REMARK Name = BDB027381 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.866 -0.377 0.857 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.215 -1.268 0.885 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.091 -2.613 0.629 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -1.319 -3.119 0.364 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -2.354 -2.256 0.347 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -2.158 -0.899 0.604 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.679 -2.845 0.058 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -4.704 -2.113 -0.571 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -5.943 -2.697 -0.830 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -6.896 -1.969 -1.429 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -6.192 -4.015 -0.476 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -7.386 -4.570 -0.726 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.203 -4.769 0.138 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -3.958 -4.187 0.399 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 1.547 -0.963 1.163 0.00 0.00 -0.326 N ATOM 16 C LIG 1 2.264 -0.148 0.156 0.00 0.00 +0.133 C ATOM 17 C LIG 1 3.806 -0.386 0.301 0.00 0.00 +0.075 C ATOM 18 C LIG 1 4.201 -0.046 1.764 0.00 0.00 +0.031 C ATOM 19 C LIG 1 3.349 -0.784 2.808 0.00 0.00 +0.021 C ATOM 20 C LIG 1 1.849 -0.616 2.558 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 C LIG 1 4.594 0.510 -0.663 0.00 0.00 +0.066 A ATOM 22 N LIG 1 3.939 1.547 -1.244 0.00 0.00 -0.222 NA ATOM 23 C LIG 1 4.644 2.341 -2.079 0.00 0.00 +0.213 A ATOM 24 F LIG 1 3.992 3.362 -2.652 0.00 0.00 -0.184 F ATOM 25 C LIG 1 5.982 2.166 -2.373 0.00 0.00 +0.059 A ATOM 26 C LIG 1 6.650 1.108 -1.772 0.00 0.00 +0.006 A ATOM 27 C LIG 1 5.951 0.271 -0.906 0.00 0.00 +0.025 A ENDBRANCH 17 21 BRANCH 17 28 ATOM 28 N LIG 1 4.090 -1.830 0.051 0.00 0.00 -0.319 NA ATOM 29 H LIG 1 3.845 -2.030 -0.920 0.00 0.00 +0.119 HD ATOM 30 H LIG 1 3.390 -2.352 0.588 0.00 0.00 +0.119 HD ENDBRANCH 17 28 ENDBRANCH 2 15 BRANCH 1 31 ATOM 31 C LIG 1 -0.758 1.105 1.129 0.00 0.00 +0.161 C BRANCH 31 36 ATOM 32 C LIG 1 -3.567 3.956 -1.603 0.00 0.00 +0.147 A ATOM 33 C LIG 1 -2.425 3.208 -1.275 0.00 0.00 +0.147 A ATOM 34 N LIG 1 -1.242 2.969 -1.944 0.00 0.00 -0.231 NA ATOM 35 C LIG 1 -0.548 2.193 -1.137 0.00 0.00 +0.202 A ATOM 36 N LIG 1 -1.236 1.906 0.013 0.00 0.00 -0.310 N ATOM 37 C LIG 1 -2.442 2.550 -0.056 0.00 0.00 +0.166 A ATOM 38 N LIG 1 -3.435 2.540 0.849 0.00 0.00 -0.216 NA ATOM 39 C LIG 1 -4.478 3.282 0.423 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -4.603 3.969 -0.734 0.00 0.00 -0.219 NA BRANCH 32 41 ATOM 41 N LIG 1 -3.696 4.668 -2.789 0.00 0.00 -0.341 N ATOM 42 H LIG 1 -3.063 4.355 -3.517 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 -4.663 4.825 -3.039 0.00 0.00 +0.144 HD ENDBRANCH 32 41 ENDBRANCH 31 36 ENDBRANCH 1 31 TORSDOF 7