REMARK Name = BDB031891 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.187 -2.099 -1.762 0.00 0.00 -0.041 A ATOM 2 C LIG 1 2.031 -2.750 -1.289 0.00 0.00 +0.031 A ATOM 3 C LIG 1 0.844 -2.015 -1.180 0.00 0.00 +0.068 A ATOM 4 C LIG 1 0.742 -0.676 -1.528 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -0.621 -0.323 -1.268 0.00 0.00 +0.152 A ATOM 6 N LIG 1 -1.299 -1.367 -0.778 0.00 0.00 -0.158 NA ATOM 7 C LIG 1 1.886 -0.024 -2.023 0.00 0.00 +0.014 A ATOM 8 N LIG 1 -0.406 -2.366 -0.757 0.00 0.00 -0.275 N ATOM 9 H LIG 1 -0.714 -3.275 -0.434 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 3.084 -0.747 -2.136 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 5.354 0.177 1.702 0.00 0.00 +0.120 A ATOM 12 C LIG 1 4.951 -0.886 0.880 0.00 0.00 +0.052 A ATOM 13 C LIG 1 5.821 -1.370 -0.086 0.00 0.00 -0.007 A ATOM 14 C LIG 1 5.727 -2.470 -1.105 0.00 0.00 +0.081 C ATOM 15 C LIG 1 4.497 -2.838 -1.910 0.00 0.00 +0.040 C ATOM 16 C LIG 1 7.081 -2.462 -1.778 0.00 0.00 +0.228 C ATOM 17 N LIG 1 7.816 -1.442 -1.200 0.00 0.00 -0.284 N ATOM 18 H LIG 1 8.763 -1.232 -1.473 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 7.434 -3.223 -2.663 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 5.004 -3.754 -0.814 0.00 0.00 +0.031 C ATOM 21 C LIG 1 7.093 -0.791 -0.199 0.00 0.00 +0.038 A ATOM 22 C LIG 1 7.524 0.253 0.592 0.00 0.00 +0.027 A ATOM 23 C LIG 1 6.635 0.741 1.554 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 4.746 1.659 3.464 0.00 0.00 +0.277 C ATOM 25 O LIG 1 4.410 0.572 2.613 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -1.085 0.929 -1.492 0.00 0.00 -0.295 N ATOM 27 H LIG 1 -0.422 1.647 -1.772 0.00 0.00 +0.154 HD BRANCH 26 28 ATOM 28 C LIG 1 -2.376 1.502 -1.374 0.00 0.00 +0.076 A ATOM 29 C LIG 1 -2.494 2.911 -1.491 0.00 0.00 +0.141 A ATOM 30 C LIG 1 -3.740 3.532 -1.345 0.00 0.00 +0.049 A ATOM 31 C LIG 1 -4.875 2.767 -1.073 0.00 0.00 +0.030 A ATOM 32 C LIG 1 -4.759 1.382 -0.949 0.00 0.00 +0.090 A ATOM 33 C LIG 1 -3.526 0.748 -1.122 0.00 0.00 +0.054 A BRANCH 32 34 ATOM 34 S LIG 1 -6.208 0.406 -0.618 0.00 0.00 -0.000 S ATOM 35 O LIG 1 -5.994 -0.918 -1.169 0.00 0.00 -0.169 OA ATOM 36 O LIG 1 -7.347 1.199 -1.048 0.00 0.00 -0.169 OA BRANCH 34 37 ATOM 37 C LIG 1 -6.270 0.284 1.167 0.00 0.00 +0.140 C ATOM 38 C LIG 1 -5.106 -0.510 1.750 0.00 0.00 +0.054 C ATOM 39 C LIG 1 -5.203 -0.581 3.272 0.00 0.00 +0.161 C ATOM 40 O LIG 1 -6.534 -0.396 3.755 0.00 0.00 -0.380 OA ATOM 41 C LIG 1 -7.501 -1.048 2.941 0.00 0.00 +0.161 C ATOM 42 C LIG 1 -7.609 -0.331 1.603 0.00 0.00 +0.054 C ENDBRANCH 34 37 ENDBRANCH 32 34 BRANCH 29 43 ATOM 43 O LIG 1 -1.313 3.571 -1.751 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -1.381 4.983 -1.906 0.00 0.00 +0.277 C ENDBRANCH 29 43 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 7