REMARK Name = BDB037663 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.909 -1.794 1.102 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.918 -0.462 0.670 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.069 0.520 1.155 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -0.525 1.738 0.581 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -1.558 1.504 -0.247 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.969 0.188 2.191 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.415 -1.278 1.964 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -1.727 0.166 -0.246 0.00 0.00 -0.246 N ATOM 9 C LIG 1 0.177 -2.208 1.909 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.194 -3.311 2.463 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -0.036 3.111 0.786 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -0.966 4.046 1.215 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -2.349 3.832 1.525 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -2.986 5.182 1.733 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -1.919 6.223 1.492 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -3.461 4.281 0.626 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -0.582 5.442 1.469 0.00 0.00 +0.180 C ATOM 18 O LIG 1 1.135 3.426 0.585 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 0.120 5.573 2.764 0.00 0.00 +0.085 C ATOM 20 N LIG 1 0.647 5.684 3.793 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -2.643 -0.382 -1.238 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -4.091 0.023 -0.956 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -5.034 -0.638 -1.957 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -4.376 -1.024 -3.165 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -3.444 -0.045 -3.613 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -2.241 -0.016 -2.679 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 2.159 -1.496 0.717 0.00 0.00 -0.299 N ATOM 28 H LIG 1 1.765 -1.127 -0.139 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 3.271 -2.299 0.658 0.00 0.00 +0.245 C ATOM 30 O LIG 1 3.828 -2.798 1.625 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 3.831 -2.479 -0.703 0.00 0.00 +0.040 A ATOM 32 C LIG 1 3.090 -3.043 -1.766 0.00 0.00 -0.027 A ATOM 33 C LIG 1 1.699 -3.579 -1.540 0.00 0.00 +0.045 C ATOM 34 C LIG 1 3.680 -3.081 -3.054 0.00 0.00 +0.058 A ATOM 35 C LIG 1 5.003 -2.623 -3.222 0.00 0.00 +0.012 A ATOM 36 C LIG 1 5.733 -2.116 -2.149 0.00 0.00 +0.001 A ATOM 37 C LIG 1 5.147 -2.042 -0.891 0.00 0.00 +0.013 A BRANCH 34 38 ATOM 38 C LIG 1 2.938 -3.623 -4.260 0.00 0.00 +0.418 C ATOM 39 F LIG 1 2.781 -4.974 -4.215 0.00 0.00 -0.166 F ATOM 40 F LIG 1 1.685 -3.100 -4.383 0.00 0.00 -0.166 F ATOM 41 F LIG 1 3.558 -3.360 -5.444 0.00 0.00 -0.166 F ENDBRANCH 34 38 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 42 ATOM 42 C LIG 1 2.073 1.199 2.418 0.00 0.00 -0.001 C ATOM 43 C LIG 1 3.231 1.420 1.473 0.00 0.00 +0.004 C ATOM 44 C LIG 1 3.480 0.826 2.830 0.00 0.00 +0.004 C ENDBRANCH 6 42 BRANCH 1 46 ATOM 45 C LIG 1 -1.751 -3.833 -0.036 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -2.020 -2.737 0.985 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 8