REMARK Name = BDB030171 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.356 1.924 0.630 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 -1.665 2.310 -0.279 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 -2.555 1.291 1.349 0.00 0.00 -0.228 N ATOM 4 H LIG 1 -2.313 0.574 2.039 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 -3.717 1.197 0.603 0.00 0.00 +0.262 C ATOM 6 O LIG 1 -3.855 1.825 -0.445 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 -4.794 0.302 1.104 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -4.654 -0.472 2.254 0.00 0.00 +0.154 A ATOM 9 F LIG 1 -3.513 -0.436 2.963 0.00 0.00 -0.203 F ATOM 10 C LIG 1 -5.696 -1.295 2.680 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 -5.525 -2.250 4.105 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -6.891 -1.358 1.961 0.00 0.00 +0.033 A ATOM 13 C LIG 1 -7.055 -0.592 0.801 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -5.998 0.236 0.383 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 -8.284 -0.625 0.023 0.00 0.00 +0.089 A ATOM 16 N LIG 1 -8.523 0.228 -1.031 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 -9.710 -0.094 -1.490 0.00 0.00 +0.199 A ATOM 18 N LIG 1 -10.252 -1.121 -0.777 0.00 0.00 -0.339 N ATOM 19 C LIG 1 -11.539 -1.724 -1.011 0.00 0.00 +0.150 C ATOM 20 C LIG 1 -9.357 -1.475 0.195 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -0.066 0.832 0.368 0.00 0.00 +0.047 S ATOM 22 O LIG 1 -0.175 0.388 -1.003 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.101 -0.107 1.472 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 1.366 1.930 0.558 0.00 0.00 +0.149 C ATOM 25 C LIG 1 1.361 3.020 -0.513 0.00 0.00 +0.034 C BRANCH 24 29 ATOM 26 C LIG 1 5.560 0.538 0.105 0.00 0.00 +0.074 C ATOM 27 C LIG 1 5.091 1.119 1.441 0.00 0.00 +0.022 C ATOM 28 C LIG 1 3.811 1.937 1.284 0.00 0.00 +0.007 C ATOM 29 C LIG 1 2.682 1.109 0.639 0.00 0.00 +0.015 C ATOM 30 C LIG 1 3.158 0.540 -0.709 0.00 0.00 +0.007 C ATOM 31 C LIG 1 4.442 -0.277 -0.557 0.00 0.00 +0.022 C BRANCH 26 35 ATOM 32 N LIG 1 8.595 -1.405 -0.349 0.00 0.00 -0.300 N ATOM 33 H LIG 1 8.857 -1.306 0.621 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 7.605 -0.535 -0.738 0.00 0.00 +0.300 C ATOM 35 N LIG 1 6.752 -0.275 0.306 0.00 0.00 -0.297 N ATOM 36 H LIG 1 6.672 -1.036 0.964 0.00 0.00 +0.151 HD ATOM 37 O LIG 1 7.500 -0.056 -1.857 0.00 0.00 -0.253 OA BRANCH 32 39 ATOM 38 C LIG 1 9.206 -2.790 -2.293 0.00 0.00 +0.024 C ATOM 39 C LIG 1 9.656 -1.764 -1.267 0.00 0.00 +0.102 C ENDBRANCH 32 39 ENDBRANCH 26 35 ENDBRANCH 24 29 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8