REMARK Name = BDB061674 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.759 0.528 0.194 0.00 0.00 +0.197 C ATOM 2 C LIG 1 -1.417 1.543 1.301 0.00 0.00 +0.237 C ATOM 3 O LIG 1 -2.115 1.627 2.317 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -0.335 2.362 1.188 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -0.322 3.067 1.920 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 0.458 2.683 -0.011 0.00 0.00 +0.169 C ATOM 7 C LIG 1 1.929 2.953 0.346 0.00 0.00 +0.101 C ATOM 8 S LIG 1 2.731 1.535 1.191 0.00 0.00 -0.154 S ATOM 9 C LIG 1 3.392 0.611 -0.237 0.00 0.00 +0.105 C ATOM 10 C LIG 1 3.094 -0.873 -0.117 0.00 0.00 -0.016 A ATOM 11 C LIG 1 1.965 -1.436 -0.758 0.00 0.00 +0.064 A ATOM 12 C LIG 1 1.638 -2.791 -0.622 0.00 0.00 +0.015 A ATOM 13 C LIG 1 2.423 -3.612 0.176 0.00 0.00 +0.001 A ATOM 14 C LIG 1 3.542 -3.083 0.818 0.00 0.00 +0.009 A ATOM 15 C LIG 1 1.127 -0.636 -1.672 0.00 0.00 +0.340 C ATOM 16 O LIG 1 1.606 -0.160 -2.693 0.00 0.00 -0.245 OA ATOM 17 O LIG 1 -0.166 -0.453 -1.331 0.00 0.00 -0.459 OA ATOM 18 C LIG 1 3.898 -1.724 0.683 0.00 0.00 -0.013 A ATOM 19 C LIG 1 -0.656 -0.533 0.034 0.00 0.00 +0.264 C ENDROOT BRANCH 18 20 ATOM 20 C LIG 1 5.109 -1.259 1.377 0.00 0.00 -0.017 A ATOM 21 C LIG 1 5.073 -0.922 2.737 0.00 0.00 +0.023 A ATOM 22 C LIG 1 6.234 -0.499 3.394 0.00 0.00 +0.059 A ATOM 23 C LIG 1 7.439 -0.380 2.692 0.00 0.00 +0.015 A ATOM 24 C LIG 1 7.487 -0.720 1.341 0.00 0.00 +0.001 A ATOM 25 C LIG 1 6.332 -1.165 0.692 0.00 0.00 +0.008 A BRANCH 22 26 ATOM 26 C LIG 1 6.148 -0.160 4.833 0.00 0.00 +0.337 C ATOM 27 O LIG 1 5.207 0.432 5.327 0.00 0.00 -0.245 OA BRANCH 26 28 ATOM 28 O LIG 1 7.200 -0.621 5.544 0.00 0.00 -0.477 OA ATOM 29 H LIG 1 7.788 -1.225 5.054 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 22 26 ENDBRANCH 18 20 BRANCH 6 30 ATOM 30 C LIG 1 -0.119 3.962 -0.657 0.00 0.00 +0.236 C ATOM 31 N LIG 1 0.096 4.166 -2.021 0.00 0.00 -0.306 N ATOM 32 C LIG 1 0.512 3.107 -2.933 0.00 0.00 +0.131 C ATOM 33 C LIG 1 -0.572 5.302 -2.638 0.00 0.00 +0.131 C ATOM 34 O LIG 1 -0.699 4.796 0.044 0.00 0.00 -0.274 OA ENDBRANCH 6 30 BRANCH 1 36 ATOM 35 C LIG 1 -3.795 -0.786 -0.352 0.00 0.00 +0.234 C ATOM 36 N LIG 1 -3.052 -0.063 0.555 0.00 0.00 -0.300 N ATOM 37 H LIG 1 -3.524 0.377 1.343 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 -3.335 -1.158 -1.429 0.00 0.00 -0.274 OA BRANCH 35 42 ATOM 39 C LIG 1 -7.465 -1.045 -2.900 0.00 0.00 +0.109 C ATOM 40 C LIG 1 -6.578 -0.572 -1.779 0.00 0.00 +0.213 C ATOM 41 N LIG 1 -6.097 -1.536 -0.926 0.00 0.00 -0.290 N ATOM 42 C LIG 1 -5.194 -1.180 0.164 0.00 0.00 +0.162 C ATOM 43 C LIG 1 -5.080 -2.455 1.009 0.00 0.00 +0.033 C ATOM 44 C LIG 1 -6.300 -3.278 0.609 0.00 0.00 +0.021 C ATOM 45 C LIG 1 -6.493 -2.928 -0.857 0.00 0.00 +0.108 C ATOM 46 O LIG 1 -6.315 0.621 -1.635 0.00 0.00 -0.276 OA ENDBRANCH 35 42 ENDBRANCH 1 36 TORSDOF 6