REMARK Name = BDB061280 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -4.733 4.061 -1.202 0.00 0.00 -0.287 OA ATOM 2 C LIG 1 -4.066 3.057 -0.972 0.00 0.00 +0.197 A ATOM 3 C LIG 1 -2.822 2.781 -1.702 0.00 0.00 +0.106 A ATOM 4 C LIG 1 -2.105 1.621 -1.389 0.00 0.00 +0.151 A ATOM 5 C LIG 1 -0.903 1.317 -2.056 0.00 0.00 +0.051 A ATOM 6 C LIG 1 -0.471 2.204 -3.057 0.00 0.00 +0.128 A ATOM 7 C LIG 1 -1.186 3.357 -3.377 0.00 0.00 +0.092 A ATOM 8 O LIG 1 -2.542 0.736 -0.429 0.00 0.00 -0.454 OA ATOM 9 C LIG 1 -3.720 0.999 0.248 0.00 0.00 +0.139 A ATOM 10 C LIG 1 -2.360 3.647 -2.696 0.00 0.00 +0.135 A ATOM 11 C LIG 1 -4.481 2.082 0.044 0.00 0.00 +0.098 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.072 -0.018 1.257 0.00 0.00 +0.018 A ATOM 13 C LIG 1 -3.079 -0.542 2.099 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -3.392 -1.514 3.051 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -4.697 -1.973 3.164 0.00 0.00 +0.117 A ATOM 16 C LIG 1 -5.699 -1.477 2.338 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -5.385 -0.503 1.384 0.00 0.00 +0.015 A BRANCH 15 18 ATOM 18 O LIG 1 -4.957 -2.922 4.107 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 -5.902 -3.145 4.075 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 9 12 BRANCH 6 20 ATOM 20 O LIG 1 0.679 1.986 -3.765 0.00 0.00 -0.506 OA ATOM 21 H LIG 1 1.170 1.273 -3.300 0.00 0.00 +0.292 HD ENDBRANCH 6 20 BRANCH 10 22 ATOM 22 O LIG 1 -3.015 4.796 -3.050 0.00 0.00 -0.506 OA ATOM 23 H LIG 1 -3.823 4.876 -2.495 0.00 0.00 +0.292 HD ENDBRANCH 10 22 BRANCH 5 24 ATOM 24 C LIG 1 -0.170 0.020 -1.757 0.00 0.00 +0.127 C BRANCH 24 25 ATOM 25 N LIG 1 1.302 0.129 -1.877 0.00 0.00 -0.295 NA ATOM 26 C LIG 1 1.894 0.869 -0.730 0.00 0.00 +0.103 C ATOM 27 C LIG 1 2.441 0.003 0.430 0.00 0.00 +0.120 C ATOM 28 N LIG 1 3.429 -0.974 -0.054 0.00 0.00 -0.327 N ATOM 29 C LIG 1 3.352 -1.336 -1.478 0.00 0.00 +0.120 C ATOM 30 C LIG 1 1.893 -1.231 -1.977 0.00 0.00 +0.103 C BRANCH 28 31 ATOM 31 C LIG 1 4.452 -1.429 0.762 0.00 0.00 +0.030 A ATOM 32 C LIG 1 5.643 -1.959 0.237 0.00 0.00 +0.024 A ATOM 33 C LIG 1 6.677 -2.423 1.061 0.00 0.00 +0.022 A ATOM 34 C LIG 1 6.537 -2.370 2.441 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 7.800 -2.939 3.458 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 5.373 -1.857 2.998 0.00 0.00 +0.022 A ATOM 37 C LIG 1 4.347 -1.394 2.163 0.00 0.00 +0.024 A ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 5 24 TORSDOF 7