REMARK Name = BDB041910 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.354 0.926 0.388 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.121 0.222 1.521 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.612 0.604 1.752 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.268 -0.082 2.557 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -5.178 1.721 1.115 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -4.440 2.310 0.076 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -4.774 3.360 -0.783 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -4.037 3.293 -1.927 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 -3.017 2.485 -1.619 0.00 0.00 +0.066 A ATOM 10 C LIG 1 -1.900 2.296 -2.576 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -3.195 1.894 -0.347 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 1.252 2.056 1.092 0.00 0.00 -0.030 A ATOM 13 C LIG 1 0.137 1.374 0.579 0.00 0.00 +0.009 A ATOM 14 C LIG 1 -1.177 1.744 0.928 0.00 0.00 -0.037 A ATOM 15 C LIG 1 -1.356 2.829 1.806 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -0.258 3.528 2.305 0.00 0.00 +0.001 A ATOM 17 C LIG 1 1.035 3.146 1.949 0.00 0.00 +0.005 A BRANCH 12 18 ATOM 18 C LIG 1 2.677 1.704 0.728 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 3.176 -0.696 0.949 0.00 0.00 +0.241 C ATOM 20 N LIG 1 2.844 0.383 0.170 0.00 0.00 -0.307 N ATOM 21 H LIG 1 2.853 0.283 -0.834 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 3.276 -0.685 2.168 0.00 0.00 -0.271 OA BRANCH 19 24 ATOM 23 C LIG 1 2.507 -2.389 -0.689 0.00 0.00 +0.019 C ATOM 24 C LIG 1 3.440 -1.940 0.168 0.00 0.00 +0.021 C BRANCH 24 25 ATOM 25 C LIG 1 4.699 -2.682 0.527 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 5.901 -2.104 -0.087 0.00 0.00 -0.296 NA ATOM 27 C LIG 1 6.050 -2.429 -1.511 0.00 0.00 +0.100 C ATOM 28 C LIG 1 7.288 -1.742 -2.156 0.00 0.00 +0.100 C ATOM 29 N LIG 1 8.367 -1.370 -1.212 0.00 0.00 -0.293 NA ATOM 30 C LIG 1 8.443 -2.371 -0.134 0.00 0.00 +0.100 C ATOM 31 C LIG 1 7.114 -2.500 0.656 0.00 0.00 +0.100 C BRANCH 29 32 ATOM 32 C LIG 1 9.660 -1.291 -1.919 0.00 0.00 +0.108 C ATOM 33 C LIG 1 9.716 -0.072 -2.860 0.00 0.00 +0.181 C ATOM 34 O LIG 1 10.979 0.348 -2.266 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 10.682 -0.475 -1.101 0.00 0.00 +0.181 C ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 1 14 BRANCH 7 36 ATOM 36 C LIG 1 -5.597 4.500 -0.578 0.00 0.00 +0.067 A ATOM 37 C LIG 1 -6.119 5.183 -1.686 0.00 0.00 +0.028 A ATOM 38 C LIG 1 -6.901 6.324 -1.502 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -7.144 6.802 -0.215 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -6.596 6.148 0.888 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -5.816 5.004 0.709 0.00 0.00 +0.028 A ENDBRANCH 7 36 BRANCH 2 42 ATOM 42 N LIG 1 -3.052 -1.253 1.467 0.00 0.00 -0.299 N ATOM 43 H LIG 1 -2.963 -1.726 2.357 0.00 0.00 +0.150 HD ATOM 44 C LIG 1 -3.501 -1.958 0.371 0.00 0.00 +0.245 C ATOM 45 O LIG 1 -3.740 -1.440 -0.714 0.00 0.00 -0.270 OA BRANCH 44 46 ATOM 46 C LIG 1 -3.675 -3.425 0.544 0.00 0.00 +0.037 A ATOM 47 C LIG 1 -3.459 -4.255 -0.566 0.00 0.00 +0.025 A ATOM 48 C LIG 1 -3.627 -5.646 -0.464 0.00 0.00 +0.056 A ATOM 49 C LIG 1 -4.010 -6.192 0.772 0.00 0.00 +0.012 A ATOM 50 C LIG 1 -4.241 -5.365 1.874 0.00 0.00 +0.001 A ATOM 51 C LIG 1 -4.083 -3.983 1.761 0.00 0.00 +0.013 A BRANCH 48 52 ATOM 52 C LIG 1 -3.355 -6.540 -1.649 0.00 0.00 +0.417 C ATOM 53 F LIG 1 -3.643 -5.955 -2.843 0.00 0.00 -0.166 F ATOM 54 F LIG 1 -4.069 -7.701 -1.620 0.00 0.00 -0.166 F ATOM 55 F LIG 1 -2.046 -6.908 -1.718 0.00 0.00 -0.166 F ENDBRANCH 48 52 ENDBRANCH 44 46 ENDBRANCH 2 42 BRANCH 5 56 ATOM 56 C LIG 1 -6.630 1.880 1.276 0.00 0.00 +0.112 C ATOM 57 C LIG 1 -7.039 2.370 2.662 0.00 0.00 +0.025 C ENDBRANCH 5 56 TORSDOF 12