REMARK Name = BDB036522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.752 -1.606 -0.270 0.00 0.00 +0.142 A ATOM 2 C LIG 1 2.498 -0.444 0.064 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.375 0.710 -0.724 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.499 0.648 -1.806 0.00 0.00 +0.171 A ATOM 5 C LIG 1 0.745 -0.458 -2.153 0.00 0.00 +0.068 A ATOM 6 C LIG 1 0.004 -0.012 -3.282 0.00 0.00 +0.188 A ATOM 7 N LIG 1 0.340 1.236 -3.625 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 1.255 1.657 -2.680 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 0.888 -1.624 -1.378 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 1.274 -3.891 0.254 0.00 0.00 +0.277 C ATOM 11 O LIG 1 1.942 -2.676 0.578 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 3.382 -0.521 1.173 0.00 0.00 -0.297 N ATOM 13 H LIG 1 3.093 -1.271 1.804 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 4.435 0.256 1.508 0.00 0.00 +0.119 A ATOM 15 N LIG 1 5.199 0.946 0.607 0.00 0.00 -0.264 N ATOM 16 H LIG 1 5.103 0.961 -0.400 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 6.207 1.641 1.164 0.00 0.00 -0.178 NA ATOM 18 C LIG 1 6.121 1.336 2.465 0.00 0.00 +0.062 A ATOM 19 C LIG 1 7.095 1.900 3.429 0.00 0.00 +0.067 C ATOM 20 C LIG 1 5.044 0.457 2.725 0.00 0.00 +0.068 A ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 21 ATOM 21 N LIG 1 -0.964 -0.663 -4.041 0.00 0.00 -0.196 N ATOM 22 H LIG 1 -1.337 -0.082 -4.792 0.00 0.00 +0.175 HD BRANCH 21 23 ATOM 23 S LIG 1 -2.203 -1.575 -3.367 0.00 0.00 +0.077 S ATOM 24 O LIG 1 -3.298 -1.579 -4.314 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 -1.633 -2.829 -2.913 0.00 0.00 -0.150 OA BRANCH 23 26 ATOM 26 C LIG 1 -2.725 -0.656 -1.938 0.00 0.00 +0.150 A ATOM 27 C LIG 1 -3.126 0.679 -2.059 0.00 0.00 +0.147 A ATOM 28 C LIG 1 -3.496 1.367 -0.899 0.00 0.00 +0.051 A ATOM 29 C LIG 1 -3.470 0.742 0.363 0.00 0.00 -0.041 A ATOM 30 C LIG 1 -3.841 1.550 1.585 0.00 0.00 +0.035 C ATOM 31 C LIG 1 -4.132 0.691 2.813 0.00 0.00 +0.005 C ATOM 32 C LIG 1 -3.048 -0.362 2.995 0.00 0.00 +0.005 C ATOM 33 C LIG 1 -3.021 -1.311 1.799 0.00 0.00 +0.035 C ATOM 34 C LIG 1 -3.048 -0.593 0.471 0.00 0.00 -0.042 A ATOM 35 C LIG 1 -2.696 -1.292 -0.688 0.00 0.00 +0.036 A BRANCH 27 36 ATOM 36 O LIG 1 -3.116 1.226 -3.312 0.00 0.00 -0.493 OA ATOM 37 C LIG 1 -3.420 2.611 -3.435 0.00 0.00 +0.277 C ENDBRANCH 27 36 ENDBRANCH 23 26 ENDBRANCH 21 23 ENDBRANCH 6 21 TORSDOF 7