REMARK Name = BDB007890 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.603 0.400 0.157 0.00 0.00 -0.255 N ATOM 2 C LIG 1 0.412 -0.874 -0.317 0.00 0.00 +0.154 A ATOM 3 C LIG 1 -0.527 -0.765 -1.332 0.00 0.00 +0.086 A ATOM 4 C LIG 1 -0.819 0.610 -1.399 0.00 0.00 +0.148 A ATOM 5 N LIG 1 -0.172 1.314 -0.469 0.00 0.00 -0.178 NA ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 1.125 -2.038 0.225 0.00 0.00 +0.435 C ATOM 7 F LIG 1 2.465 -1.849 0.276 0.00 0.00 -0.164 F ATOM 8 F LIG 1 0.915 -3.172 -0.485 0.00 0.00 -0.164 F ATOM 9 F LIG 1 0.723 -2.297 1.497 0.00 0.00 -0.164 F ENDBRANCH 2 6 BRANCH 3 10 ATOM 10 C LIG 1 -1.034 -1.811 -2.187 0.00 0.00 +0.248 C ATOM 11 N LIG 1 -1.804 -2.799 -1.636 0.00 0.00 -0.307 N ATOM 12 H LIG 1 -2.115 -3.463 -2.330 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -0.796 -1.831 -3.391 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -2.490 -2.801 -0.357 0.00 0.00 +0.140 C BRANCH 14 15 ATOM 15 C LIG 1 -3.634 -1.805 -0.266 0.00 0.00 -0.024 A ATOM 16 C LIG 1 -3.726 -0.927 0.844 0.00 0.00 -0.045 A ATOM 17 C LIG 1 -2.755 -0.963 1.996 0.00 0.00 +0.044 C ATOM 18 C LIG 1 -4.754 0.031 0.897 0.00 0.00 +0.008 A ATOM 19 C LIG 1 -5.718 0.130 -0.109 0.00 0.00 -0.033 A ATOM 20 C LIG 1 -5.665 -0.779 -1.168 0.00 0.00 +0.008 A ATOM 21 C LIG 1 -4.656 -1.758 -1.250 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -4.711 -2.701 -2.423 0.00 0.00 +0.044 C BRANCH 19 23 ATOM 23 C LIG 1 -6.819 1.157 -0.029 0.00 0.00 +0.113 C BRANCH 23 24 ATOM 24 N LIG 1 -6.295 2.505 0.158 0.00 0.00 -0.326 NA ATOM 25 H LIG 1 -5.643 2.710 -0.599 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 -7.056 3.175 0.072 0.00 0.00 +0.119 HD ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 3 10 BRANCH 1 27 ATOM 27 C LIG 1 1.450 0.845 1.264 0.00 0.00 +0.179 C BRANCH 27 34 ATOM 28 C LIG 1 8.995 2.515 -0.595 0.00 0.00 +0.065 C ATOM 29 C LIG 1 7.683 1.980 -0.105 0.00 0.00 +0.039 A ATOM 30 N LIG 1 6.566 2.654 -0.469 0.00 0.00 -0.252 NA ATOM 31 C LIG 1 5.372 2.199 -0.047 0.00 0.00 +0.071 A ATOM 32 C LIG 1 5.242 1.053 0.760 0.00 0.00 +0.001 A ATOM 33 C LIG 1 3.970 0.617 1.181 0.00 0.00 +0.015 A ATOM 34 C LIG 1 2.810 1.304 0.800 0.00 0.00 -0.025 A ATOM 35 C LIG 1 2.950 2.444 0.001 0.00 0.00 +0.007 A ATOM 36 C LIG 1 6.411 0.374 1.123 0.00 0.00 +0.012 A ATOM 37 C LIG 1 4.216 2.874 -0.412 0.00 0.00 +0.028 A ATOM 38 C LIG 1 7.646 0.841 0.687 0.00 0.00 +0.023 A ENDBRANCH 27 34 ENDBRANCH 1 27 TORSDOF 8