REMARK Name = BDB019417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.401 1.458 0.505 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -1.113 1.927 0.330 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.058 1.375 -0.522 0.00 0.00 +0.164 C ATOM 4 C LIG 1 0.971 2.499 -0.586 0.00 0.00 +0.065 C ATOM 5 C LIG 1 0.888 3.120 0.809 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -0.598 3.005 1.159 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -3.134 1.965 1.359 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.585 0.116 0.101 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.371 -0.600 -0.776 0.00 0.00 -0.310 N ATOM 10 H LIG 1 1.581 -0.219 -1.688 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 0.431 -0.198 1.279 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.153 -1.735 -0.340 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 3.578 -1.317 -0.079 0.00 0.00 -0.030 A ATOM 14 C LIG 1 3.927 -0.731 1.145 0.00 0.00 +0.006 A ATOM 15 C LIG 1 5.238 -0.308 1.383 0.00 0.00 +0.009 A ATOM 16 C LIG 1 6.223 -0.459 0.398 0.00 0.00 -0.010 A ATOM 17 C LIG 1 5.872 -1.042 -0.826 0.00 0.00 +0.009 A ATOM 18 C LIG 1 4.561 -1.463 -1.066 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 7.598 -0.029 0.640 0.00 0.00 +0.042 A ATOM 20 C LIG 1 8.780 -0.758 0.642 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.929 -2.222 0.421 0.00 0.00 +0.067 C ATOM 22 N LIG 1 9.928 -0.015 0.884 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 9.607 1.245 1.067 0.00 0.00 +0.156 A ATOM 24 S LIG 1 7.943 1.625 0.960 0.00 0.00 -0.075 S ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 1.343 4.462 0.761 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 1.261 4.831 1.659 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -2.902 0.340 -0.455 0.00 0.00 +0.166 C BRANCH 27 28 ATOM 28 N LIG 1 -3.893 -0.592 0.097 0.00 0.00 -0.281 N ATOM 29 C LIG 1 -3.912 -1.944 -0.208 0.00 0.00 +0.248 C ATOM 30 O LIG 1 -3.171 -2.564 -0.947 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 -5.030 -2.534 0.533 0.00 0.00 +0.044 A ATOM 32 C LIG 1 -5.624 -1.528 1.296 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -6.718 -1.809 2.097 0.00 0.00 +0.009 A ATOM 34 C LIG 1 -7.200 -3.122 2.107 0.00 0.00 +0.039 A ATOM 35 C LIG 1 -6.585 -4.115 1.328 0.00 0.00 +0.124 A ATOM 36 F LIG 1 -7.073 -5.362 1.361 0.00 0.00 -0.205 F ATOM 37 C LIG 1 -5.485 -3.837 0.526 0.00 0.00 +0.051 A ATOM 38 C LIG 1 -4.889 -0.240 1.104 0.00 0.00 +0.144 C ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 -3.297 0.936 -1.845 0.00 0.00 +0.015 C ATOM 40 C LIG 1 -3.101 -0.103 -2.962 0.00 0.00 +0.010 C BRANCH 39 42 ATOM 41 C LIG 1 -4.950 2.805 -1.193 0.00 0.00 +0.004 C ATOM 42 C LIG 1 -4.723 1.515 -1.965 0.00 0.00 +0.002 C ENDBRANCH 39 42 ENDBRANCH 27 39 ENDBRANCH 1 27 TORSDOF 9