REMARK Name = BDB056682 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.215 -1.605 1.311 0.00 0.00 +0.136 C ATOM 2 N LIG 1 -1.975 -1.416 1.931 0.00 0.00 -0.230 N ATOM 3 C LIG 1 -0.720 -1.620 1.376 0.00 0.00 +0.308 C ATOM 4 N LIG 1 0.329 -1.142 2.134 0.00 0.00 -0.299 N ATOM 5 H LIG 1 0.147 -0.273 2.614 0.00 0.00 +0.150 HD ATOM 6 O LIG 1 -0.526 -2.252 0.341 0.00 0.00 -0.252 OA ATOM 7 C LIG 1 -2.248 -1.114 3.323 0.00 0.00 +0.143 C ATOM 8 C LIG 1 -3.690 -1.655 3.479 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -4.253 -1.677 2.095 0.00 0.00 -0.258 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -2.050 0.365 3.651 0.00 0.00 -0.024 A ATOM 11 C LIG 1 -2.629 1.384 2.878 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.437 2.728 3.207 0.00 0.00 +0.020 A ATOM 13 C LIG 1 -1.665 3.067 4.314 0.00 0.00 +0.041 A ATOM 14 CL LIG 1 -1.427 4.722 4.718 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 -1.085 2.073 5.097 0.00 0.00 +0.020 A ATOM 16 C LIG 1 -1.278 0.728 4.769 0.00 0.00 +0.007 A ENDBRANCH 7 10 BRANCH 8 17 ATOM 17 C LIG 1 -4.570 -0.980 4.511 0.00 0.00 -0.021 A ATOM 18 C LIG 1 -4.334 -1.202 5.878 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -5.119 -0.572 6.847 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -6.148 0.282 6.457 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 -7.113 1.058 7.652 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -6.401 0.509 5.107 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -5.616 -0.122 4.139 0.00 0.00 +0.007 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 -2.873 -0.718 -1.017 0.00 0.00 +0.131 A ATOM 25 C LIG 1 -3.345 -1.711 -0.152 0.00 0.00 +0.057 A ATOM 26 C LIG 1 -4.000 -2.836 -0.658 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -4.157 -2.998 -2.037 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -3.680 -2.034 -2.938 0.00 0.00 -0.038 A ATOM 29 C LIG 1 -3.046 -0.891 -2.398 0.00 0.00 +0.050 A BRANCH 28 30 ATOM 30 C LIG 1 -3.839 -2.178 -4.464 0.00 0.00 -0.013 C ATOM 31 C LIG 1 -4.526 -3.492 -4.900 0.00 0.00 +0.015 C ATOM 32 C LIG 1 -4.693 -1.013 -5.008 0.00 0.00 +0.015 C ATOM 33 C LIG 1 -2.449 -2.148 -5.137 0.00 0.00 +0.015 C ENDBRANCH 28 30 BRANCH 24 34 ATOM 34 O LIG 1 -2.327 0.406 -0.451 0.00 0.00 -0.492 OA BRANCH 34 36 ATOM 35 C LIG 1 -0.730 2.169 -0.367 0.00 0.00 +0.048 C ATOM 36 C LIG 1 -1.403 1.138 -1.255 0.00 0.00 +0.226 C ENDBRANCH 34 36 ENDBRANCH 24 34 ENDBRANCH 1 25 BRANCH 4 37 ATOM 37 C LIG 1 1.703 -1.344 1.710 0.00 0.00 +0.106 C BRANCH 37 38 ATOM 38 C LIG 1 2.114 -0.367 0.609 0.00 0.00 +0.019 C BRANCH 38 39 ATOM 39 C LIG 1 3.590 -0.478 0.218 0.00 0.00 +0.002 C BRANCH 39 40 ATOM 40 C LIG 1 3.933 -1.793 -0.485 0.00 0.00 +0.001 C BRANCH 40 41 ATOM 41 C LIG 1 5.416 -1.940 -0.852 0.00 0.00 +0.009 C BRANCH 41 42 ATOM 42 C LIG 1 5.906 -0.950 -1.910 0.00 0.00 +0.096 C BRANCH 42 43 ATOM 43 C LIG 1 6.417 0.371 -1.349 0.00 0.00 +0.217 C ATOM 44 N LIG 1 6.672 1.277 -2.358 0.00 0.00 -0.284 N ATOM 45 H LIG 1 6.519 0.995 -3.323 0.00 0.00 +0.155 HD ATOM 46 O LIG 1 6.592 0.554 -0.150 0.00 0.00 -0.275 OA BRANCH 44 47 ATOM 47 C LIG 1 7.118 2.610 -2.247 0.00 0.00 +0.054 A ATOM 48 C LIG 1 7.332 3.291 -3.465 0.00 0.00 +0.046 A ATOM 49 C LIG 1 7.823 4.601 -3.447 0.00 0.00 +0.024 A ATOM 50 C LIG 1 8.024 5.257 -2.232 0.00 0.00 +0.002 A ATOM 51 C LIG 1 7.771 4.595 -1.032 0.00 0.00 +0.002 A ATOM 52 C LIG 1 7.325 3.271 -1.036 0.00 0.00 +0.025 A BRANCH 48 53 ATOM 53 N LIG 1 7.278 2.570 -4.690 0.00 0.00 -0.357 N ATOM 54 H LIG 1 7.155 3.205 -5.477 0.00 0.00 +0.142 HD ATOM 55 H LIG 1 8.162 2.076 -4.814 0.00 0.00 +0.142 HD ENDBRANCH 48 53 ENDBRANCH 44 47 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 15