REMARK Name = BDB017337 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.232 1.258 -0.776 0.00 0.00 +0.221 A ATOM 2 N LIG 1 -0.915 1.403 -1.010 0.00 0.00 -0.198 NA ATOM 3 C LIG 1 -0.496 1.602 -2.278 0.00 0.00 +0.143 A ATOM 4 C LIG 1 -1.399 1.643 -3.333 0.00 0.00 +0.099 A ATOM 5 CL LIG 1 -0.931 1.894 -4.969 0.00 0.00 -0.078 Cl ATOM 6 C LIG 1 -2.723 1.489 -3.003 0.00 0.00 +0.137 A ATOM 7 N LIG 1 -3.159 1.301 -1.743 0.00 0.00 -0.221 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -2.572 1.061 0.563 0.00 0.00 -0.281 N ATOM 9 H LIG 1 -1.710 1.072 1.095 0.00 0.00 +0.155 HD BRANCH 8 13 ATOM 10 N LIG 1 -5.875 0.605 1.666 0.00 0.00 -0.267 N ATOM 11 N LIG 1 -5.257 0.535 2.866 0.00 0.00 -0.178 NA ATOM 12 C LIG 1 -3.966 0.694 2.555 0.00 0.00 +0.157 A ATOM 13 C LIG 1 -3.759 0.875 1.171 0.00 0.00 +0.071 A ATOM 14 C LIG 1 -5.016 0.818 0.625 0.00 0.00 +0.131 A BRANCH 10 15 ATOM 15 C LIG 1 -7.322 0.514 1.597 0.00 0.00 +0.177 C BRANCH 15 17 ATOM 16 C LIG 1 -7.233 -2.016 2.012 0.00 0.00 +0.043 C ATOM 17 C LIG 1 -7.857 -0.877 1.201 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -9.381 -0.893 1.375 0.00 0.00 +0.043 C BRANCH 17 19 ATOM 19 O LIG 1 -7.599 -1.101 -0.192 0.00 0.00 -0.387 OA ATOM 20 H LIG 1 -7.831 -2.024 -0.399 0.00 0.00 +0.210 HD ENDBRANCH 17 19 ENDBRANCH 15 17 ENDBRANCH 10 15 ENDBRANCH 8 13 ENDBRANCH 1 8 BRANCH 3 21 ATOM 21 N LIG 1 0.888 1.704 -2.542 0.00 0.00 -0.325 N ATOM 22 H LIG 1 1.030 2.469 -3.200 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 1.773 1.786 -1.377 0.00 0.00 +0.072 C ATOM 24 C LIG 1 3.170 2.226 -1.822 0.00 0.00 +0.027 C ATOM 25 C LIG 1 3.809 0.965 -2.417 0.00 0.00 +0.011 C ATOM 26 C LIG 1 3.083 -0.219 -1.758 0.00 0.00 +0.011 C ATOM 27 C LIG 1 4.167 -1.032 -1.057 0.00 0.00 +0.114 C ATOM 28 N LIG 1 5.253 -0.050 -0.840 0.00 0.00 -0.166 NA ATOM 29 C LIG 1 5.282 0.796 -2.057 0.00 0.00 +0.114 C ATOM 30 C LIG 1 2.062 0.402 -0.795 0.00 0.00 +0.027 C BRANCH 28 31 ATOM 31 S LIG 1 6.753 -0.638 -0.355 0.00 0.00 +0.097 S ATOM 32 O LIG 1 7.071 -1.788 -1.168 0.00 0.00 -0.141 OA ATOM 33 O LIG 1 7.652 0.483 -0.224 0.00 0.00 -0.141 OA BRANCH 31 34 ATOM 34 N LIG 1 6.341 -1.208 1.177 0.00 0.00 -0.177 NA ATOM 35 H LIG 1 5.872 -2.106 1.072 0.00 0.00 +0.149 HD BRANCH 34 36 ATOM 36 C LIG 1 7.465 -1.268 2.123 0.00 0.00 +0.078 C ATOM 37 C LIG 1 8.338 -2.485 2.230 0.00 0.00 +0.022 C ATOM 38 C LIG 1 7.386 -2.145 3.341 0.00 0.00 +0.022 C ENDBRANCH 34 36 ENDBRANCH 31 34 ENDBRANCH 28 31 ENDBRANCH 21 23 ENDBRANCH 3 21 TORSDOF 10