REMARK Name = BDB037841 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.892 2.102 0.789 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.556 1.965 0.391 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.965 0.765 0.046 0.00 0.00 +0.030 A ATOM 4 C LIG 1 0.418 1.023 -0.120 0.00 0.00 +0.153 A ATOM 5 N LIG 1 0.662 2.331 0.064 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 -1.734 -0.505 -0.099 0.00 0.00 +0.057 C ATOM 7 C LIG 1 -2.906 -0.447 0.909 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -0.554 2.902 0.233 0.00 0.00 -0.246 N ATOM 9 C LIG 1 -3.653 0.920 0.977 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.836 0.971 1.337 0.00 0.00 -0.273 OA ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -0.589 4.362 0.283 0.00 0.00 +0.114 C ATOM 12 C LIG 1 -0.191 4.881 1.673 0.00 0.00 +0.055 C ATOM 13 C LIG 1 1.214 5.458 1.643 0.00 0.00 +0.162 C ATOM 14 O LIG 1 1.317 6.566 0.749 0.00 0.00 -0.380 OA ATOM 15 C LIG 1 0.557 6.460 -0.454 0.00 0.00 +0.162 C ATOM 16 C LIG 1 0.242 5.024 -0.836 0.00 0.00 +0.055 C ENDBRANCH 8 11 BRANCH 4 17 ATOM 17 C LIG 1 1.490 0.035 -0.366 0.00 0.00 +0.268 C ATOM 18 N LIG 1 2.634 0.435 -1.072 0.00 0.00 -0.283 N ATOM 19 C LIG 1 2.669 1.621 -1.921 0.00 0.00 +0.133 C ATOM 20 O LIG 1 1.383 -1.113 0.068 0.00 0.00 -0.268 OA BRANCH 18 21 ATOM 21 C LIG 1 3.773 -0.509 -1.123 0.00 0.00 +0.180 C BRANCH 21 22 ATOM 22 C LIG 1 3.728 -1.318 -2.366 0.00 0.00 +0.085 C ATOM 23 N LIG 1 3.713 -1.917 -3.361 0.00 0.00 -0.195 NA ENDBRANCH 21 22 BRANCH 21 24 ATOM 24 C LIG 1 5.126 0.219 -0.980 0.00 0.00 +0.053 C BRANCH 24 25 ATOM 25 C LIG 1 6.334 -0.725 -0.859 0.00 0.00 +0.087 C BRANCH 25 26 ATOM 26 N LIG 1 6.213 -1.711 0.226 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 6.286 -1.080 1.550 0.00 0.00 +0.105 C BRANCH 26 28 ATOM 28 C LIG 1 7.193 -2.809 -0.011 0.00 0.00 +0.108 C ATOM 29 C LIG 1 7.141 -3.897 1.073 0.00 0.00 +0.181 C ATOM 30 O LIG 1 8.346 -3.373 1.701 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 8.606 -2.552 0.530 0.00 0.00 +0.181 C ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 18 21 ENDBRANCH 4 17 BRANCH 7 32 ATOM 32 N LIG 1 -3.806 -1.608 0.906 0.00 0.00 -0.299 N ATOM 33 H LIG 1 -3.553 -2.383 1.502 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -4.775 -1.801 -0.056 0.00 0.00 +0.245 C ATOM 35 O LIG 1 -5.010 -1.020 -0.969 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -5.540 -3.074 0.038 0.00 0.00 +0.037 A ATOM 37 C LIG 1 -5.835 -3.669 1.272 0.00 0.00 +0.025 A ATOM 38 C LIG 1 -6.566 -4.869 1.327 0.00 0.00 +0.056 A ATOM 39 C LIG 1 -6.987 -5.465 0.127 0.00 0.00 +0.012 A ATOM 40 C LIG 1 -6.709 -4.863 -1.101 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -5.994 -3.667 -1.145 0.00 0.00 +0.013 A BRANCH 38 42 ATOM 42 C LIG 1 -6.864 -5.524 2.653 0.00 0.00 +0.417 C ATOM 43 F LIG 1 -8.013 -6.255 2.647 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -5.876 -6.380 3.035 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -6.995 -4.630 3.672 0.00 0.00 -0.166 F ENDBRANCH 38 42 ENDBRANCH 34 36 ENDBRANCH 7 32 BRANCH 6 46 ATOM 46 C LIG 1 -2.145 -0.733 -1.540 0.00 0.00 -0.001 C ATOM 47 C LIG 1 -1.138 -1.206 -2.566 0.00 0.00 +0.004 C ATOM 48 C LIG 1 -2.232 -2.128 -2.115 0.00 0.00 +0.004 C ENDBRANCH 6 46 BRANCH 1 50 ATOM 49 C LIG 1 -4.261 3.895 -0.215 0.00 0.00 +0.025 C ATOM 50 C LIG 1 -3.603 3.351 1.044 0.00 0.00 +0.112 C ENDBRANCH 1 50 TORSDOF 13