REMARK Name = BDB011249 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.267 -0.324 0.498 0.00 0.00 +0.057 A ATOM 2 N LIG 1 1.179 -0.301 -0.378 0.00 0.00 -0.338 N ATOM 3 C LIG 1 0.060 -0.135 0.385 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.398 0.003 0.152 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -1.883 0.075 1.577 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -0.796 0.034 2.502 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -0.795 0.072 3.720 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.390 -0.101 1.702 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.774 -0.216 1.802 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.240 0.113 1.917 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.221 -0.087 1.013 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -5.570 -0.055 1.335 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -6.541 -0.290 0.277 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.027 0.178 2.635 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -7.215 0.193 2.945 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -4.950 0.418 3.645 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -5.417 0.755 5.269 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -3.659 0.383 3.284 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -1.744 1.238 -0.667 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -2.283 1.093 -1.958 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -2.593 2.214 -2.732 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.365 3.491 -2.225 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -2.745 4.869 -3.181 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -1.830 3.657 -0.951 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.518 2.537 -0.177 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 4.364 -1.645 0.063 0.00 0.00 +0.228 A ATOM 27 C LIG 1 3.672 -0.447 0.119 0.00 0.00 +0.078 A ATOM 28 C LIG 1 4.444 0.661 -0.151 0.00 0.00 +0.129 A ATOM 29 N LIG 1 5.750 0.610 -0.486 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 6.309 -0.602 -0.514 0.00 0.00 +0.216 A ATOM 31 N LIG 1 5.668 -1.746 -0.271 0.00 0.00 -0.179 NA BRANCH 30 32 ATOM 32 N LIG 1 7.639 -0.677 -0.865 0.00 0.00 -0.327 N ATOM 33 H LIG 1 7.907 0.141 -1.393 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 7.851 -1.582 -1.259 0.00 0.00 +0.145 HD ENDBRANCH 30 32 BRANCH 26 36 ATOM 35 C LIG 1 4.471 -3.967 0.398 0.00 0.00 +0.279 C ATOM 36 O LIG 1 3.654 -2.804 0.330 0.00 0.00 -0.479 OA ENDBRANCH 26 36 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 1.170 -0.414 -1.837 0.00 0.00 +0.081 C ATOM 38 C LIG 1 1.861 -1.666 -2.377 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.672 0.855 -2.523 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6