REMARK Name = BDB037721 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.133 2.684 0.285 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.861 1.706 0.406 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -0.642 0.370 0.665 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -1.909 -0.170 1.012 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.854 0.786 0.931 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 0.708 -0.249 0.619 0.00 0.00 +0.084 C ATOM 7 C LIG 1 1.773 0.827 0.912 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.243 1.810 0.271 0.00 0.00 -0.217 N ATOM 9 C LIG 1 1.479 2.284 0.444 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.403 3.107 0.384 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.190 -1.538 1.493 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.469 -2.068 1.311 0.00 0.00 -0.278 N ATOM 13 C LIG 1 -3.789 -3.335 1.996 0.00 0.00 +0.193 C ATOM 14 C LIG 1 -5.183 -3.880 1.581 0.00 0.00 +0.118 C ATOM 15 N LIG 1 -5.431 -3.978 0.132 0.00 0.00 -0.312 NA ATOM 16 H LIG 1 -5.101 -4.874 -0.228 0.00 0.00 +0.122 HD ATOM 17 C LIG 1 -4.788 -2.890 -0.623 0.00 0.00 +0.100 C ATOM 18 C LIG 1 -4.370 -1.669 0.221 0.00 0.00 +0.124 C ATOM 19 O LIG 1 -1.314 -2.195 2.059 0.00 0.00 -0.268 OA BRANCH 13 20 ATOM 20 C LIG 1 -3.772 -3.192 3.473 0.00 0.00 +0.086 C ATOM 21 N LIG 1 -3.788 -3.098 4.631 0.00 0.00 -0.195 NA ENDBRANCH 13 20 ENDBRANCH 4 11 BRANCH 6 22 ATOM 22 C LIG 1 0.717 -1.017 -0.695 0.00 0.00 -0.037 A ATOM 23 C LIG 1 0.614 -0.392 -1.951 0.00 0.00 +0.007 A ATOM 24 C LIG 1 0.590 -1.145 -3.128 0.00 0.00 +0.038 A ATOM 25 C LIG 1 0.662 -2.529 -3.059 0.00 0.00 +0.123 A ATOM 26 F LIG 1 0.632 -3.250 -4.187 0.00 0.00 -0.205 F ATOM 27 C LIG 1 0.760 -3.176 -1.836 0.00 0.00 +0.038 A ATOM 28 C LIG 1 0.787 -2.425 -0.659 0.00 0.00 +0.007 A ENDBRANCH 6 22 BRANCH 8 29 ATOM 29 C LIG 1 -3.030 2.635 -0.576 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -2.493 3.179 -1.751 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -3.298 3.945 -2.597 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -4.641 4.156 -2.285 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -5.188 3.590 -1.134 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -4.390 2.821 -0.285 0.00 0.00 +0.028 A ENDBRANCH 8 29 BRANCH 7 35 ATOM 35 N LIG 1 3.170 0.413 0.738 0.00 0.00 -0.299 N ATOM 36 H LIG 1 3.770 0.495 1.548 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 3.786 0.405 -0.496 0.00 0.00 +0.245 C ATOM 38 O LIG 1 3.236 0.733 -1.538 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 5.226 0.029 -0.502 0.00 0.00 +0.037 A ATOM 40 C LIG 1 5.761 -0.862 0.439 0.00 0.00 +0.025 A ATOM 41 C LIG 1 7.125 -1.202 0.404 0.00 0.00 +0.056 A ATOM 42 C LIG 1 7.938 -0.652 -0.600 0.00 0.00 +0.012 A ATOM 43 C LIG 1 7.403 0.224 -1.547 0.00 0.00 +0.001 A ATOM 44 C LIG 1 6.050 0.560 -1.500 0.00 0.00 +0.013 A BRANCH 41 45 ATOM 45 C LIG 1 7.692 -2.178 1.404 0.00 0.00 +0.417 C ATOM 46 F LIG 1 7.531 -3.472 1.014 0.00 0.00 -0.166 F ATOM 47 F LIG 1 9.026 -2.013 1.622 0.00 0.00 -0.166 F ATOM 48 F LIG 1 7.100 -2.080 2.628 0.00 0.00 -0.166 F ENDBRANCH 41 45 ENDBRANCH 37 39 ENDBRANCH 7 35 BRANCH 1 50 ATOM 49 C LIG 1 -0.097 4.667 1.751 0.00 0.00 +0.025 C ATOM 50 C LIG 1 -0.109 4.131 0.324 0.00 0.00 +0.112 C ENDBRANCH 1 50 TORSDOF 8