REMARK Name = BDB010724 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.017 -0.962 0.370 0.00 0.00 +0.162 A ATOM 2 N LIG 1 0.683 -0.589 0.548 0.00 0.00 -0.318 N ATOM 3 C LIG 1 -0.120 -1.614 0.070 0.00 0.00 +0.128 A ATOM 4 C LIG 1 0.789 -2.553 -0.397 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.461 -3.727 -0.955 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -0.854 -3.914 -1.000 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -1.825 -3.080 -0.564 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 -1.488 -1.891 -0.019 0.00 0.00 +0.149 A ATOM 9 N LIG 1 2.070 -2.147 -0.218 0.00 0.00 -0.206 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -1.344 -5.168 -1.615 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -2.666 -5.407 -1.637 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -3.393 -4.814 -1.270 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -2.842 -6.576 -2.264 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -3.914 -7.112 -2.492 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -1.611 -7.068 -2.613 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -0.646 -6.108 -2.167 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 1 19 ATOM 17 C LIG 1 5.642 -0.061 0.914 0.00 0.00 -0.041 A ATOM 18 C LIG 1 4.492 -0.782 0.573 0.00 0.00 +0.035 A ATOM 19 C LIG 1 3.231 -0.211 0.755 0.00 0.00 +0.106 A ATOM 20 N LIG 1 3.067 1.026 1.276 0.00 0.00 -0.252 NA ATOM 21 C LIG 1 4.185 1.711 1.606 0.00 0.00 +0.112 A ATOM 22 C LIG 1 5.471 1.219 1.444 0.00 0.00 +0.023 A BRANCH 17 24 ATOM 23 C LIG 1 7.398 -1.456 2.015 0.00 0.00 +0.012 C ATOM 24 C LIG 1 7.040 -0.634 0.772 0.00 0.00 +0.013 C ATOM 25 C LIG 1 7.249 -1.464 -0.502 0.00 0.00 +0.012 C ENDBRANCH 17 24 ENDBRANCH 1 19 BRANCH 8 26 ATOM 26 N LIG 1 -2.492 -1.047 0.430 0.00 0.00 -0.324 N ATOM 27 H LIG 1 -2.243 -0.071 0.438 0.00 0.00 +0.148 HD BRANCH 26 28 ATOM 28 C LIG 1 -3.879 -1.287 0.017 0.00 0.00 +0.072 C ATOM 29 C LIG 1 -4.111 -0.674 -1.363 0.00 0.00 +0.028 C BRANCH 28 30 ATOM 30 C LIG 1 -4.808 -0.710 1.102 0.00 0.00 +0.009 C ATOM 31 C LIG 1 -4.908 0.824 1.319 0.00 0.00 +0.005 C ATOM 32 C LIG 1 -6.272 0.803 0.607 0.00 0.00 +0.001 C ATOM 33 C LIG 1 -6.340 -0.714 0.863 0.00 0.00 +0.005 C ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 8 26 BRANCH 2 34 ATOM 34 C LIG 1 0.226 0.635 1.188 0.00 0.00 +0.127 C BRANCH 34 35 ATOM 35 C LIG 1 0.260 1.877 0.270 0.00 0.00 +0.009 C ATOM 36 C LIG 1 0.126 3.156 1.113 0.00 0.00 +0.006 C ATOM 37 C LIG 1 0.172 4.415 0.245 0.00 0.00 +0.012 C ATOM 38 C LIG 1 -0.888 4.388 -0.863 0.00 0.00 +0.093 C ATOM 39 C LIG 1 -0.765 3.104 -1.695 0.00 0.00 +0.012 C ATOM 40 C LIG 1 -0.827 1.855 -0.815 0.00 0.00 +0.006 C BRANCH 38 41 ATOM 41 C LIG 1 -0.782 5.622 -1.751 0.00 0.00 +0.393 C ATOM 42 F LIG 1 -1.736 5.611 -2.708 0.00 0.00 -0.170 F ATOM 43 F LIG 1 0.419 5.695 -2.366 0.00 0.00 -0.170 F ATOM 44 F LIG 1 -0.946 6.749 -1.028 0.00 0.00 -0.170 F ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 9