REMARK Name = BDB061649 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.494 0.906 0.241 0.00 0.00 +0.169 C ATOM 2 N LIG 1 -2.402 1.011 -1.229 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -2.852 1.855 -1.582 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -1.285 0.752 -1.972 0.00 0.00 +0.237 C ATOM 5 O LIG 1 -1.067 1.442 -2.973 0.00 0.00 -0.274 OA ATOM 6 C LIG 1 -0.344 -0.406 -1.596 0.00 0.00 +0.197 C ATOM 7 C LIG 1 -0.486 -1.497 -2.665 0.00 0.00 +0.264 C ATOM 8 O LIG 1 -1.757 -2.166 -2.571 0.00 0.00 -0.459 OA ATOM 9 C LIG 1 -1.799 -3.234 -1.740 0.00 0.00 +0.340 C ATOM 10 O LIG 1 -0.875 -3.680 -1.084 0.00 0.00 -0.245 OA ATOM 11 C LIG 1 -3.136 -3.864 -1.831 0.00 0.00 +0.063 A ATOM 12 C LIG 1 -4.340 -3.165 -1.601 0.00 0.00 -0.024 A ATOM 13 C LIG 1 -5.550 -3.875 -1.712 0.00 0.00 +0.005 A ATOM 14 C LIG 1 -5.561 -5.233 -2.038 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -4.365 -5.913 -2.247 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -4.383 -1.714 -1.183 0.00 0.00 +0.105 C ATOM 17 S LIG 1 -3.868 -1.522 0.554 0.00 0.00 -0.154 S ATOM 18 C LIG 1 -3.154 -5.233 -2.138 0.00 0.00 +0.015 A ATOM 19 C LIG 1 -3.836 0.303 0.680 0.00 0.00 +0.101 C ENDROOT BRANCH 1 22 ATOM 20 C LIG 1 -1.454 1.527 2.965 0.00 0.00 +0.131 C ATOM 21 N LIG 1 -2.094 2.541 2.137 0.00 0.00 -0.306 N ATOM 22 C LIG 1 -2.423 2.350 0.797 0.00 0.00 +0.236 C ATOM 23 O LIG 1 -2.739 3.294 0.061 0.00 0.00 -0.274 OA ATOM 24 C LIG 1 -1.958 3.910 2.610 0.00 0.00 +0.131 C ENDBRANCH 1 22 BRANCH 6 25 ATOM 25 N LIG 1 1.003 0.175 -1.606 0.00 0.00 -0.300 N ATOM 26 H LIG 1 1.309 0.532 -2.503 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 1.464 0.849 -0.489 0.00 0.00 +0.234 C ATOM 28 O LIG 1 0.815 0.902 0.555 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 2.765 1.655 -0.714 0.00 0.00 +0.162 C ATOM 30 N LIG 1 3.524 2.037 0.480 0.00 0.00 -0.290 N ATOM 31 C LIG 1 3.743 1.034 1.438 0.00 0.00 +0.217 C ATOM 32 O LIG 1 3.599 -0.164 1.211 0.00 0.00 -0.276 OA ATOM 33 C LIG 1 4.743 2.653 -0.018 0.00 0.00 +0.108 C ATOM 34 C LIG 1 5.082 1.879 -1.300 0.00 0.00 +0.021 C ATOM 35 C LIG 1 3.821 1.078 -1.647 0.00 0.00 +0.033 C BRANCH 31 36 ATOM 36 C LIG 1 4.122 1.580 2.805 0.00 0.00 +0.107 C BRANCH 36 37 ATOM 37 C LIG 1 4.445 0.464 3.792 0.00 0.00 +0.129 C BRANCH 37 38 ATOM 38 C LIG 1 5.683 -0.322 3.448 0.00 0.00 +0.305 C ATOM 39 O LIG 1 5.986 -1.404 3.926 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 6.528 0.295 2.601 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 7.242 -0.369 2.488 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 27 29 ENDBRANCH 6 25 TORSDOF 7