REMARK Name = BDB037858 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.034 -1.879 0.566 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.140 -1.116 0.521 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.220 0.144 -0.045 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.583 0.536 0.024 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.295 -0.426 0.631 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.973 0.822 -0.640 0.00 0.00 +0.057 C ATOM 7 C LIG 1 2.197 0.328 0.165 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -1.414 -1.397 0.955 0.00 0.00 -0.246 N ATOM 9 C LIG 1 2.236 -1.223 0.213 0.00 0.00 +0.242 C ATOM 10 O LIG 1 3.289 -1.837 0.006 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.180 1.797 -0.469 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.542 1.857 -0.741 0.00 0.00 -0.279 N ATOM 13 C LIG 1 -4.553 0.797 -0.587 0.00 0.00 +0.196 C ATOM 14 C LIG 1 -5.916 1.530 -0.781 0.00 0.00 +0.090 C ATOM 15 C LIG 1 -5.543 2.719 -1.677 0.00 0.00 +0.040 C ATOM 16 C LIG 1 -4.118 3.072 -1.284 0.00 0.00 +0.111 C ATOM 17 O LIG 1 -1.473 2.788 -0.661 0.00 0.00 -0.268 OA BRANCH 14 18 ATOM 18 N LIG 1 -6.650 1.914 0.444 0.00 0.00 -0.314 NA ATOM 19 H LIG 1 -7.515 2.389 0.182 0.00 0.00 +0.122 HD ATOM 20 C LIG 1 -5.932 2.731 1.408 0.00 0.00 +0.101 C ENDBRANCH 14 18 BRANCH 13 21 ATOM 21 C LIG 1 -4.402 -0.258 -1.619 0.00 0.00 +0.087 C ATOM 22 N LIG 1 -4.300 -1.069 -2.444 0.00 0.00 -0.195 NA ENDBRANCH 13 21 ENDBRANCH 4 11 BRANCH 8 23 ATOM 23 C LIG 1 -1.920 -2.505 1.757 0.00 0.00 +0.114 C ATOM 24 C LIG 1 -2.770 -3.462 0.918 0.00 0.00 +0.055 C ATOM 25 C LIG 1 -3.314 -4.582 1.791 0.00 0.00 +0.162 C ATOM 26 O LIG 1 -4.045 -4.054 2.894 0.00 0.00 -0.380 OA ATOM 27 C LIG 1 -3.247 -3.238 3.748 0.00 0.00 +0.162 C ATOM 28 C LIG 1 -2.709 -2.035 2.989 0.00 0.00 +0.055 C ENDBRANCH 8 23 BRANCH 7 29 ATOM 29 N LIG 1 3.474 0.825 -0.354 0.00 0.00 -0.299 N ATOM 30 H LIG 1 3.829 0.351 -1.172 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 4.308 1.610 0.405 0.00 0.00 +0.245 C ATOM 32 O LIG 1 3.967 2.146 1.452 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 5.685 1.811 -0.123 0.00 0.00 +0.037 A ATOM 34 C LIG 1 6.358 0.811 -0.839 0.00 0.00 +0.025 A ATOM 35 C LIG 1 7.660 1.035 -1.319 0.00 0.00 +0.056 A ATOM 36 C LIG 1 8.285 2.263 -1.048 0.00 0.00 +0.012 A ATOM 37 C LIG 1 7.621 3.253 -0.323 0.00 0.00 +0.001 A ATOM 38 C LIG 1 6.325 3.026 0.138 0.00 0.00 +0.013 A BRANCH 35 39 ATOM 39 C LIG 1 8.396 -0.026 -2.098 0.00 0.00 +0.417 C ATOM 40 F LIG 1 8.825 0.429 -3.306 0.00 0.00 -0.166 F ATOM 41 F LIG 1 7.642 -1.129 -2.367 0.00 0.00 -0.166 F ATOM 42 F LIG 1 9.505 -0.476 -1.453 0.00 0.00 -0.166 F ENDBRANCH 35 39 ENDBRANCH 31 33 ENDBRANCH 7 29 BRANCH 6 43 ATOM 43 C LIG 1 1.118 0.532 -2.129 0.00 0.00 -0.001 C ATOM 44 C LIG 1 0.382 1.367 -3.148 0.00 0.00 +0.004 C ATOM 45 C LIG 1 1.873 1.479 -3.031 0.00 0.00 +0.004 C ENDBRANCH 6 43 BRANCH 1 47 ATOM 46 C LIG 1 1.652 -3.702 2.121 0.00 0.00 +0.025 C ATOM 47 C LIG 1 1.116 -3.324 0.749 0.00 0.00 +0.112 C ENDBRANCH 1 47 TORSDOF 9