REMARK Name = BDB041763 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.423 -2.181 -0.795 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.086 -2.574 -0.947 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.209 -2.012 -1.853 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.167 -2.965 -1.971 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -0.310 -3.954 -1.081 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 0.965 -3.006 -2.932 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -1.570 -0.778 -2.611 0.00 0.00 +0.083 C ATOM 8 C LIG 1 -2.690 -0.013 -1.865 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -1.382 -3.597 -0.322 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -3.817 -0.981 -1.432 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -5.001 -0.656 -1.536 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -0.315 0.044 -2.859 0.00 0.00 -0.036 A ATOM 13 C LIG 1 0.636 0.328 -1.858 0.00 0.00 +0.027 A ATOM 14 C LIG 1 1.783 1.091 -2.125 0.00 0.00 +0.034 A ATOM 15 C LIG 1 1.967 1.601 -3.408 0.00 0.00 +0.023 A ATOM 16 C LIG 1 1.027 1.351 -4.409 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -0.104 0.582 -4.138 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 N LIG 1 2.686 1.289 -1.059 0.00 0.00 -0.282 N ATOM 19 H LIG 1 2.434 0.854 -0.183 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 3.898 1.941 -1.097 0.00 0.00 +0.245 C ATOM 21 O LIG 1 4.440 2.441 -2.076 0.00 0.00 -0.270 OA BRANCH 20 22 ATOM 22 C LIG 1 4.607 1.951 0.205 0.00 0.00 +0.026 C ATOM 23 C LIG 1 6.083 2.182 0.235 0.00 0.00 +0.124 C ATOM 24 N LIG 1 6.463 1.789 1.608 0.00 0.00 -0.297 NA ATOM 25 C LIG 1 7.593 2.548 2.120 0.00 0.00 +0.105 C ATOM 26 C LIG 1 5.253 1.923 2.433 0.00 0.00 +0.112 C ATOM 27 C LIG 1 4.132 1.827 1.451 0.00 0.00 -0.002 C ENDBRANCH 20 22 ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 9 28 ATOM 28 C LIG 1 -1.528 -4.144 0.984 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -2.251 -3.469 1.978 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -2.357 -4.015 3.260 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -1.732 -5.224 3.560 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -0.985 -5.884 2.586 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -0.872 -5.342 1.304 0.00 0.00 +0.028 A ENDBRANCH 9 28 BRANCH 8 34 ATOM 34 N LIG 1 -2.258 0.685 -0.642 0.00 0.00 -0.299 N ATOM 35 H LIG 1 -1.926 0.109 0.116 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -2.415 2.044 -0.494 0.00 0.00 +0.245 C ATOM 37 O LIG 1 -2.824 2.767 -1.397 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 -2.035 2.646 0.821 0.00 0.00 +0.037 A ATOM 39 C LIG 1 -1.899 4.043 0.882 0.00 0.00 +0.025 A ATOM 40 C LIG 1 -1.561 4.687 2.085 0.00 0.00 +0.056 A ATOM 41 C LIG 1 -1.367 3.911 3.235 0.00 0.00 +0.012 A ATOM 42 C LIG 1 -1.506 2.523 3.187 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -1.845 1.890 1.987 0.00 0.00 +0.013 A BRANCH 40 44 ATOM 44 C LIG 1 -1.464 6.195 2.151 0.00 0.00 +0.417 C ATOM 45 F LIG 1 -1.168 6.778 0.955 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -0.502 6.623 3.017 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -2.627 6.767 2.574 0.00 0.00 -0.166 F ENDBRANCH 40 44 ENDBRANCH 36 38 ENDBRANCH 8 34 BRANCH 1 49 ATOM 48 C LIG 1 -5.023 -3.881 -1.642 0.00 0.00 +0.025 C ATOM 49 C LIG 1 -4.499 -3.114 -0.433 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 8