REMARK Name = BDB033348 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.124 1.108 -2.428 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -2.844 -0.091 -1.666 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -1.534 0.568 -1.204 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.298 0.175 -2.017 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.909 0.991 -1.549 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.152 0.814 -0.106 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 -0.029 1.221 0.679 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -1.263 0.408 0.291 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.214 1.889 -1.622 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -5.373 1.858 -1.719 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -4.456 1.497 -2.711 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -4.803 1.462 -4.017 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -6.064 1.786 -4.327 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -7.022 2.136 -3.461 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -6.647 2.159 -2.167 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.967 1.846 -0.408 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.316 1.297 1.489 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.834 2.241 0.575 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -6.156 3.593 0.732 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -7.000 3.983 1.773 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -7.488 3.028 2.664 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -8.290 3.414 3.664 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -7.148 1.687 2.542 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.765 -1.066 0.893 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -5.883 -0.108 1.409 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -4.760 -0.347 1.844 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -8.141 -1.202 -1.194 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -8.062 -0.726 0.259 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -9.242 -1.241 1.084 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -6.373 -2.494 0.952 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -6.182 -2.988 2.388 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -5.152 -2.806 0.084 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 2.333 1.580 0.341 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 C LIG 1 3.694 1.040 -0.160 0.00 0.00 +0.132 C ATOM 35 O LIG 1 4.736 1.909 0.324 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 5.518 1.347 1.382 0.00 0.00 +0.180 C ATOM 37 C LIG 1 6.297 0.134 0.848 0.00 0.00 +0.103 C ATOM 38 C LIG 1 5.372 -0.837 0.093 0.00 0.00 +0.025 C ATOM 39 C LIG 1 3.906 -0.437 0.211 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 40 N LIG 1 7.322 0.602 -0.128 0.00 0.00 -0.174 NA ATOM 41 H LIG 1 6.946 1.347 -0.724 0.00 0.00 +0.149 HD BRANCH 40 42 ATOM 42 S LIG 1 8.804 1.105 0.464 0.00 0.00 +0.097 S ATOM 43 O LIG 1 8.707 1.276 1.892 0.00 0.00 -0.141 OA ATOM 44 O LIG 1 9.239 2.161 -0.416 0.00 0.00 -0.141 OA BRANCH 42 45 ATOM 45 N LIG 1 9.717 -0.247 0.142 0.00 0.00 -0.166 NA ATOM 46 C LIG 1 9.956 -0.640 -1.265 0.00 0.00 +0.116 C ATOM 47 C LIG 1 9.875 -2.170 -1.268 0.00 0.00 +0.037 C ATOM 48 C LIG 1 10.213 -2.550 0.155 0.00 0.00 +0.037 C ATOM 49 C LIG 1 11.730 -2.593 0.137 0.00 0.00 +0.165 C ATOM 50 O LIG 1 12.113 -2.962 -1.198 0.00 0.00 -0.379 OA ATOM 51 C LIG 1 10.970 -2.845 -2.061 0.00 0.00 +0.165 C ATOM 52 C LIG 1 9.608 -1.441 0.994 0.00 0.00 +0.116 C ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 11