REMARK Name = BDB031863 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.891 0.247 0.189 0.00 0.00 +0.154 A ATOM 2 C LIG 1 0.856 -0.736 0.311 0.00 0.00 +0.041 A ATOM 3 C LIG 1 0.151 -0.384 1.453 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -0.952 -1.103 1.928 0.00 0.00 +0.031 A ATOM 5 C LIG 1 -1.387 -2.230 1.205 0.00 0.00 -0.041 A ATOM 6 C LIG 1 -0.667 -2.603 0.057 0.00 0.00 +0.005 A ATOM 7 N LIG 1 0.774 0.738 1.919 0.00 0.00 -0.275 N ATOM 8 H LIG 1 0.533 1.282 2.738 0.00 0.00 +0.189 HD ATOM 9 C LIG 1 0.442 -1.875 -0.405 0.00 0.00 +0.014 A ATOM 10 N LIG 1 1.814 1.142 1.179 0.00 0.00 -0.157 NA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -2.574 -3.034 1.683 0.00 0.00 +0.040 C ATOM 12 C LIG 1 -3.971 -2.449 1.751 0.00 0.00 +0.081 C ATOM 13 C LIG 1 -4.361 -1.049 1.371 0.00 0.00 -0.007 A ATOM 14 C LIG 1 -5.341 -0.617 2.276 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -5.928 0.628 2.222 0.00 0.00 +0.027 A ATOM 16 C LIG 1 -5.516 1.490 1.201 0.00 0.00 +0.047 A ATOM 17 C LIG 1 -4.542 1.087 0.269 0.00 0.00 +0.120 A ATOM 18 N LIG 1 -5.611 -1.636 3.192 0.00 0.00 -0.284 N ATOM 19 H LIG 1 -6.288 -1.592 3.938 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 -3.969 -0.191 0.354 0.00 0.00 +0.052 A ATOM 21 C LIG 1 -4.851 -2.764 2.939 0.00 0.00 +0.228 C ATOM 22 O LIG 1 -4.866 -3.821 3.547 0.00 0.00 -0.274 OA ATOM 23 C LIG 1 -3.649 -3.487 0.715 0.00 0.00 +0.031 C BRANCH 17 24 ATOM 24 O LIG 1 -4.072 1.845 -0.770 0.00 0.00 -0.495 OA ATOM 25 C LIG 1 -4.569 3.172 -0.882 0.00 0.00 +0.277 C ENDBRANCH 17 24 ENDBRANCH 5 11 BRANCH 1 26 ATOM 26 N LIG 1 2.777 0.217 -0.832 0.00 0.00 -0.279 N ATOM 27 H LIG 1 2.741 -0.550 -1.492 0.00 0.00 +0.155 HD BRANCH 26 29 ATOM 28 C LIG 1 4.619 0.815 -2.261 0.00 0.00 +0.178 A ATOM 29 C LIG 1 3.958 0.973 -1.040 0.00 0.00 +0.171 A ATOM 30 N LIG 1 4.396 1.838 -0.108 0.00 0.00 -0.203 NA ATOM 31 C LIG 1 5.494 2.552 -0.374 0.00 0.00 +0.190 A ATOM 32 N LIG 1 6.204 2.461 -1.509 0.00 0.00 -0.227 NA ATOM 33 C LIG 1 5.747 1.589 -2.428 0.00 0.00 +0.162 A BRANCH 31 34 ATOM 34 S LIG 1 6.087 3.705 0.841 0.00 0.00 -0.089 S ATOM 35 C LIG 1 4.750 3.588 2.057 0.00 0.00 +0.093 C ENDBRANCH 31 34 BRANCH 28 36 ATOM 36 O LIG 1 4.105 -0.098 -3.141 0.00 0.00 -0.487 OA BRANCH 36 38 ATOM 37 C LIG 1 5.777 -1.143 -4.549 0.00 0.00 +0.048 C ATOM 38 C LIG 1 4.639 -0.141 -4.465 0.00 0.00 +0.226 C ENDBRANCH 36 38 ENDBRANCH 28 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7