REMARK Name = BDB040989 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.355 2.670 0.066 0.00 0.00 -0.254 N ATOM 2 C LIG 1 0.135 2.163 0.534 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.262 0.835 0.460 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -1.504 0.786 1.154 0.00 0.00 +0.083 A ATOM 5 N LIG 1 -1.746 1.967 1.748 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 0.556 -0.147 -0.309 0.00 0.00 +0.083 C ATOM 7 C LIG 1 2.036 0.284 -0.355 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -0.955 2.841 1.079 0.00 0.00 -0.218 N ATOM 9 C LIG 1 2.201 1.792 -0.637 0.00 0.00 +0.242 C ATOM 10 O LIG 1 3.162 2.193 -1.301 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.373 -1.559 0.224 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.529 -1.894 1.584 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.386 -3.213 2.018 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.096 -4.211 1.098 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -0.044 -5.475 1.515 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -0.047 -3.916 -0.251 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.096 -2.597 -0.688 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -1.431 4.165 0.869 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -1.095 4.881 -0.289 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -1.607 6.166 -0.490 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -2.470 6.731 0.449 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -2.836 6.009 1.583 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.330 4.724 1.789 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.784 0.067 0.904 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.518 0.672 1.675 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 4.114 -0.263 0.993 0.00 0.00 +0.245 C ATOM 27 O LIG 1 4.785 0.114 1.947 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.721 -1.103 -0.059 0.00 0.00 +0.037 A ATOM 29 C LIG 1 4.128 -2.316 -0.427 0.00 0.00 +0.025 A ATOM 30 C LIG 1 4.705 -3.111 -1.429 0.00 0.00 +0.056 A ATOM 31 C LIG 1 5.892 -2.674 -2.040 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.496 -1.475 -1.649 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.915 -0.691 -0.653 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 4.038 -4.399 -1.842 0.00 0.00 +0.417 C ATOM 35 F LIG 1 4.771 -5.139 -2.718 0.00 0.00 -0.166 F ATOM 36 F LIG 1 3.776 -5.217 -0.786 0.00 0.00 -0.166 F ATOM 37 F LIG 1 2.838 -4.181 -2.452 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 3.050 3.897 1.398 0.00 0.00 +0.025 C ATOM 39 C LIG 1 1.911 3.988 0.385 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.490 -0.345 1.329 0.00 0.00 +0.142 C BRANCH 40 41 ATOM 41 N LIG 1 -3.808 -0.009 0.750 0.00 0.00 -0.297 NA ATOM 42 C LIG 1 -3.807 0.113 -0.713 0.00 0.00 +0.085 C ATOM 43 C LIG 1 -3.676 -1.222 -1.452 0.00 0.00 +0.018 C ATOM 44 C LIG 1 -4.736 -2.228 -0.990 0.00 0.00 -0.012 C ATOM 45 C LIG 1 -4.507 -3.594 -1.630 0.00 0.00 +0.007 C ATOM 46 C LIG 1 -4.744 -2.333 0.540 0.00 0.00 +0.018 C ATOM 47 C LIG 1 -4.845 -0.950 1.192 0.00 0.00 +0.085 C ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 8