REMARK Name = BDB051542 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.842 -0.709 2.277 0.00 0.00 +0.164 A ATOM 2 C LIG 1 2.197 0.089 1.314 0.00 0.00 +0.163 A ATOM 3 C LIG 1 0.803 0.081 1.249 0.00 0.00 +0.062 A ATOM 4 C LIG 1 0.034 -0.717 2.139 0.00 0.00 +0.044 A ATOM 5 C LIG 1 0.688 -1.524 3.081 0.00 0.00 +0.080 A ATOM 6 N LIG 1 0.034 -2.321 3.935 0.00 0.00 -0.235 NA ATOM 7 C LIG 1 -1.300 -2.323 3.851 0.00 0.00 +0.223 A ATOM 8 N LIG 1 -2.038 -1.594 3.006 0.00 0.00 -0.220 NA ATOM 9 C LIG 1 -1.376 -0.784 2.157 0.00 0.00 +0.134 A ATOM 10 C LIG 1 2.076 -1.504 3.138 0.00 0.00 +0.078 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 4.902 -1.394 3.296 0.00 0.00 +0.277 C ATOM 12 O LIG 1 4.214 -0.658 2.285 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 9 13 ATOM 13 N LIG 1 -2.110 0.041 1.258 0.00 0.00 -0.299 N ATOM 14 H LIG 1 -1.808 1.003 1.377 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 -3.478 -0.024 0.914 0.00 0.00 +0.032 A ATOM 16 C LIG 1 -4.091 1.109 0.366 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -5.427 1.078 -0.053 0.00 0.00 +0.012 A ATOM 18 C LIG 1 -6.192 -0.093 0.046 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -5.565 -1.240 0.549 0.00 0.00 +0.012 A ATOM 20 C LIG 1 -4.225 -1.206 0.962 0.00 0.00 +0.024 A BRANCH 18 21 ATOM 21 C LIG 1 -7.596 -0.066 -0.403 0.00 0.00 +0.109 A ATOM 22 S LIG 1 -8.768 -1.159 0.226 0.00 0.00 -0.067 S ATOM 23 C LIG 1 -9.994 -0.421 -0.730 0.00 0.00 +0.040 A ATOM 24 C LIG 1 -9.425 0.614 -1.471 0.00 0.00 +0.080 A ATOM 25 C LIG 1 -10.243 1.365 -2.338 0.00 0.00 +0.049 A ATOM 26 C LIG 1 -11.603 1.058 -2.430 0.00 0.00 +0.043 A ATOM 27 C LIG 1 -12.158 0.026 -1.680 0.00 0.00 +0.021 A ATOM 28 CL LIG 1 -12.609 1.974 -3.485 0.00 0.00 -0.083 Cl ATOM 29 C LIG 1 -11.361 -0.734 -0.817 0.00 0.00 +0.018 A ATOM 30 N LIG 1 -8.070 0.810 -1.269 0.00 0.00 -0.239 NA ENDBRANCH 18 21 ENDBRANCH 13 15 ENDBRANCH 9 13 BRANCH 2 31 ATOM 31 O LIG 1 3.008 0.844 0.507 0.00 0.00 -0.488 OA BRANCH 31 32 ATOM 32 C LIG 1 2.424 1.507 -0.614 0.00 0.00 +0.230 C BRANCH 32 33 ATOM 33 C LIG 1 3.500 2.225 -1.433 0.00 0.00 +0.056 C BRANCH 33 34 ATOM 34 C LIG 1 4.287 1.325 -2.405 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 5.595 0.876 -1.911 0.00 0.00 -0.300 NA ATOM 36 C LIG 1 5.493 -0.118 -0.820 0.00 0.00 +0.100 C ATOM 37 C LIG 1 6.624 -1.185 -0.786 0.00 0.00 +0.099 C ATOM 38 N LIG 1 7.963 -0.714 -1.202 0.00 0.00 -0.303 NA ATOM 39 C LIG 1 8.574 0.123 -0.152 0.00 0.00 +0.105 C ATOM 40 C LIG 1 7.876 0.032 -2.483 0.00 0.00 +0.099 C ATOM 41 C LIG 1 6.446 0.361 -2.991 0.00 0.00 +0.100 C ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 9