REMARK Name = BDB033241 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.439 0.898 -0.559 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.795 2.165 -0.826 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.431 1.447 -0.859 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.633 2.110 0.017 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.887 1.230 0.043 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.388 0.844 -1.285 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.592 1.405 -2.382 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.095 1.113 -2.267 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.186 0.290 -0.168 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.156 -0.750 -1.103 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.278 0.254 -1.510 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.175 0.612 -2.810 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.936 -0.051 -3.692 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -4.768 -1.063 -3.415 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -4.849 -1.390 -2.112 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.367 -1.204 0.174 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.492 0.753 1.171 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.538 -0.276 1.175 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -3.708 -0.437 2.293 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -3.766 0.474 3.349 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -4.661 1.538 3.289 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -4.702 2.418 4.297 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -5.523 1.690 2.212 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.486 0.046 -0.178 0.00 0.00 -0.291 N ATOM 25 C LIG 1 -6.440 0.958 0.071 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -6.238 1.960 -0.615 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -8.147 -0.891 0.788 0.00 0.00 +0.088 C ATOM 28 C LIG 1 -7.878 -0.894 2.303 0.00 0.00 +0.098 C ATOM 29 C LIG 1 -8.079 -2.429 2.249 0.00 0.00 +0.252 C ATOM 30 F LIG 1 -7.275 -3.157 3.054 0.00 0.00 -0.206 F ATOM 31 F LIG 1 -9.344 -2.855 2.465 0.00 0.00 -0.206 F ATOM 32 C LIG 1 -7.650 -2.350 0.765 0.00 0.00 +0.098 C ENDBRANCH 24 27 BRANCH 24 34 ATOM 33 C LIG 1 -9.346 1.333 -1.233 0.00 0.00 +0.028 C ATOM 34 C LIG 1 -8.227 0.308 -1.444 0.00 0.00 +0.070 C ATOM 35 C LIG 1 -8.772 -0.961 -2.107 0.00 0.00 +0.028 C ENDBRANCH 24 34 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 36 ATOM 36 C LIG 1 2.603 -0.610 -1.433 0.00 0.00 +0.116 C BRANCH 36 37 ATOM 37 C LIG 1 3.992 -1.138 -0.983 0.00 0.00 +0.132 C ATOM 38 O LIG 1 5.003 -0.613 -1.857 0.00 0.00 -0.374 OA ATOM 39 C LIG 1 6.296 -1.175 -1.621 0.00 0.00 +0.180 C ATOM 40 C LIG 1 6.780 -0.924 -0.185 0.00 0.00 +0.103 C ATOM 41 C LIG 1 5.721 -1.411 0.812 0.00 0.00 +0.025 C ATOM 42 C LIG 1 4.351 -0.832 0.471 0.00 0.00 +0.034 C BRANCH 40 43 ATOM 43 N LIG 1 8.040 -1.653 0.113 0.00 0.00 -0.174 NA ATOM 44 H LIG 1 8.067 -2.597 -0.271 0.00 0.00 +0.149 HD BRANCH 43 45 ATOM 45 S LIG 1 9.481 -0.879 -0.235 0.00 0.00 +0.097 S ATOM 46 O LIG 1 10.539 -1.784 0.138 0.00 0.00 -0.141 OA ATOM 47 O LIG 1 9.384 -0.348 -1.571 0.00 0.00 -0.141 OA BRANCH 45 48 ATOM 48 N LIG 1 9.413 0.385 0.867 0.00 0.00 -0.162 NA ATOM 49 C LIG 1 10.332 1.530 0.588 0.00 0.00 +0.138 C ATOM 50 C LIG 1 11.739 1.254 1.124 0.00 0.00 +0.177 C ATOM 51 O LIG 1 11.701 1.003 2.537 0.00 0.00 -0.377 OA ATOM 52 C LIG 1 10.901 -0.157 2.817 0.00 0.00 +0.177 C ATOM 53 C LIG 1 9.462 0.019 2.316 0.00 0.00 +0.138 C ENDBRANCH 45 48 ENDBRANCH 43 45 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 6 36 TORSDOF 11