REMARK Name = BDB036530 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.892 2.160 0.843 0.00 0.00 +0.142 A ATOM 2 C LIG 1 1.670 1.161 0.195 0.00 0.00 +0.078 A ATOM 3 C LIG 1 1.136 -0.122 0.006 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -0.156 -0.344 0.474 0.00 0.00 +0.171 A ATOM 5 C LIG 1 -0.936 0.603 1.107 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -2.148 -0.084 1.384 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -2.100 -1.347 0.952 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 -0.851 -1.508 0.379 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 -0.411 1.894 1.300 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 0.861 4.380 1.736 0.00 0.00 +0.277 C ATOM 11 O LIG 1 1.514 3.385 0.959 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 2.987 1.500 -0.199 0.00 0.00 -0.295 N ATOM 13 H LIG 1 3.088 2.510 -0.277 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 4.079 0.797 -0.559 0.00 0.00 +0.145 A ATOM 15 N LIG 1 5.107 1.370 -1.210 0.00 0.00 -0.156 NA ATOM 16 N LIG 1 5.958 0.366 -1.352 0.00 0.00 -0.266 N ATOM 17 C LIG 1 7.271 0.358 -1.962 0.00 0.00 +0.144 C ATOM 18 C LIG 1 7.859 -0.946 -1.387 0.00 0.00 +0.032 C ATOM 19 C LIG 1 6.636 -1.829 -0.979 0.00 0.00 +0.036 C ATOM 20 C LIG 1 6.906 -2.657 0.264 0.00 0.00 +0.014 C ATOM 21 C LIG 1 5.585 -0.807 -0.794 0.00 0.00 +0.044 A ATOM 22 C LIG 1 4.351 -0.576 -0.252 0.00 0.00 +0.068 A ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -3.246 0.493 2.007 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -3.284 1.500 2.124 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -4.761 -0.220 2.082 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -5.661 0.828 2.530 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -4.620 -1.436 2.854 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -5.178 -0.566 0.397 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -5.650 -1.820 0.003 0.00 0.00 +0.150 A ATOM 30 C LIG 1 -5.957 -2.062 -1.343 0.00 0.00 +0.048 A ATOM 31 C LIG 1 -5.765 -1.067 -2.300 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -5.302 0.187 -1.911 0.00 0.00 +0.048 A ATOM 33 C LIG 1 -5.039 0.449 -0.562 0.00 0.00 +0.150 A BRANCH 29 34 ATOM 34 O LIG 1 -5.942 -2.800 0.911 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 -4.996 -3.869 0.844 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 33 36 ATOM 36 O LIG 1 -4.588 1.697 -0.208 0.00 0.00 -0.493 OA ATOM 37 C LIG 1 -5.631 2.669 -0.335 0.00 0.00 +0.277 C ENDBRANCH 33 36 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 8