REMARK Name = BDB058397 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.195 0.494 -0.021 0.00 0.00 -0.302 N ATOM 2 H LIG 1 0.231 1.405 -0.172 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -1.555 0.300 -0.113 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -2.048 -0.817 0.075 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.691 -0.582 0.422 0.00 0.00 +0.169 C BRANCH 5 8 ATOM 6 N LIG 1 3.028 -0.913 1.127 0.00 0.00 -0.302 N ATOM 7 H LIG 1 2.855 -1.905 0.959 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 2.101 -0.012 0.647 0.00 0.00 +0.234 C ATOM 9 O LIG 1 2.355 1.178 0.461 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 4.441 -0.538 1.207 0.00 0.00 +0.160 C BRANCH 10 13 ATOM 11 N LIG 1 6.024 0.187 -0.515 0.00 0.00 -0.284 N ATOM 12 H LIG 1 6.219 0.897 0.183 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 5.031 -0.728 -0.214 0.00 0.00 +0.238 C ATOM 14 O LIG 1 4.623 -1.627 -0.947 0.00 0.00 -0.273 OA BRANCH 11 17 ATOM 15 C LIG 1 7.504 -0.475 -3.901 0.00 0.00 +0.122 A ATOM 16 C LIG 1 6.701 -0.626 -2.761 0.00 0.00 +0.069 A ATOM 17 C LIG 1 6.785 0.277 -1.700 0.00 0.00 +0.037 A ATOM 18 C LIG 1 7.687 1.344 -1.793 0.00 0.00 +0.023 A ATOM 19 C LIG 1 8.485 1.504 -2.927 0.00 0.00 +0.005 A ATOM 20 C LIG 1 8.394 0.595 -3.981 0.00 0.00 +0.046 A BRANCH 15 22 ATOM 21 C LIG 1 8.189 -1.402 -5.985 0.00 0.00 +0.277 C ATOM 22 O LIG 1 7.319 -1.433 -4.862 0.00 0.00 -0.495 OA ENDBRANCH 15 22 ENDBRANCH 11 17 ENDBRANCH 10 13 BRANCH 10 23 ATOM 23 C LIG 1 5.149 -1.429 2.241 0.00 0.00 +0.043 C BRANCH 23 24 ATOM 24 C LIG 1 6.299 -0.738 2.969 0.00 0.00 +0.123 C BRANCH 24 25 ATOM 25 C LIG 1 7.568 -0.736 2.170 0.00 0.00 +0.305 C ATOM 26 O LIG 1 8.285 -1.695 1.950 0.00 0.00 -0.251 OA BRANCH 25 27 ATOM 27 O LIG 1 7.859 0.476 1.659 0.00 0.00 -0.481 OA ATOM 28 H LIG 1 8.701 0.308 1.177 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 10 23 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 29 ATOM 29 C LIG 1 0.700 -1.740 -0.572 0.00 0.00 +0.152 C BRANCH 29 30 ATOM 30 C LIG 1 0.428 -2.982 0.218 0.00 0.00 +0.307 C ATOM 31 O LIG 1 1.323 -3.676 0.680 0.00 0.00 -0.251 OA BRANCH 30 32 ATOM 32 O LIG 1 -0.880 -3.199 0.467 0.00 0.00 -0.481 OA ATOM 33 H LIG 1 -1.478 -2.466 0.167 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 5 29 ENDBRANCH 1 5 BRANCH 3 34 ATOM 34 C LIG 1 -2.381 1.554 -0.466 0.00 0.00 +0.163 C BRANCH 34 35 ATOM 35 N LIG 1 -3.755 1.148 -0.749 0.00 0.00 -0.299 N ATOM 36 H LIG 1 -4.242 0.695 0.014 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -4.139 0.778 -2.015 0.00 0.00 +0.261 C ATOM 38 O LIG 1 -3.425 0.948 -2.998 0.00 0.00 -0.269 OA BRANCH 37 39 ATOM 39 C LIG 1 -5.445 0.164 -2.105 0.00 0.00 +0.103 A ATOM 40 N LIG 1 -5.935 -0.304 -3.306 0.00 0.00 -0.351 N ATOM 41 H LIG 1 -5.423 -0.250 -4.177 0.00 0.00 +0.166 HD ATOM 42 C LIG 1 -7.191 -0.842 -3.154 0.00 0.00 +0.047 A ATOM 43 C LIG 1 -7.526 -0.716 -1.807 0.00 0.00 +0.002 A ATOM 44 C LIG 1 -8.777 -1.191 -1.369 0.00 0.00 +0.030 A ATOM 45 C LIG 1 -9.641 -1.774 -2.300 0.00 0.00 +0.042 A ATOM 46 C LIG 1 -9.285 -1.890 -3.642 0.00 0.00 +0.022 A ATOM 47 CL LIG 1 -11.176 -2.359 -1.776 0.00 0.00 -0.084 Cl ATOM 48 C LIG 1 -8.046 -1.424 -4.096 0.00 0.00 +0.027 A ATOM 49 C LIG 1 -6.428 -0.083 -1.160 0.00 0.00 +0.041 A ENDBRANCH 37 39 ENDBRANCH 34 35 BRANCH 34 50 ATOM 50 C LIG 1 -2.312 2.622 0.640 0.00 0.00 +0.067 C BRANCH 50 51 ATOM 51 C LIG 1 -2.977 2.226 1.941 0.00 0.00 -0.045 A ATOM 52 C LIG 1 -4.330 2.528 2.164 0.00 0.00 +0.012 A ATOM 53 C LIG 1 -4.980 2.139 3.347 0.00 0.00 -0.018 A ATOM 54 C LIG 1 -4.254 1.434 4.332 0.00 0.00 -0.018 A ATOM 55 C LIG 1 -4.904 1.040 5.513 0.00 0.00 +0.008 A ATOM 56 C LIG 1 -6.252 1.338 5.719 0.00 0.00 +0.001 A ATOM 57 C LIG 1 -6.966 2.034 4.749 0.00 0.00 +0.001 A ATOM 58 C LIG 1 -2.900 1.143 4.110 0.00 0.00 +0.009 A ATOM 59 C LIG 1 -6.335 2.432 3.570 0.00 0.00 +0.008 A ATOM 60 C LIG 1 -2.267 1.535 2.927 0.00 0.00 +0.004 A ENDBRANCH 50 51 ENDBRANCH 34 50 ENDBRANCH 3 34 TORSDOF 18