REMARK Name = BDB026603 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.424 -2.342 0.845 0.00 0.00 +0.074 A ATOM 2 C LIG 1 1.099 -3.346 -0.093 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -0.166 -3.284 -0.728 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.511 -4.273 -1.679 0.00 0.00 +0.012 A ATOM 5 C LIG 1 0.366 -5.309 -1.996 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.604 -5.378 -1.373 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.019 -2.221 -0.370 0.00 0.00 +0.149 A ATOM 8 N LIG 1 -0.732 -1.279 0.546 0.00 0.00 -0.236 NA ATOM 9 C LIG 1 1.967 -4.410 -0.434 0.00 0.00 +0.010 A ATOM 10 C LIG 1 0.483 -1.356 1.122 0.00 0.00 +0.138 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 2.691 -2.261 1.505 0.00 0.00 -0.214 N ATOM 12 H LIG 1 3.022 -3.096 1.988 0.00 0.00 +0.174 HD BRANCH 11 13 ATOM 13 S LIG 1 3.958 -1.480 0.698 0.00 0.00 +0.072 S ATOM 14 O LIG 1 4.015 -1.962 -0.664 0.00 0.00 -0.150 OA ATOM 15 O LIG 1 5.108 -1.581 1.571 0.00 0.00 -0.150 OA BRANCH 13 19 ATOM 16 C LIG 1 2.654 2.896 0.639 0.00 0.00 +0.120 A ATOM 17 C LIG 1 3.058 2.294 1.837 0.00 0.00 +0.047 A ATOM 18 C LIG 1 3.468 0.959 1.863 0.00 0.00 +0.032 A ATOM 19 C LIG 1 3.448 0.219 0.680 0.00 0.00 +0.109 A ATOM 20 C LIG 1 3.043 0.806 -0.522 0.00 0.00 +0.032 A ATOM 21 C LIG 1 2.646 2.147 -0.539 0.00 0.00 +0.047 A BRANCH 16 23 ATOM 22 C LIG 1 2.201 4.949 -0.461 0.00 0.00 +0.277 C ATOM 23 O LIG 1 2.272 4.205 0.751 0.00 0.00 -0.495 OA ENDBRANCH 16 23 ENDBRANCH 13 19 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 7 24 ATOM 24 N LIG 1 -2.319 -2.097 -0.933 0.00 0.00 -0.175 N BRANCH 24 25 ATOM 25 S LIG 1 -2.506 -0.872 -2.074 0.00 0.00 +0.076 S ATOM 26 O LIG 1 -1.327 -0.841 -2.919 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -3.814 -1.042 -2.680 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.542 0.664 -1.174 0.00 0.00 +0.109 A ATOM 29 C LIG 1 -1.348 1.337 -0.903 0.00 0.00 +0.032 A ATOM 30 C LIG 1 -1.371 2.556 -0.217 0.00 0.00 +0.047 A ATOM 31 C LIG 1 -2.587 3.123 0.164 0.00 0.00 +0.120 A ATOM 32 C LIG 1 -3.780 2.471 -0.161 0.00 0.00 +0.047 A ATOM 33 C LIG 1 -3.765 1.248 -0.837 0.00 0.00 +0.032 A BRANCH 31 34 ATOM 34 O LIG 1 -2.743 4.300 0.844 0.00 0.00 -0.495 OA ATOM 35 C LIG 1 -1.555 4.967 1.254 0.00 0.00 +0.277 C ENDBRANCH 31 34 ENDBRANCH 25 28 ENDBRANCH 24 25 BRANCH 24 36 ATOM 36 C LIG 1 -3.462 -2.469 -0.085 0.00 0.00 +0.253 C BRANCH 36 37 ATOM 37 C LIG 1 -3.458 -1.966 1.333 0.00 0.00 +0.324 C ATOM 38 O LIG 1 -3.016 -2.557 2.308 0.00 0.00 -0.249 OA BRANCH 37 39 ATOM 39 O LIG 1 -4.007 -0.745 1.468 0.00 0.00 -0.479 OA ATOM 40 H LIG 1 -3.850 -0.507 2.406 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 24 36 ENDBRANCH 7 24 TORSDOF 11