REMARK Name = BDB012098 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.226 0.460 -0.917 0.00 0.00 +0.047 A ATOM 2 C LIG 1 -0.948 0.327 -0.067 0.00 0.00 -0.026 A ATOM 3 C LIG 1 -1.137 1.040 1.240 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.887 -0.541 -0.622 0.00 0.00 +0.022 A ATOM 5 S LIG 1 -1.384 -1.126 -2.156 0.00 0.00 -0.098 S ATOM 6 C LIG 1 0.063 -0.242 -2.097 0.00 0.00 +0.058 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 1.876 1.256 0.622 0.00 0.00 -0.307 N ATOM 8 H LIG 1 1.452 0.614 1.280 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 1.456 1.226 -0.685 0.00 0.00 +0.245 C ATOM 10 O LIG 1 2.083 1.746 -1.602 0.00 0.00 -0.270 OA BRANCH 7 11 ATOM 11 C LIG 1 3.150 1.815 1.010 0.00 0.00 +0.145 C BRANCH 11 18 ATOM 12 C LIG 1 6.955 -2.531 1.697 0.00 0.00 +0.063 C ATOM 13 C LIG 1 6.024 -1.390 1.431 0.00 0.00 +0.016 A ATOM 14 N LIG 1 4.989 -1.206 2.313 0.00 0.00 -0.326 N ATOM 15 H LIG 1 4.873 -1.835 3.099 0.00 0.00 +0.169 HD ATOM 16 C LIG 1 4.042 -0.221 2.204 0.00 0.00 +0.254 A ATOM 17 O LIG 1 3.117 -0.130 3.006 0.00 0.00 -0.268 OA ATOM 18 C LIG 1 4.183 0.726 1.047 0.00 0.00 +0.037 A ATOM 19 C LIG 1 5.207 0.541 0.184 0.00 0.00 -0.039 A ATOM 20 C LIG 1 5.493 1.382 -1.030 0.00 0.00 +0.044 C ATOM 21 C LIG 1 6.145 -0.555 0.389 0.00 0.00 +0.024 A ENDBRANCH 11 18 ENDBRANCH 7 11 ENDBRANCH 1 9 BRANCH 4 22 ATOM 22 C LIG 1 -3.216 -0.992 -0.049 0.00 0.00 +0.155 C BRANCH 22 23 ATOM 23 C LIG 1 -4.442 -0.574 -0.885 0.00 0.00 +0.025 C ATOM 24 C LIG 1 -5.749 -1.112 -0.280 0.00 0.00 +0.021 C ATOM 25 C LIG 1 -6.952 -0.752 -1.159 0.00 0.00 +0.081 C ATOM 26 N LIG 1 -6.852 0.544 -1.838 0.00 0.00 -0.316 NA ATOM 27 H LIG 1 -6.471 0.400 -2.773 0.00 0.00 +0.122 HD ATOM 28 C LIG 1 -5.984 1.466 -1.114 0.00 0.00 +0.081 C ATOM 29 C LIG 1 -4.541 0.957 -1.060 0.00 0.00 +0.021 C ENDBRANCH 22 23 BRANCH 22 30 ATOM 30 O LIG 1 -3.157 -2.415 0.063 0.00 0.00 -0.386 OA ATOM 31 H LIG 1 -2.853 -2.750 -0.799 0.00 0.00 +0.210 HD ENDBRANCH 22 30 ENDBRANCH 4 22 TORSDOF 6