REMARK Name = BDB042019 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.203 -0.084 -2.074 0.00 0.00 -0.278 N ATOM 2 H LIG 1 -0.205 -0.711 -2.768 0.00 0.00 +0.166 HD ENDROOT BRANCH 1 9 ATOM 3 N LIG 1 5.765 -0.264 0.182 0.00 0.00 -0.282 N ATOM 4 C LIG 1 5.691 -0.862 -1.068 0.00 0.00 +0.248 C ATOM 5 O LIG 1 6.585 -1.357 -1.724 0.00 0.00 -0.270 OA ATOM 6 C LIG 1 4.290 -0.777 -1.495 0.00 0.00 +0.042 A ATOM 7 C LIG 1 3.587 -0.061 -0.532 0.00 0.00 -0.016 A ATOM 8 C LIG 1 2.231 0.175 -0.689 0.00 0.00 +0.030 A ATOM 9 C LIG 1 1.573 -0.338 -1.822 0.00 0.00 +0.042 A ATOM 10 C LIG 1 2.325 -1.034 -2.800 0.00 0.00 +0.025 A ATOM 11 C LIG 1 3.694 -1.269 -2.639 0.00 0.00 +0.015 A ATOM 12 C LIG 1 4.509 0.376 0.553 0.00 0.00 +0.144 C BRANCH 3 19 ATOM 13 O LIG 1 11.062 0.766 1.295 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 9.877 0.503 1.114 0.00 0.00 +0.219 C ATOM 15 N LIG 1 9.071 1.338 0.381 0.00 0.00 -0.255 N ATOM 16 H LIG 1 9.521 2.151 -0.017 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 7.707 1.268 0.217 0.00 0.00 +0.240 C ATOM 18 O LIG 1 7.100 2.189 -0.328 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 7.012 0.060 0.866 0.00 0.00 +0.163 C ATOM 20 C LIG 1 7.977 -1.120 0.975 0.00 0.00 +0.041 C ATOM 21 C LIG 1 9.210 -0.692 1.755 0.00 0.00 +0.098 C ENDBRANCH 3 19 ENDBRANCH 1 9 BRANCH 1 22 ATOM 22 N LIG 1 -0.629 0.333 -1.015 0.00 0.00 -0.227 NA ATOM 23 C LIG 1 -1.310 -0.818 -0.387 0.00 0.00 +0.121 C ATOM 24 C LIG 1 -2.776 -1.007 -0.830 0.00 0.00 +0.102 C ATOM 25 N LIG 1 -3.654 0.173 -0.632 0.00 0.00 -0.289 NA ATOM 26 C LIG 1 -2.844 1.419 -0.641 0.00 0.00 +0.102 C ATOM 27 C LIG 1 -1.594 1.322 -1.537 0.00 0.00 +0.121 C BRANCH 25 28 ATOM 28 C LIG 1 -4.484 0.069 0.605 0.00 0.00 +0.117 C BRANCH 28 29 ATOM 29 C LIG 1 -5.416 -1.153 0.615 0.00 0.00 -0.026 A ATOM 30 C LIG 1 -6.100 -1.575 -0.538 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -6.954 -2.679 -0.499 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -7.143 -3.373 0.694 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -6.482 -2.962 1.850 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.627 -1.859 1.813 0.00 0.00 +0.005 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 C LIG 1 -5.303 1.333 0.902 0.00 0.00 -0.026 A ATOM 36 C LIG 1 -5.216 1.945 2.165 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -5.962 3.089 2.455 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.807 3.635 1.492 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.909 3.039 0.237 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -6.165 1.895 -0.055 0.00 0.00 +0.005 A ENDBRANCH 28 35 ENDBRANCH 25 28 ENDBRANCH 1 22 TORSDOF 6