REMARK Name = BDB037614 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.938 1.977 0.088 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.761 0.848 0.265 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.289 -0.444 0.409 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -2.402 -1.212 0.819 0.00 0.00 +0.083 A ATOM 5 N LIG 1 -3.485 -0.436 0.974 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 0.138 -0.803 0.192 0.00 0.00 +0.083 C ATOM 7 C LIG 1 0.816 0.307 -0.637 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.144 0.760 0.417 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.434 1.717 -0.120 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.312 2.572 0.049 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.755 -1.070 1.563 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.696 -0.160 2.635 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.304 -0.456 3.858 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.982 -1.657 4.017 0.00 0.00 +0.123 A ATOM 15 F LIG 1 2.565 -1.936 5.190 0.00 0.00 -0.205 F ATOM 16 C LIG 1 2.066 -2.570 2.976 0.00 0.00 +0.038 A ATOM 17 C LIG 1 1.458 -2.276 1.754 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -4.178 1.635 -0.008 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -3.990 2.488 -1.101 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -5.025 3.327 -1.519 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -6.254 3.305 -0.860 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.458 2.430 0.206 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -5.428 1.587 0.626 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.276 0.206 -0.706 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.791 0.943 -0.236 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.909 -0.862 -1.290 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.300 -1.819 -1.756 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.399 -0.836 -1.301 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.128 0.361 -1.275 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.535 0.340 -1.284 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.198 -0.896 -1.341 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.474 -2.088 -1.382 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.079 -2.058 -1.365 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.316 1.632 -1.278 0.00 0.00 +0.417 C ATOM 35 F LIG 1 8.583 1.494 -0.799 0.00 0.00 -0.166 F ATOM 36 F LIG 1 7.440 2.166 -2.523 0.00 0.00 -0.166 F ATOM 37 F LIG 1 6.732 2.596 -0.512 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -1.097 4.414 -0.470 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -1.290 3.318 0.571 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.487 -2.676 1.136 0.00 0.00 +0.142 C BRANCH 40 41 ATOM 41 N LIG 1 -2.884 -3.527 0.001 0.00 0.00 -0.287 NA ATOM 42 C LIG 1 -1.821 -3.776 -0.962 0.00 0.00 +0.106 C BRANCH 41 43 ATOM 43 C LIG 1 -4.176 -3.163 -0.620 0.00 0.00 +0.204 C BRANCH 43 44 ATOM 44 C LIG 1 -4.142 -2.104 -1.658 0.00 0.00 +0.078 C ATOM 45 N LIG 1 -4.090 -1.298 -2.494 0.00 0.00 -0.195 NA ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 10