REMARK Name = BDB041785 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.058 0.199 -1.081 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -4.423 -0.523 -1.195 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -5.302 -0.368 0.075 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -6.033 -1.302 0.429 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -5.327 0.880 0.727 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -4.344 1.807 0.368 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -4.226 3.159 0.685 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.943 3.580 0.475 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.396 2.618 -0.267 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -3.234 1.500 -0.388 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 0.440 -1.024 -0.101 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -0.625 -0.395 -0.764 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.958 -0.529 -0.321 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -2.197 -1.322 0.811 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -1.147 -1.972 1.464 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.161 -1.831 1.007 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 1.859 -0.856 -0.598 0.00 0.00 +0.142 C BRANCH 17 19 ATOM 18 C LIG 1 4.124 -0.889 0.250 0.00 0.00 +0.243 C ATOM 19 N LIG 1 2.816 -0.453 0.436 0.00 0.00 -0.296 N ATOM 20 C LIG 1 2.511 0.767 1.182 0.00 0.00 +0.132 C ATOM 21 O LIG 1 4.488 -1.576 -0.704 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 5.013 -1.012 2.510 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.136 -0.502 1.271 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 6.288 0.328 0.764 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 7.603 -0.060 1.308 0.00 0.00 -0.296 NA ATOM 26 C LIG 1 8.020 -1.371 0.753 0.00 0.00 +0.100 C ATOM 27 C LIG 1 9.550 -1.575 0.716 0.00 0.00 +0.100 C ATOM 28 N LIG 1 10.279 -0.553 -0.060 0.00 0.00 -0.293 NA ATOM 29 C LIG 1 9.524 0.708 -0.180 0.00 0.00 +0.100 C ATOM 30 C LIG 1 8.629 0.973 1.053 0.00 0.00 +0.100 C BRANCH 28 31 ATOM 31 C LIG 1 10.841 -1.122 -1.306 0.00 0.00 +0.108 C ATOM 32 C LIG 1 11.561 -0.079 -2.172 0.00 0.00 +0.181 C ATOM 33 O LIG 1 10.438 -0.013 -3.093 0.00 0.00 -0.377 OA ATOM 34 C LIG 1 9.861 -1.201 -2.484 0.00 0.00 +0.181 C ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 35 ATOM 35 C LIG 1 -5.228 4.128 0.969 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -6.562 3.924 0.591 0.00 0.00 +0.028 A ATOM 37 C LIG 1 -7.518 4.913 0.836 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -7.149 6.113 1.442 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -5.820 6.333 1.797 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -4.858 5.351 1.551 0.00 0.00 +0.028 A ENDBRANCH 7 35 BRANCH 2 41 ATOM 41 N LIG 1 -5.216 -0.002 -2.328 0.00 0.00 -0.297 N ATOM 42 H LIG 1 -5.247 1.007 -2.441 0.00 0.00 +0.150 HD ATOM 43 C LIG 1 -6.315 -0.586 -2.935 0.00 0.00 +0.282 C ATOM 44 O LIG 1 -7.035 0.154 -3.610 0.00 0.00 -0.267 OA BRANCH 43 45 ATOM 45 C LIG 1 -6.650 -2.050 -2.776 0.00 0.00 +0.216 A ATOM 46 N LIG 1 -7.944 -2.388 -2.933 0.00 0.00 -0.219 NA ATOM 47 C LIG 1 -8.262 -3.701 -2.803 0.00 0.00 +0.147 A ATOM 48 C LIG 1 -7.294 -4.658 -2.546 0.00 0.00 +0.052 A ATOM 49 C LIG 1 -5.997 -4.210 -2.436 0.00 0.00 +0.115 A ATOM 50 N LIG 1 -5.643 -2.919 -2.559 0.00 0.00 -0.232 NA BRANCH 47 51 ATOM 51 C LIG 1 -9.715 -4.124 -2.965 0.00 0.00 +0.434 C ATOM 52 F LIG 1 -9.958 -5.379 -2.479 0.00 0.00 -0.164 F ATOM 53 F LIG 1 -10.596 -3.309 -2.317 0.00 0.00 -0.164 F ATOM 54 F LIG 1 -10.113 -4.158 -4.269 0.00 0.00 -0.164 F ENDBRANCH 47 51 ENDBRANCH 43 45 ENDBRANCH 2 41 BRANCH 5 55 ATOM 55 C LIG 1 -6.119 0.964 1.960 0.00 0.00 +0.112 C ATOM 56 C LIG 1 -5.439 0.260 3.129 0.00 0.00 +0.025 C ENDBRANCH 5 55 TORSDOF 12