REMARK Name = BDB041769 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.816 0.488 1.207 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.338 -0.459 0.111 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.472 0.210 -0.717 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.468 -0.441 -1.057 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.262 1.534 -1.153 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.309 2.293 -0.460 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -1.936 3.631 -0.603 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -0.708 3.834 -0.043 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -0.551 2.795 0.777 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.543 1.816 0.588 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.704 -0.895 1.954 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.537 -0.516 1.271 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.555 0.065 1.938 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.452 0.275 3.323 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.701 -0.092 4.016 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.769 -0.676 3.337 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.868 -1.574 1.266 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 3.244 -0.624 -1.054 0.00 0.00 +0.241 C ATOM 19 N LIG 1 2.793 -1.570 -0.181 0.00 0.00 -0.307 N ATOM 20 H LIG 1 2.154 -2.231 -0.608 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 2.916 -0.653 -2.236 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 3.450 1.614 -0.190 0.00 0.00 +0.019 C ATOM 23 C LIG 1 4.082 0.474 -0.517 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 5.560 0.225 -0.376 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 6.251 -0.003 -1.657 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 6.321 1.221 -2.458 0.00 0.00 +0.105 C BRANCH 25 27 ATOM 27 C LIG 1 7.607 -0.601 -1.576 0.00 0.00 +0.108 C ATOM 28 C LIG 1 7.609 -1.934 -0.813 0.00 0.00 +0.181 C ATOM 29 O LIG 1 8.160 -1.291 0.373 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 8.476 -0.108 -0.412 0.00 0.00 +0.181 C ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 31 ATOM 31 C LIG 1 -2.690 4.765 -1.014 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -4.087 4.781 -0.904 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -4.803 5.922 -1.273 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -4.130 7.053 -1.735 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -2.738 7.053 -1.813 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -2.016 5.918 -1.442 0.00 0.00 +0.028 A ENDBRANCH 7 31 BRANCH 2 37 ATOM 37 N LIG 1 -2.859 -1.722 0.648 0.00 0.00 -0.299 N ATOM 38 H LIG 1 -3.838 -1.731 0.901 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -2.185 -2.911 0.482 0.00 0.00 +0.245 C ATOM 40 O LIG 1 -1.033 -2.992 0.072 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -2.929 -4.144 0.850 0.00 0.00 +0.037 A ATOM 42 C LIG 1 -4.308 -4.271 0.633 0.00 0.00 +0.025 A ATOM 43 C LIG 1 -4.978 -5.455 0.994 0.00 0.00 +0.056 A ATOM 44 C LIG 1 -4.240 -6.513 1.548 0.00 0.00 +0.012 A ATOM 45 C LIG 1 -2.864 -6.393 1.746 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -2.209 -5.214 1.395 0.00 0.00 +0.013 A BRANCH 43 47 ATOM 47 C LIG 1 -6.460 -5.596 0.745 0.00 0.00 +0.417 C ATOM 48 F LIG 1 -6.737 -5.999 -0.524 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -7.058 -6.502 1.567 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -7.138 -4.428 0.926 0.00 0.00 -0.166 F ENDBRANCH 43 47 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 5 51 ATOM 51 C LIG 1 -3.912 1.909 -2.410 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -3.294 1.192 -3.606 0.00 0.00 +0.025 C ENDBRANCH 5 51 TORSDOF 12