REMARK Name = BDB007262 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.818 -2.509 1.132 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -6.771 -1.125 1.344 0.00 0.00 +0.163 A ATOM 3 C LIG 1 -5.677 -0.376 0.902 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -4.645 -0.980 0.169 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -3.486 -0.153 -0.366 0.00 0.00 +0.143 C ATOM 6 N LIG 1 -2.263 -0.946 -0.633 0.00 0.00 -0.244 N ATOM 7 C LIG 1 -2.324 -2.289 -0.989 0.00 0.00 +0.226 C ATOM 8 C LIG 1 -3.683 -2.966 -0.990 0.00 0.00 +0.132 C ATOM 9 O LIG 1 -1.359 -2.989 -1.312 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -4.721 -2.344 -0.108 0.00 0.00 -0.030 A ATOM 11 C LIG 1 -5.802 -3.104 0.375 0.00 0.00 +0.053 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -3.894 0.693 -1.583 0.00 0.00 -0.022 A ATOM 13 C LIG 1 -4.509 0.137 -2.718 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -4.854 0.938 -3.811 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.584 2.304 -3.786 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.007 3.288 -5.133 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.977 2.877 -2.675 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.635 2.076 -1.581 0.00 0.00 +0.007 A ENDBRANCH 5 12 BRANCH 6 19 ATOM 19 C LIG 1 -1.028 -0.211 -0.574 0.00 0.00 +0.128 A ATOM 20 N LIG 1 -1.050 0.985 0.053 0.00 0.00 -0.238 NA ATOM 21 C LIG 1 0.100 1.715 0.122 0.00 0.00 +0.136 A ATOM 22 C LIG 1 1.336 1.379 -0.433 0.00 0.00 +0.048 A ATOM 23 C LIG 1 1.322 0.137 -1.061 0.00 0.00 +0.028 A ATOM 24 C LIG 1 0.161 -0.655 -1.132 0.00 0.00 +0.046 A BRANCH 22 25 ATOM 25 N LIG 1 2.482 2.177 -0.338 0.00 0.00 -0.332 N ATOM 26 C LIG 1 2.324 3.513 0.251 0.00 0.00 +0.129 C BRANCH 25 27 ATOM 27 C LIG 1 3.545 2.072 -1.356 0.00 0.00 +0.108 C BRANCH 27 28 ATOM 28 C LIG 1 4.877 1.492 -0.826 0.00 0.00 +0.006 C ATOM 29 C LIG 1 5.465 2.262 0.365 0.00 0.00 +0.006 C ATOM 30 C LIG 1 6.623 1.539 1.070 0.00 0.00 +0.019 C ATOM 31 C LIG 1 7.291 0.458 0.199 0.00 0.00 +0.057 C ATOM 32 C LIG 1 6.214 -0.577 -0.213 0.00 0.00 +0.019 C ATOM 33 C LIG 1 4.820 0.004 -0.487 0.00 0.00 +0.006 C BRANCH 31 34 ATOM 34 N LIG 1 8.445 -0.216 0.858 0.00 0.00 -0.290 NA ATOM 35 C LIG 1 9.446 0.767 1.363 0.00 0.00 +0.180 C ATOM 36 C LIG 1 10.749 0.143 1.885 0.00 0.00 +0.227 C ATOM 37 O LIG 1 11.466 0.714 2.705 0.00 0.00 -0.274 OA ATOM 38 N LIG 1 11.169 -1.035 1.325 0.00 0.00 -0.313 N ATOM 39 H LIG 1 11.991 -1.422 1.770 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 10.228 -1.921 0.689 0.00 0.00 +0.119 C ATOM 41 C LIG 1 9.121 -1.165 -0.053 0.00 0.00 +0.104 C ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 6 19 BRANCH 1 43 ATOM 42 C LIG 1 -7.769 -4.602 1.754 0.00 0.00 +0.277 C ATOM 43 O LIG 1 -7.879 -3.187 1.674 0.00 0.00 -0.491 OA ENDBRANCH 1 43 BRANCH 2 44 ATOM 44 O LIG 1 -7.730 -0.431 2.038 0.00 0.00 -0.486 OA BRANCH 44 45 ATOM 45 C LIG 1 -9.004 -0.394 1.371 0.00 0.00 +0.167 C ATOM 46 C LIG 1 -10.048 -0.065 2.434 0.00 0.00 +0.051 C ATOM 47 C LIG 1 -9.005 0.679 0.282 0.00 0.00 +0.051 C ENDBRANCH 44 45 ENDBRANCH 2 44 TORSDOF 9