REMARK Name = BDB041409 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.057 0.083 -0.968 0.00 0.00 -0.038 A ATOM 2 C LIG 1 -1.081 0.969 -2.062 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -0.103 1.977 -2.239 0.00 0.00 -0.010 A ATOM 4 C LIG 1 0.924 2.080 -1.295 0.00 0.00 +0.024 A ATOM 5 S LIG 1 1.999 3.372 -1.712 0.00 0.00 -0.096 S ATOM 6 C LIG 1 1.117 3.776 -3.109 0.00 0.00 +0.046 A ATOM 7 C LIG 1 0.998 1.206 -0.183 0.00 0.00 -0.019 A ATOM 8 C LIG 1 0.025 2.961 -3.277 0.00 0.00 +0.016 A ATOM 9 C LIG 1 -0.019 0.230 -0.050 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.154 -0.992 -0.881 0.00 0.00 +0.066 C BRANCH 10 21 ATOM 11 C LIG 1 -3.042 1.299 1.100 0.00 0.00 +0.046 C ATOM 12 C LIG 1 -3.980 0.618 0.145 0.00 0.00 -0.017 A ATOM 13 C LIG 1 -5.331 1.044 0.101 0.00 0.00 +0.116 A ATOM 14 N LIG 1 -5.979 1.993 0.856 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 -7.243 2.053 0.460 0.00 0.00 -0.065 NA ATOM 16 N LIG 1 -7.394 1.157 -0.531 0.00 0.00 -0.247 N ATOM 17 C LIG 1 -8.678 1.014 -1.161 0.00 0.00 +0.175 C ATOM 18 C LIG 1 -6.227 0.498 -0.808 0.00 0.00 +0.089 A ATOM 19 C LIG 1 -5.869 -0.475 -1.733 0.00 0.00 +0.030 A ATOM 20 C LIG 1 -4.537 -0.898 -1.700 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -3.583 -0.392 -0.780 0.00 0.00 -0.034 A ENDBRANCH 10 21 BRANCH 10 22 ATOM 22 C LIG 1 -1.935 -2.291 0.001 0.00 0.00 +0.073 C ATOM 23 C LIG 1 -2.916 -3.419 -0.413 0.00 0.00 +0.023 C ATOM 24 C LIG 1 -2.141 -2.086 1.512 0.00 0.00 +0.023 C BRANCH 22 25 ATOM 25 C LIG 1 -0.556 -2.859 -0.332 0.00 0.00 +0.311 C ATOM 26 O LIG 1 -0.163 -3.169 -1.447 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 O LIG 1 0.254 -3.034 0.728 0.00 0.00 -0.480 OA ATOM 28 H LIG 1 1.095 -3.347 0.332 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 29 ATOM 29 C LIG 1 2.090 1.263 0.873 0.00 0.00 +0.121 C BRANCH 29 30 ATOM 30 N LIG 1 2.808 -0.017 1.029 0.00 0.00 -0.289 NA ATOM 31 C LIG 1 3.552 -0.014 2.300 0.00 0.00 +0.133 C ATOM 32 C LIG 1 4.620 -1.086 2.352 0.00 0.00 +0.124 C ATOM 33 C LIG 1 4.247 -2.551 2.305 0.00 0.00 +0.053 C ATOM 34 C LIG 1 4.710 -1.948 3.596 0.00 0.00 +0.053 C ATOM 35 O LIG 1 5.920 -0.745 1.806 0.00 0.00 -0.483 OA ATOM 36 C LIG 1 6.001 0.137 0.761 0.00 0.00 +0.144 A ATOM 37 C LIG 1 4.997 0.414 -0.171 0.00 0.00 +0.101 A ATOM 38 N LIG 1 5.152 1.337 -1.161 0.00 0.00 -0.213 NA ATOM 39 C LIG 1 6.335 1.963 -1.219 0.00 0.00 +0.213 A ATOM 40 C LIG 1 7.396 1.745 -0.371 0.00 0.00 +0.070 A ATOM 41 C LIG 1 7.220 0.807 0.640 0.00 0.00 +0.053 A ATOM 42 C LIG 1 3.671 -0.308 -0.134 0.00 0.00 +0.144 C BRANCH 39 43 ATOM 43 O LIG 1 6.424 2.872 -2.219 0.00 0.00 -0.492 OA ATOM 44 H LIG 1 5.530 2.784 -2.598 0.00 0.00 +0.294 HD ENDBRANCH 39 43 ENDBRANCH 29 30 ENDBRANCH 7 29 TORSDOF 8