REMARK Name = BDB013540 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.929 2.253 -2.982 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -0.753 2.026 -2.073 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -0.894 1.904 -0.677 0.00 0.00 -0.028 A ATOM 4 C LIG 1 0.257 1.708 0.113 0.00 0.00 +0.009 A ATOM 5 C LIG 1 1.534 1.587 -0.454 0.00 0.00 -0.039 A ATOM 6 C LIG 1 1.653 1.704 -1.843 0.00 0.00 +0.004 A ATOM 7 C LIG 1 0.527 1.923 -2.639 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -2.237 1.974 0.029 0.00 0.00 +0.144 C BRANCH 8 9 ATOM 9 N LIG 1 -2.505 0.788 0.866 0.00 0.00 -0.172 NA ATOM 10 S LIG 1 -3.197 0.979 2.369 0.00 0.00 +0.033 S ATOM 11 O LIG 1 -2.971 -0.232 3.129 0.00 0.00 -0.158 OA ATOM 12 O LIG 1 -2.765 2.257 2.898 0.00 0.00 -0.158 OA ATOM 13 C LIG 1 -4.945 1.121 2.023 0.00 0.00 +0.190 C ATOM 14 C LIG 1 -5.390 0.497 0.714 0.00 0.00 +0.059 C ATOM 15 C LIG 1 -5.071 -0.971 0.624 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -3.755 -1.426 0.406 0.00 0.00 -0.028 A ATOM 17 C LIG 1 -3.524 -2.814 0.348 0.00 0.00 +0.005 A ATOM 18 C LIG 1 -4.562 -3.728 0.523 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -5.854 -3.273 0.751 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.107 -1.903 0.802 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -2.572 -0.506 0.157 0.00 0.00 +0.144 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 22 ATOM 22 C LIG 1 2.745 1.344 0.448 0.00 0.00 +0.060 C BRANCH 22 23 ATOM 23 C LIG 1 3.481 0.037 0.084 0.00 0.00 -0.034 A ATOM 24 C LIG 1 3.027 -1.220 0.590 0.00 0.00 -0.017 A ATOM 25 C LIG 1 1.840 -1.335 1.508 0.00 0.00 +0.046 C ATOM 26 C LIG 1 3.734 -2.380 0.197 0.00 0.00 +0.116 A ATOM 27 N LIG 1 3.523 -3.698 0.522 0.00 0.00 -0.129 NA ATOM 28 N LIG 1 4.443 -4.432 -0.089 0.00 0.00 -0.065 NA ATOM 29 N LIG 1 5.226 -3.592 -0.787 0.00 0.00 -0.247 N ATOM 30 C LIG 1 6.321 -4.127 -1.552 0.00 0.00 +0.175 C ATOM 31 C LIG 1 4.830 -2.289 -0.652 0.00 0.00 +0.089 A ATOM 32 C LIG 1 5.294 -1.080 -1.165 0.00 0.00 +0.030 A ATOM 33 C LIG 1 4.596 0.071 -0.783 0.00 0.00 +0.007 A ENDBRANCH 22 23 BRANCH 22 34 ATOM 34 C LIG 1 3.658 2.587 0.489 0.00 0.00 +0.133 C BRANCH 34 35 ATOM 35 C LIG 1 3.003 3.727 1.219 0.00 0.00 +0.306 C ATOM 36 O LIG 1 2.281 3.656 2.199 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 3.343 4.927 0.709 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 2.863 5.565 1.278 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 22 34 ENDBRANCH 5 22 TORSDOF 7