REMARK Name = BDB001420 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.285 -0.737 -1.213 0.00 0.00 -0.275 N ATOM 2 C LIG 1 -0.865 0.599 -1.673 0.00 0.00 +0.194 C ATOM 3 C LIG 1 0.266 1.076 -0.738 0.00 0.00 +0.245 C ATOM 4 O LIG 1 0.108 1.938 0.129 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 1.529 0.486 -0.955 0.00 0.00 -0.269 N ATOM 6 C LIG 1 1.775 -0.592 -1.873 0.00 0.00 +0.048 A ATOM 7 C LIG 1 0.853 -1.625 -2.153 0.00 0.00 +0.059 A ATOM 8 C LIG 1 1.174 -2.642 -3.076 0.00 0.00 +0.029 A ATOM 9 C LIG 1 2.394 -2.634 -3.741 0.00 0.00 +0.014 A ATOM 10 C LIG 1 3.310 -1.623 -3.490 0.00 0.00 +0.016 A ATOM 11 I LIG 1 2.847 -4.132 -5.103 0.00 0.00 -0.044 I ATOM 12 C LIG 1 3.001 -0.617 -2.566 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -0.435 -1.821 -1.441 0.00 0.00 +0.250 C ATOM 14 O LIG 1 -0.700 -2.967 -1.073 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 15 ATOM 15 C LIG 1 -1.973 1.572 -2.063 0.00 0.00 -0.018 A ATOM 16 C LIG 1 -2.322 2.718 -1.335 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -3.343 3.570 -1.775 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -4.028 3.289 -2.952 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.283 4.337 -3.486 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.703 2.162 -3.697 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.683 1.313 -3.257 0.00 0.00 +0.007 A ENDBRANCH 2 15 BRANCH 1 23 ATOM 22 C LIG 1 -3.781 -0.726 -0.802 0.00 0.00 +0.033 C ATOM 23 C LIG 1 -2.375 -0.945 -0.221 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 -2.096 -0.326 1.149 0.00 0.00 -0.007 A ATOM 25 C LIG 1 -1.162 -0.902 2.046 0.00 0.00 +0.031 A ATOM 26 C LIG 1 -0.902 -0.266 3.272 0.00 0.00 +0.043 A ATOM 27 C LIG 1 -1.604 0.873 3.652 0.00 0.00 +0.043 A ATOM 28 CL LIG 1 -1.274 1.618 5.167 0.00 0.00 -0.083 Cl ATOM 29 C LIG 1 -2.564 1.413 2.810 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -2.805 0.820 1.570 0.00 0.00 +0.009 A BRANCH 25 31 ATOM 31 N LIG 1 -0.321 -1.966 1.686 0.00 0.00 -0.358 N ATOM 32 H LIG 1 -0.655 -2.575 0.937 0.00 0.00 +0.142 HD ATOM 33 H LIG 1 0.035 -2.506 2.468 0.00 0.00 +0.142 HD ENDBRANCH 25 31 ENDBRANCH 23 24 ENDBRANCH 1 23 BRANCH 5 34 ATOM 34 C LIG 1 2.615 0.931 -0.066 0.00 0.00 +0.114 C BRANCH 34 35 ATOM 35 C LIG 1 2.583 0.179 1.267 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 3.692 0.649 2.211 0.00 0.00 +0.013 C BRANCH 36 37 ATOM 37 C LIG 1 3.647 -0.080 3.553 0.00 0.00 +0.120 C BRANCH 37 38 ATOM 38 C LIG 1 4.071 -1.520 3.438 0.00 0.00 +0.305 C ATOM 39 O LIG 1 4.784 -2.013 2.581 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 3.597 -2.272 4.451 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 3.962 -3.165 4.273 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 10