REMARK Name = BDB026825 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.133 -1.327 -0.491 0.00 0.00 +0.156 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.156 -2.332 -1.007 0.00 0.00 -0.023 A ATOM 3 C LIG 1 -2.700 -2.181 -2.292 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -3.652 -3.084 -2.773 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -4.071 -4.147 -1.977 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -3.539 -4.312 -0.700 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -2.588 -3.412 -0.217 0.00 0.00 +0.005 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 -1.659 -0.637 0.796 0.00 0.00 +0.187 C ATOM 9 O LIG 1 -1.366 -1.076 1.914 0.00 0.00 -0.290 OA BRANCH 8 12 ATOM 10 C LIG 1 -4.314 -0.194 2.473 0.00 0.00 +0.064 C ATOM 11 C LIG 1 -3.730 0.660 1.404 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -2.572 0.502 0.652 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -2.479 1.639 -0.220 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.614 2.422 0.002 0.00 0.00 +0.047 A ATOM 15 C LIG 1 -3.869 3.612 -0.690 0.00 0.00 +0.026 A ATOM 16 C LIG 1 -2.929 4.032 -1.632 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -1.773 3.294 -1.862 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -1.534 2.105 -1.161 0.00 0.00 +0.011 A ATOM 19 N LIG 1 -4.350 1.808 0.986 0.00 0.00 -0.358 N ATOM 20 H LIG 1 -5.221 2.167 1.354 0.00 0.00 +0.166 HD ENDBRANCH 8 12 ENDBRANCH 1 8 BRANCH 1 21 ATOM 21 N LIG 1 0.169 -2.004 -0.237 0.00 0.00 -0.303 NA ATOM 22 H LIG 1 0.061 -2.533 0.633 0.00 0.00 +0.123 HD BRANCH 21 23 ATOM 23 C LIG 1 1.262 -1.040 -0.072 0.00 0.00 +0.086 C BRANCH 23 24 ATOM 24 C LIG 1 2.576 -1.772 0.228 0.00 0.00 +0.050 C BRANCH 24 25 ATOM 25 C LIG 1 3.720 -0.802 0.415 0.00 0.00 -0.046 A ATOM 26 C LIG 1 4.499 -0.406 -0.682 0.00 0.00 +0.005 A ATOM 27 C LIG 1 5.546 0.501 -0.513 0.00 0.00 +0.029 A ATOM 28 C LIG 1 5.807 1.023 0.756 0.00 0.00 +0.105 A ATOM 29 C LIG 1 5.045 0.633 1.860 0.00 0.00 +0.029 A ATOM 30 C LIG 1 3.999 -0.274 1.685 0.00 0.00 +0.005 A BRANCH 28 31 ATOM 31 S LIG 1 7.140 2.171 0.968 0.00 0.00 +0.056 S ATOM 32 O LIG 1 8.112 1.948 -0.076 0.00 0.00 -0.153 OA ATOM 33 O LIG 1 7.496 2.213 2.367 0.00 0.00 -0.153 OA BRANCH 31 34 ATOM 34 N LIG 1 6.370 3.637 0.653 0.00 0.00 -0.204 NA ATOM 35 H LIG 1 6.380 4.201 1.504 0.00 0.00 +0.144 HD ATOM 36 H LIG 1 5.427 3.522 0.283 0.00 0.00 +0.144 HD ENDBRANCH 31 34 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 9