REMARK Name = BDB049794 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.105 -0.769 -1.231 0.00 0.00 +0.195 A ATOM 2 N LIG 1 -3.994 -0.904 -2.267 0.00 0.00 -0.334 N ATOM 3 H LIG 1 -3.743 -1.213 -3.197 0.00 0.00 +0.168 HD ATOM 4 C LIG 1 -5.239 -0.553 -1.818 0.00 0.00 +0.070 A ATOM 5 C LIG 1 -5.049 -0.207 -0.479 0.00 0.00 +0.102 A ATOM 6 C LIG 1 -6.165 0.208 0.281 0.00 0.00 +0.067 A ATOM 7 C LIG 1 -7.425 0.259 -0.341 0.00 0.00 +0.053 A ATOM 8 C LIG 1 -7.564 -0.094 -1.678 0.00 0.00 +0.126 A ATOM 9 F LIG 1 -8.777 -0.036 -2.243 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -6.482 -0.509 -2.453 0.00 0.00 +0.066 A ATOM 11 N LIG 1 -3.714 -0.347 -0.134 0.00 0.00 -0.223 NA ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -6.054 0.589 1.708 0.00 0.00 +0.244 C ATOM 13 O LIG 1 -7.031 0.959 2.348 0.00 0.00 -0.270 OA ATOM 14 N LIG 1 -4.823 0.510 2.289 0.00 0.00 -0.325 N ATOM 15 H LIG 1 -4.013 0.188 1.768 0.00 0.00 +0.145 HD ATOM 16 H LIG 1 -4.731 0.751 3.265 0.00 0.00 +0.145 HD ENDBRANCH 6 12 BRANCH 1 19 ATOM 17 N LIG 1 -0.988 -0.853 -0.180 0.00 0.00 -0.306 N ATOM 18 H LIG 1 -1.511 -0.427 0.578 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -1.687 -1.049 -1.350 0.00 0.00 +0.280 C ATOM 20 O LIG 1 -1.170 -1.413 -2.401 0.00 0.00 -0.267 OA BRANCH 17 24 ATOM 21 N LIG 1 3.161 -0.463 0.376 0.00 0.00 -0.299 NA ATOM 22 C LIG 1 2.457 -1.282 1.380 0.00 0.00 +0.086 C ATOM 23 C LIG 1 0.930 -1.172 1.316 0.00 0.00 +0.037 C ATOM 24 C LIG 1 0.464 -0.912 -0.112 0.00 0.00 +0.076 C ATOM 25 C LIG 1 1.099 0.376 -0.659 0.00 0.00 +0.037 C ATOM 26 C LIG 1 2.410 0.743 0.048 0.00 0.00 +0.086 C BRANCH 21 27 ATOM 27 C LIG 1 4.590 -0.292 0.715 0.00 0.00 +0.056 C BRANCH 27 29 ATOM 28 C LIG 1 5.171 0.413 -1.756 0.00 0.00 +0.005 C ATOM 29 C LIG 1 5.513 -0.412 -0.524 0.00 0.00 +0.015 C ENDBRANCH 27 29 BRANCH 27 30 ATOM 30 C LIG 1 4.953 0.862 1.685 0.00 0.00 +0.015 C ATOM 31 C LIG 1 5.188 2.246 1.102 0.00 0.00 +0.005 C ENDBRANCH 27 30 ENDBRANCH 21 27 ENDBRANCH 17 24 ENDBRANCH 1 19 TORSDOF 6