REMARK Name = BDB047442 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.865 -0.418 0.528 0.00 0.00 -0.300 N ATOM 2 C LIG 1 0.026 0.692 0.359 0.00 0.00 +0.058 A ATOM 3 C LIG 1 -1.267 0.308 0.739 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -2.302 1.268 0.708 0.00 0.00 +0.060 A ATOM 5 C LIG 1 -2.036 2.566 0.266 0.00 0.00 +0.131 A ATOM 6 C LIG 1 -0.746 2.950 -0.066 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -1.195 -1.062 1.106 0.00 0.00 +0.168 A ATOM 8 C LIG 1 0.303 2.027 -0.012 0.00 0.00 +0.030 A ATOM 9 C LIG 1 0.108 -1.497 0.973 0.00 0.00 +0.175 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 5.094 -0.395 -0.017 0.00 0.00 -0.042 A ATOM 11 C LIG 1 4.506 -0.999 1.107 0.00 0.00 +0.006 A ATOM 12 C LIG 1 3.117 -1.011 1.287 0.00 0.00 +0.026 A ATOM 13 C LIG 1 2.280 -0.410 0.343 0.00 0.00 +0.048 A ATOM 14 C LIG 1 2.840 0.195 -0.783 0.00 0.00 +0.026 A ATOM 15 C LIG 1 4.228 0.199 -0.956 0.00 0.00 +0.006 A BRANCH 10 17 ATOM 16 C LIG 1 6.956 -1.096 -1.562 0.00 0.00 +0.015 C ATOM 17 C LIG 1 6.616 -0.367 -0.245 0.00 0.00 -0.013 C ATOM 18 C LIG 1 7.101 1.096 -0.334 0.00 0.00 +0.015 C ATOM 19 C LIG 1 7.428 -1.050 0.879 0.00 0.00 +0.015 C ENDBRANCH 10 17 ENDBRANCH 1 13 BRANCH 9 20 ATOM 20 C LIG 1 0.568 -2.838 1.181 0.00 0.00 +0.358 C ATOM 21 O LIG 1 0.322 -3.582 2.117 0.00 0.00 -0.243 OA BRANCH 20 22 ATOM 22 O LIG 1 1.312 -3.271 0.143 0.00 0.00 -0.476 OA ATOM 23 H LIG 1 1.532 -4.192 0.390 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 9 20 BRANCH 5 24 ATOM 24 O LIG 1 -3.026 3.519 0.223 0.00 0.00 -0.440 OA BRANCH 24 25 ATOM 25 C LIG 1 -4.126 3.303 -0.503 0.00 0.00 +0.199 A ATOM 26 N LIG 1 -5.223 4.099 -0.292 0.00 0.00 -0.332 N ATOM 27 H LIG 1 -5.259 4.844 0.389 0.00 0.00 +0.168 HD ATOM 28 C LIG 1 -6.248 3.716 -1.117 0.00 0.00 +0.086 A ATOM 29 C LIG 1 -5.797 2.672 -1.892 0.00 0.00 +0.023 A ATOM 30 C LIG 1 -4.455 2.418 -1.514 0.00 0.00 +0.067 A ENDBRANCH 24 25 ENDBRANCH 5 24 BRANCH 7 31 ATOM 31 O LIG 1 -2.175 -1.898 1.529 0.00 0.00 -0.453 OA BRANCH 31 32 ATOM 32 C LIG 1 -3.466 -1.772 1.080 0.00 0.00 +0.129 A ATOM 33 C LIG 1 -3.774 -1.681 -0.280 0.00 0.00 +0.058 A ATOM 34 C LIG 1 -5.109 -1.548 -0.694 0.00 0.00 +0.058 A ATOM 35 C LIG 1 -6.124 -1.551 0.277 0.00 0.00 +0.012 A ATOM 36 C LIG 1 -5.811 -1.677 1.632 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -4.482 -1.794 2.033 0.00 0.00 +0.046 A BRANCH 34 38 ATOM 38 C LIG 1 -5.444 -1.442 -2.159 0.00 0.00 +0.418 C ATOM 39 F LIG 1 -5.599 -2.662 -2.744 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -6.602 -0.764 -2.400 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -4.484 -0.801 -2.884 0.00 0.00 -0.166 F ENDBRANCH 34 38 ENDBRANCH 31 32 ENDBRANCH 7 31 TORSDOF 9