REMARK Name = BDB006298 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.672 0.199 0.645 0.00 0.00 -0.229 N ATOM 2 C LIG 1 0.857 0.472 -0.479 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.364 0.824 0.062 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.734 1.286 -0.272 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.277 1.620 1.067 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.321 1.475 2.102 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.394 1.819 3.270 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.152 0.946 1.429 0.00 0.00 +0.154 A ATOM 9 N LIG 1 1.090 0.672 1.795 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.579 2.050 1.281 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.319 1.580 2.528 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -3.890 0.644 3.199 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -5.545 2.202 2.784 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -6.274 1.826 3.985 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -6.169 3.010 1.849 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -5.583 3.293 0.680 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.368 4.271 -0.498 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.254 2.810 0.400 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.466 0.139 -0.939 0.00 0.00 -0.019 A ATOM 20 C LIG 1 -2.656 -1.106 -0.308 0.00 0.00 +0.045 A ATOM 21 C LIG 1 -3.356 -2.127 -0.949 0.00 0.00 +0.141 A ATOM 22 F LIG 1 -3.506 -3.299 -0.317 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -3.893 -1.938 -2.218 0.00 0.00 +0.087 A ATOM 24 C LIG 1 -3.729 -0.703 -2.852 0.00 0.00 +0.022 A ATOM 25 C LIG 1 -3.026 0.326 -2.216 0.00 0.00 +0.007 A BRANCH 23 26 ATOM 26 C LIG 1 -4.608 -2.994 -2.866 0.00 0.00 +0.102 C ATOM 27 N LIG 1 -5.192 -3.824 -3.428 0.00 0.00 -0.191 NA ENDBRANCH 23 26 ENDBRANCH 4 19 BRANCH 1 29 ATOM 28 C LIG 1 3.466 -1.355 -0.066 0.00 0.00 +0.245 A ATOM 29 C LIG 1 2.958 -0.371 0.746 0.00 0.00 +0.145 A ATOM 30 C LIG 1 3.794 0.009 1.770 0.00 0.00 +0.147 A ATOM 31 N LIG 1 5.050 -0.463 1.927 0.00 0.00 -0.220 NA ATOM 32 C LIG 1 5.494 -1.376 1.052 0.00 0.00 +0.220 A ATOM 33 N LIG 1 4.721 -1.839 0.056 0.00 0.00 -0.178 NA BRANCH 32 34 ATOM 34 N LIG 1 6.783 -1.887 1.199 0.00 0.00 -0.306 N ATOM 35 C LIG 1 7.668 -1.073 2.016 0.00 0.00 +0.132 C ATOM 36 C LIG 1 7.348 -2.471 -0.005 0.00 0.00 +0.132 C ENDBRANCH 32 34 BRANCH 28 38 ATOM 37 C LIG 1 3.231 -3.064 -1.664 0.00 0.00 +0.279 C ATOM 38 O LIG 1 2.637 -1.962 -0.984 0.00 0.00 -0.478 OA ENDBRANCH 28 38 ENDBRANCH 1 29 BRANCH 2 39 ATOM 39 C LIG 1 1.341 0.506 -1.906 0.00 0.00 +0.032 C ATOM 40 C LIG 1 0.597 -0.486 -2.799 0.00 0.00 +0.014 C ATOM 41 C LIG 1 1.222 1.923 -2.482 0.00 0.00 +0.014 C ENDBRANCH 2 39 TORSDOF 7