REMARK Name = BDB023440 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.040 -0.969 -1.119 0.00 0.00 -0.012 A ATOM 2 C LIG 1 1.142 -1.369 -0.116 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.030 -0.581 0.141 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.031 -0.782 1.125 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.866 0.324 1.074 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.561 1.169 -0.092 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -1.125 -1.770 1.830 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.248 0.584 -0.550 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.654 1.019 -1.499 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.440 2.158 -2.172 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.787 0.255 -1.791 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.478 2.632 0.375 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.425 3.049 1.223 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -0.349 4.365 1.686 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.324 5.287 1.316 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.230 6.903 1.894 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.379 4.901 0.494 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.461 3.583 0.035 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 3.140 -2.265 -2.972 0.00 0.00 +0.048 C ATOM 20 C LIG 1 3.244 -1.836 -1.500 0.00 0.00 +0.101 C BRANCH 20 21 ATOM 21 O LIG 1 3.219 -3.044 -0.727 0.00 0.00 -0.383 OA ATOM 22 H LIG 1 4.049 -3.496 -0.955 0.00 0.00 +0.211 HD ENDBRANCH 20 21 BRANCH 20 23 ATOM 23 C LIG 1 4.590 -1.086 -1.220 0.00 0.00 +0.123 C BRANCH 23 24 ATOM 24 N LIG 1 5.777 -1.950 -1.465 0.00 0.00 -0.297 NA ATOM 25 C LIG 1 6.855 -1.172 -2.112 0.00 0.00 +0.099 C ATOM 26 C LIG 1 7.504 -0.080 -1.217 0.00 0.00 +0.096 C ATOM 27 N LIG 1 7.591 -0.425 0.207 0.00 0.00 -0.314 NA ATOM 28 H LIG 1 8.431 -0.012 0.623 0.00 0.00 +0.122 HD ATOM 29 C LIG 1 7.580 -1.878 0.390 0.00 0.00 +0.096 C ATOM 30 C LIG 1 6.296 -2.534 -0.196 0.00 0.00 +0.099 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 6 31 ATOM 31 O LIG 1 -2.639 0.924 -1.002 0.00 0.00 -0.347 OA BRANCH 31 32 ATOM 32 C LIG 1 -2.424 1.198 -2.383 0.00 0.00 +0.172 C BRANCH 32 33 ATOM 33 C LIG 1 -3.717 0.934 -3.129 0.00 0.00 +0.017 C ATOM 34 C LIG 1 -4.040 -0.507 -3.476 0.00 0.00 +0.012 C ATOM 35 C LIG 1 -3.614 0.443 -4.561 0.00 0.00 +0.012 C BRANCH 33 36 ATOM 36 C LIG 1 -4.850 1.855 -2.734 0.00 0.00 +0.165 C BRANCH 36 37 ATOM 37 O LIG 1 -5.977 1.695 -3.590 0.00 0.00 -0.394 OA ATOM 38 H LIG 1 -6.756 2.010 -3.097 0.00 0.00 +0.209 HD ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 6 31 BRANCH 5 39 ATOM 39 C LIG 1 -3.225 0.234 1.589 0.00 0.00 +0.148 C BRANCH 39 40 ATOM 40 C LIG 1 -3.268 0.081 3.095 0.00 0.00 -0.005 A ATOM 41 C LIG 1 -3.782 -1.021 3.813 0.00 0.00 +0.094 A ATOM 42 C LIG 1 -3.759 -1.015 5.224 0.00 0.00 +0.047 A ATOM 43 C LIG 1 -3.235 0.066 5.923 0.00 0.00 +0.043 A ATOM 44 CL LIG 1 -3.240 0.050 7.639 0.00 0.00 -0.083 Cl ATOM 45 C LIG 1 -2.724 1.162 5.239 0.00 0.00 +0.020 A ATOM 46 C LIG 1 -2.740 1.167 3.844 0.00 0.00 +0.008 A BRANCH 41 47 ATOM 47 S LIG 1 -4.586 -2.456 3.095 0.00 0.00 -0.006 S ATOM 48 O LIG 1 -5.705 -2.767 3.971 0.00 0.00 -0.170 OA ATOM 49 O LIG 1 -4.844 -2.240 1.685 0.00 0.00 -0.170 OA ATOM 50 C LIG 1 -3.401 -3.768 3.254 0.00 0.00 +0.200 C ENDBRANCH 41 47 ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 13