942 0.00 0.00 +0.199 C ATOM 46 C LIG 1 10.626 0.004 2.030 0.00 0.00 +0.190 C ATOM 47 O LIG 1 11.698 -0.896 2.420 0.00 0.00 -0.376 OA ATOM 48 C LIG 1 10.908 -2.022 1.946 0.00 0.00 +0.190 C ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 11