REMARK Name = BDB016015 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.460 -0.720 -1.896 0.00 0.00 +0.162 A ATOM 2 N LIG 1 -1.264 -0.631 -1.282 0.00 0.00 -0.212 NA ATOM 3 C LIG 1 -0.153 -0.912 -1.993 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -0.225 -1.319 -3.327 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -1.500 -1.377 -3.860 0.00 0.00 +0.125 A ATOM 6 N LIG 1 -2.625 -1.079 -3.180 0.00 0.00 -0.235 NA ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -4.707 0.226 1.042 0.00 0.00 -0.014 A ATOM 8 C LIG 1 -3.575 -0.080 0.269 0.00 0.00 +0.020 A ATOM 9 C LIG 1 -3.665 -0.403 -1.102 0.00 0.00 +0.020 A ATOM 10 C LIG 1 -4.949 -0.409 -1.676 0.00 0.00 +0.011 A ATOM 11 C LIG 1 -6.085 -0.107 -0.923 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -5.964 0.209 0.429 0.00 0.00 +0.008 A BRANCH 7 17 ATOM 13 C LIG 1 -5.392 2.164 5.564 0.00 0.00 +0.172 C ATOM 14 N LIG 1 -4.878 1.414 4.444 0.00 0.00 -0.274 N ATOM 15 N LIG 1 -3.786 0.647 4.609 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 -3.593 0.119 3.397 0.00 0.00 +0.142 A ATOM 17 C LIG 1 -4.559 0.541 2.453 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -5.379 1.385 3.175 0.00 0.00 +0.116 A ENDBRANCH 7 17 ENDBRANCH 1 9 BRANCH 4 19 ATOM 19 C LIG 1 0.931 -1.682 -4.125 0.00 0.00 +0.024 A ATOM 20 C LIG 1 1.121 -1.343 -5.450 0.00 0.00 +0.116 A ATOM 21 N LIG 1 2.330 -1.868 -5.808 0.00 0.00 -0.274 N ATOM 22 C LIG 1 2.970 -1.777 -7.098 0.00 0.00 +0.172 C ATOM 23 N LIG 1 2.945 -2.526 -4.810 0.00 0.00 -0.179 NA ATOM 24 C LIG 1 2.089 -2.421 -3.790 0.00 0.00 +0.143 A ENDBRANCH 4 19 BRANCH 3 25 ATOM 25 N LIG 1 1.100 -0.817 -1.348 0.00 0.00 -0.328 N ATOM 26 H LIG 1 1.725 -0.277 -1.945 0.00 0.00 +0.147 HD BRANCH 25 27 ATOM 27 C LIG 1 1.060 -0.285 0.012 0.00 0.00 +0.103 C BRANCH 27 28 ATOM 28 C LIG 1 2.474 -0.318 0.596 0.00 0.00 +0.020 C BRANCH 28 29 ATOM 29 C LIG 1 2.500 0.245 2.019 0.00 0.00 +0.018 C BRANCH 29 30 ATOM 30 C LIG 1 3.873 0.130 2.681 0.00 0.00 +0.105 C BRANCH 30 31 ATOM 31 N LIG 1 4.835 0.998 1.997 0.00 0.00 -0.195 NA ATOM 32 H LIG 1 5.074 0.778 1.031 0.00 0.00 +0.148 HD BRANCH 31 33 ATOM 33 S LIG 1 6.117 1.650 2.858 0.00 0.00 +0.027 S ATOM 34 O LIG 1 5.590 2.293 4.040 0.00 0.00 -0.158 OA ATOM 35 O LIG 1 6.921 2.364 1.892 0.00 0.00 -0.158 OA ATOM 36 C LIG 1 7.020 0.198 3.357 0.00 0.00 +0.214 C ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 3 25 TORSDOF 10