REMARK Name = BDB022135 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.024 0.744 -1.780 0.00 0.00 +0.078 A ATOM 2 C LIG 1 1.208 0.295 -1.330 0.00 0.00 +0.063 A ATOM 3 N LIG 1 2.174 1.150 -1.857 0.00 0.00 -0.201 N ATOM 4 N LIG 1 1.617 2.019 -2.753 0.00 0.00 -0.171 NA ATOM 5 C LIG 1 0.311 1.770 -2.689 0.00 0.00 +0.148 A ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 3.584 1.198 -1.550 0.00 0.00 +0.252 A ATOM 7 N LIG 1 4.056 0.397 -0.573 0.00 0.00 -0.210 NA ATOM 8 C LIG 1 5.374 0.470 -0.291 0.00 0.00 +0.083 A ATOM 9 C LIG 1 6.231 1.321 -0.957 0.00 0.00 +0.049 A ATOM 10 C LIG 1 5.662 2.107 -1.927 0.00 0.00 +0.117 A ATOM 11 N LIG 1 4.357 2.068 -2.239 0.00 0.00 -0.219 NA BRANCH 8 12 ATOM 12 C LIG 1 5.854 -0.434 0.764 0.00 0.00 +0.038 A ATOM 13 S LIG 1 4.831 -0.856 2.082 0.00 0.00 -0.095 S ATOM 14 C LIG 1 6.031 -1.833 2.803 0.00 0.00 +0.046 A ATOM 15 C LIG 1 7.194 -1.847 2.069 0.00 0.00 +0.008 A ATOM 16 C LIG 1 7.093 -1.040 0.897 0.00 0.00 +0.017 A ENDBRANCH 8 12 ENDBRANCH 3 6 BRANCH 1 19 ATOM 17 N LIG 1 -1.563 -0.260 -0.249 0.00 0.00 -0.310 N ATOM 18 H LIG 1 -0.797 -0.258 0.409 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -1.377 0.304 -1.489 0.00 0.00 +0.247 C ATOM 20 O LIG 1 -2.298 0.490 -2.278 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 -2.873 -0.682 0.213 0.00 0.00 +0.120 C BRANCH 21 22 ATOM 22 C LIG 1 -3.749 0.505 0.655 0.00 0.00 +0.103 C BRANCH 22 23 ATOM 23 N LIG 1 -5.021 0.058 1.255 0.00 0.00 -0.301 NA BRANCH 23 25 ATOM 24 C LIG 1 -5.583 2.284 2.366 0.00 0.00 +0.020 C ATOM 25 C LIG 1 -5.327 0.785 2.500 0.00 0.00 +0.081 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 -6.154 0.112 0.314 0.00 0.00 +0.081 C ATOM 27 C LIG 1 -6.042 -0.864 -0.851 0.00 0.00 +0.020 C ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 2 28 ATOM 28 C LIG 1 1.482 -0.950 -0.428 0.00 0.00 +0.039 C ATOM 29 C LIG 1 0.813 -2.267 -0.735 0.00 0.00 +0.010 C ATOM 30 C LIG 1 2.272 -2.097 -1.012 0.00 0.00 +0.010 C ENDBRANCH 2 28 TORSDOF 9