REMARK Name = BDB038028 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.549 -2.959 -1.579 0.00 0.00 -0.297 N ATOM 2 C LIG 1 1.450 -1.518 -1.333 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.149 -1.194 -0.559 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -1.109 -1.631 -1.222 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 -0.848 -2.734 -2.177 0.00 0.00 +0.103 C ATOM 6 C LIG 1 0.293 -3.690 -1.772 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.793 -3.727 -0.243 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.718 -5.107 -0.101 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 6.014 -6.064 0.502 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.541 -5.695 -0.484 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.493 -5.007 -0.966 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.614 -3.672 -1.067 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.738 -3.024 -0.712 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.989 -3.077 0.158 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.720 -3.754 0.370 0.00 0.00 +0.154 HD BRANCH 14 20 ATOM 16 N LIG 1 8.196 2.135 -0.347 0.00 0.00 -0.305 N ATOM 17 C LIG 1 7.593 0.847 -0.235 0.00 0.00 +0.052 A ATOM 18 C LIG 1 8.307 -0.182 0.384 0.00 0.00 +0.004 A ATOM 19 C LIG 1 7.749 -1.468 0.496 0.00 0.00 +0.033 A ATOM 20 C LIG 1 6.476 -1.772 -0.014 0.00 0.00 +0.033 A ATOM 21 C LIG 1 5.761 -0.731 -0.598 0.00 0.00 +0.025 A ATOM 22 C LIG 1 9.645 0.065 0.913 0.00 0.00 +0.061 A ATOM 23 C LIG 1 10.235 1.267 0.805 0.00 0.00 +0.186 A ATOM 24 C LIG 1 6.310 0.558 -0.714 0.00 0.00 +0.028 A ATOM 25 C LIG 1 9.472 2.400 0.159 0.00 0.00 +0.294 A ATOM 26 O LIG 1 9.995 3.515 0.100 0.00 0.00 -0.264 OA BRANCH 16 28 ATOM 27 C LIG 1 6.556 3.949 0.044 0.00 0.00 +0.027 C ATOM 28 C LIG 1 7.471 3.252 -0.952 0.00 0.00 +0.122 C ENDBRANCH 16 28 BRANCH 23 29 ATOM 29 O LIG 1 11.507 1.587 1.242 0.00 0.00 -0.477 OA BRANCH 29 30 ATOM 30 C LIG 1 12.309 0.607 1.876 0.00 0.00 +0.324 C BRANCH 30 31 ATOM 31 C LIG 1 12.838 -0.515 0.975 0.00 0.00 +0.250 C ATOM 32 N LIG 1 13.663 -0.207 -0.070 0.00 0.00 -0.316 N ATOM 33 H LIG 1 13.970 -1.014 -0.601 0.00 0.00 +0.148 HD ATOM 34 C LIG 1 14.164 1.090 -0.464 0.00 0.00 +0.128 C ATOM 35 O LIG 1 12.535 -1.696 1.177 0.00 0.00 -0.272 OA ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 14 20 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 36 ATOM 36 C LIG 1 -2.138 -2.004 -0.235 0.00 0.00 +0.088 C BRANCH 36 37 ATOM 37 C LIG 1 -2.635 -0.813 0.621 0.00 0.00 +0.006 C ATOM 38 C LIG 1 -3.252 0.314 -0.227 0.00 0.00 +0.024 C ATOM 39 C LIG 1 -4.615 -0.061 -0.817 0.00 0.00 +0.105 C ATOM 40 N LIG 1 -5.499 -0.509 0.264 0.00 0.00 -0.330 N ATOM 41 C LIG 1 -5.013 -1.629 1.070 0.00 0.00 +0.105 C ATOM 42 C LIG 1 -3.655 -1.276 1.679 0.00 0.00 +0.024 C BRANCH 40 43 ATOM 43 C LIG 1 -6.691 0.136 0.542 0.00 0.00 +0.030 A ATOM 44 C LIG 1 -7.494 0.653 -0.490 0.00 0.00 +0.037 A ATOM 45 C LIG 1 -8.689 1.268 -0.161 0.00 0.00 +0.051 A ATOM 46 C LIG 1 -9.726 1.842 -1.016 0.00 0.00 +0.255 C ATOM 47 N LIG 1 -10.705 2.317 -0.183 0.00 0.00 -0.222 N ATOM 48 C LIG 1 -10.414 2.055 1.127 0.00 0.00 +0.254 C ATOM 49 O LIG 1 -11.076 2.292 2.119 0.00 0.00 -0.270 OA ATOM 50 O LIG 1 -9.698 1.833 -2.233 0.00 0.00 -0.270 OA ATOM 51 C LIG 1 -9.113 1.393 1.145 0.00 0.00 +0.050 A ATOM 52 C LIG 1 -8.363 0.919 2.196 0.00 0.00 +0.015 A ATOM 53 C LIG 1 -7.151 0.290 1.879 0.00 0.00 +0.024 A BRANCH 47 54 ATOM 54 C LIG 1 -11.951 2.896 -0.669 0.00 0.00 +0.171 C ATOM 55 C LIG 1 -12.190 4.252 -0.007 0.00 0.00 +0.240 C ATOM 56 O LIG 1 -11.384 5.181 -0.084 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -13.339 4.385 0.736 0.00 0.00 -0.255 N ATOM 58 H LIG 1 -13.475 5.288 1.171 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 -14.150 3.385 1.216 0.00 0.00 +0.219 C ATOM 60 O LIG 1 -15.045 3.632 2.020 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -13.859 1.980 0.747 0.00 0.00 +0.098 C ATOM 62 C LIG 1 -13.158 1.961 -0.599 0.00 0.00 +0.041 C ENDBRANCH 47 54 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 11