REMARK Name = BDB010602 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.585 0.361 -0.617 0.00 0.00 -0.308 N ATOM 2 C LIG 1 0.625 1.704 -0.306 0.00 0.00 +0.115 A ATOM 3 C LIG 1 1.777 1.830 0.458 0.00 0.00 +0.184 A ATOM 4 N LIG 1 2.187 2.972 1.031 0.00 0.00 -0.202 NA ATOM 5 C LIG 1 1.366 4.000 0.799 0.00 0.00 +0.220 A ATOM 6 N LIG 1 0.234 3.986 0.061 0.00 0.00 -0.221 NA ATOM 7 N LIG 1 2.452 0.654 0.553 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 -0.154 2.833 -0.527 0.00 0.00 +0.102 A ATOM 9 C LIG 1 1.754 -0.211 -0.141 0.00 0.00 +0.201 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 2.044 -1.527 -0.339 0.00 0.00 -0.293 N ATOM 11 C LIG 1 2.899 -2.143 0.701 0.00 0.00 +0.105 C ATOM 12 C LIG 1 3.321 -3.546 0.239 0.00 0.00 +0.139 C ATOM 13 C LIG 1 3.901 -4.149 1.506 0.00 0.00 +0.033 C ATOM 14 C LIG 1 3.008 -3.599 2.625 0.00 0.00 +0.004 C ATOM 15 O LIG 1 4.239 -3.509 -0.851 0.00 0.00 -0.373 OA ATOM 16 C LIG 1 3.986 -2.381 -1.715 0.00 0.00 +0.179 C ATOM 17 C LIG 1 2.187 -2.455 2.009 0.00 0.00 +0.025 C ATOM 18 C LIG 1 2.517 -1.892 -1.710 0.00 0.00 +0.136 C ENDBRANCH 9 10 BRANCH 5 19 ATOM 19 C LIG 1 1.730 5.296 1.407 0.00 0.00 +0.287 A ATOM 20 O LIG 1 2.874 5.310 2.140 0.00 0.00 -0.385 OA ATOM 21 C LIG 1 2.970 6.593 2.575 0.00 0.00 +0.436 A ATOM 22 O LIG 1 3.858 7.048 3.272 0.00 0.00 -0.221 OA ATOM 23 N LIG 1 1.882 7.253 2.075 0.00 0.00 -0.208 N ATOM 24 H LIG 1 1.669 8.230 2.223 0.00 0.00 +0.195 HD ATOM 25 N LIG 1 1.095 6.430 1.334 0.00 0.00 -0.127 NA ENDBRANCH 5 19 BRANCH 8 26 ATOM 26 C LIG 1 -1.343 2.908 -1.357 0.00 0.00 +0.022 A ATOM 27 C LIG 1 -1.283 2.776 -2.751 0.00 0.00 +0.033 A ATOM 28 C LIG 1 -2.450 2.859 -3.506 0.00 0.00 +0.060 A ATOM 29 CL LIG 1 -2.398 2.675 -5.210 0.00 0.00 -0.082 Cl ATOM 30 C LIG 1 -3.650 3.081 -2.849 0.00 0.00 +0.130 A ATOM 31 N LIG 1 -3.751 3.230 -1.508 0.00 0.00 -0.261 NA ATOM 32 C LIG 1 -2.597 3.160 -0.800 0.00 0.00 +0.120 A ENDBRANCH 8 26 BRANCH 1 33 ATOM 33 C LIG 1 -0.498 -0.381 -1.242 0.00 0.00 +0.128 C BRANCH 33 38 ATOM 34 C LIG 1 -5.095 -2.101 1.312 0.00 0.00 +0.007 C ATOM 35 C LIG 1 -4.293 -1.706 0.071 0.00 0.00 -0.014 C ATOM 36 C LIG 1 -3.309 -2.828 -0.304 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -2.135 -2.286 -1.109 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -1.289 -1.295 -0.282 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -2.148 -0.506 0.728 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -3.592 -0.348 0.261 0.00 0.00 +0.003 C ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 5