REMARK Name = BDB037845 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.426 2.021 0.284 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.657 1.122 0.271 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.507 -0.242 0.054 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.809 -0.809 0.013 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.710 0.150 0.259 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.827 -0.895 -0.127 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.738 0.149 -0.807 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.010 1.283 0.503 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.698 1.495 -0.051 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.750 2.118 0.151 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.161 -2.231 -0.224 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.495 -2.590 -0.382 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -4.661 -1.756 -0.369 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -5.872 -2.651 -0.289 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -5.370 -4.072 -0.223 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -5.582 -1.667 0.810 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -3.873 -3.994 -0.612 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -1.289 -3.101 -0.268 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -3.687 -4.379 -2.028 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -3.580 -4.691 -3.142 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -2.820 2.377 1.031 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -2.930 3.592 0.106 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -3.164 4.869 0.898 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -4.030 4.591 1.990 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -3.399 3.834 3.022 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -2.532 2.690 2.502 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 3.137 -0.260 -0.958 0.00 0.00 -0.299 N ATOM 28 H LIG 1 3.819 0.395 -0.589 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 3.513 -1.188 -1.899 0.00 0.00 +0.245 C ATOM 30 O LIG 1 2.709 -1.780 -2.607 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 4.976 -1.428 -2.052 0.00 0.00 +0.038 A ATOM 32 C LIG 1 5.873 -1.190 -0.998 0.00 0.00 +0.030 A ATOM 33 C LIG 1 7.238 -1.448 -1.218 0.00 0.00 +0.040 A ATOM 34 C LIG 1 7.718 -1.933 -2.438 0.00 0.00 +0.078 A ATOM 35 N LIG 1 9.086 -2.133 -2.502 0.00 0.00 -0.247 NA ATOM 36 C LIG 1 9.630 -1.812 -1.351 0.00 0.00 +0.157 A ATOM 37 C LIG 1 6.798 -2.179 -3.477 0.00 0.00 +0.029 A ATOM 38 S LIG 1 8.565 -1.256 -0.133 0.00 0.00 -0.075 S ATOM 39 C LIG 1 5.436 -1.929 -3.273 0.00 0.00 +0.015 A ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 40 ATOM 40 C LIG 1 1.477 -1.481 1.121 0.00 0.00 -0.001 C ATOM 41 C LIG 1 1.542 -0.753 2.445 0.00 0.00 +0.004 C ATOM 42 C LIG 1 0.692 -1.987 2.311 0.00 0.00 +0.004 C ENDBRANCH 6 40 BRANCH 1 44 ATOM 43 C LIG 1 0.689 4.339 -0.562 0.00 0.00 +0.025 C ATOM 44 C LIG 1 0.427 3.431 0.636 0.00 0.00 +0.112 C ENDBRANCH 1 44 TORSDOF 7