REMARK Name = BDB041372 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.460 -1.727 0.537 0.00 0.00 -0.038 A ATOM 2 C LIG 1 1.135 -3.049 0.213 0.00 0.00 +0.013 A ATOM 3 C LIG 1 0.171 -3.355 -0.782 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.471 -2.302 -1.441 0.00 0.00 +0.024 A ATOM 5 S LIG 1 -1.602 -2.913 -2.603 0.00 0.00 -0.096 S ATOM 6 C LIG 1 -1.241 -4.533 -2.233 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -0.181 -0.948 -1.144 0.00 0.00 -0.019 A ATOM 8 C LIG 1 -0.286 -4.633 -1.252 0.00 0.00 +0.016 A ATOM 9 C LIG 1 0.792 -0.703 -0.150 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.470 -1.339 1.623 0.00 0.00 +0.061 C BRANCH 10 21 ATOM 11 C LIG 1 3.416 1.169 3.077 0.00 0.00 +0.046 C ATOM 12 C LIG 1 4.062 0.689 1.810 0.00 0.00 -0.014 A ATOM 13 C LIG 1 5.139 1.389 1.233 0.00 0.00 +0.135 A ATOM 14 N LIG 1 5.804 2.527 1.618 0.00 0.00 -0.128 NA ATOM 15 N LIG 1 6.754 2.778 0.721 0.00 0.00 -0.063 NA ATOM 16 N LIG 1 6.686 1.810 -0.216 0.00 0.00 -0.230 N ATOM 17 C LIG 1 7.595 1.813 -1.327 0.00 0.00 +0.176 C ATOM 18 C LIG 1 5.693 0.916 0.054 0.00 0.00 +0.179 A ATOM 19 N LIG 1 5.330 -0.169 -0.652 0.00 0.00 -0.234 NA ATOM 20 C LIG 1 4.290 -0.824 -0.078 0.00 0.00 +0.117 A ATOM 21 C LIG 1 3.625 -0.469 1.111 0.00 0.00 -0.016 A ENDBRANCH 10 21 BRANCH 10 22 ATOM 22 C LIG 1 2.960 -2.442 2.584 0.00 0.00 +0.133 C BRANCH 22 23 ATOM 23 C LIG 1 4.039 -3.344 2.045 0.00 0.00 +0.306 C ATOM 24 O LIG 1 4.127 -3.809 0.923 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 4.951 -3.664 2.985 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 5.587 -4.247 2.519 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 -0.860 0.224 -1.826 0.00 0.00 +0.121 C BRANCH 27 28 ATOM 28 N LIG 1 -2.236 0.439 -1.361 0.00 0.00 -0.289 NA ATOM 29 C LIG 1 -3.011 1.184 -2.370 0.00 0.00 +0.130 C ATOM 30 C LIG 1 -4.348 1.790 -1.883 0.00 0.00 +0.191 C ATOM 31 O LIG 1 -5.138 0.809 -1.203 0.00 0.00 -0.485 OA ATOM 32 C LIG 1 -4.843 0.669 0.125 0.00 0.00 +0.144 A ATOM 33 C LIG 1 -3.588 0.796 0.729 0.00 0.00 +0.100 A ATOM 34 N LIG 1 -3.429 0.685 2.080 0.00 0.00 -0.213 NA ATOM 35 C LIG 1 -4.507 0.380 2.819 0.00 0.00 +0.213 A ATOM 36 C LIG 1 -5.771 0.186 2.300 0.00 0.00 +0.070 A ATOM 37 C LIG 1 -5.935 0.334 0.927 0.00 0.00 +0.053 A ATOM 38 C LIG 1 -2.305 1.071 -0.036 0.00 0.00 +0.144 C BRANCH 30 39 ATOM 39 C LIG 1 -5.162 2.271 -3.063 0.00 0.00 +0.031 C ATOM 40 C LIG 1 -4.946 3.646 -3.644 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -6.205 3.345 -2.879 0.00 0.00 +0.007 C ENDBRANCH 30 39 BRANCH 35 42 ATOM 42 O LIG 1 -4.269 0.271 4.157 0.00 0.00 -0.492 OA ATOM 43 H LIG 1 -5.096 0.008 4.584 0.00 0.00 +0.294 HD ENDBRANCH 35 42 ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 9