REMARK Name = BDB034711 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.832 -1.499 0.483 0.00 0.00 -0.292 N ATOM 2 C LIG 1 -2.555 -1.361 -0.081 0.00 0.00 +0.072 A ATOM 3 C LIG 1 -1.639 -1.957 0.784 0.00 0.00 +0.070 A ATOM 4 C LIG 1 -0.294 -1.994 0.497 0.00 0.00 +0.030 A ATOM 5 C LIG 1 0.122 -1.397 -0.701 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -0.786 -0.757 -1.579 0.00 0.00 +0.034 A ATOM 7 N LIG 1 -2.344 -2.454 1.886 0.00 0.00 -0.295 N ATOM 8 C LIG 1 -1.759 -3.121 3.012 0.00 0.00 +0.154 C ATOM 9 C LIG 1 -2.158 -0.767 -1.264 0.00 0.00 +0.051 A ATOM 10 C LIG 1 -3.715 -2.167 1.724 0.00 0.00 +0.330 A ATOM 11 O LIG 1 -4.621 -2.439 2.496 0.00 0.00 -0.246 OA ENDROOT BRANCH 6 12 ATOM 12 N LIG 1 -0.382 -0.190 -2.808 0.00 0.00 -0.298 N ATOM 13 H LIG 1 -1.127 0.321 -3.271 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 0.876 0.352 -3.189 0.00 0.00 +0.147 A ATOM 15 C LIG 1 1.075 0.716 -4.513 0.00 0.00 +0.099 A ATOM 16 CL LIG 1 -0.143 0.594 -5.721 0.00 0.00 -0.078 Cl ATOM 17 C LIG 1 2.319 1.204 -4.823 0.00 0.00 +0.137 A ATOM 18 N LIG 1 3.312 1.339 -3.924 0.00 0.00 -0.221 NA ATOM 19 C LIG 1 3.056 0.975 -2.657 0.00 0.00 +0.220 A ATOM 20 N LIG 1 1.866 0.478 -2.280 0.00 0.00 -0.198 NA BRANCH 19 21 ATOM 21 N LIG 1 4.052 1.136 -1.708 0.00 0.00 -0.300 N ATOM 22 C LIG 1 5.418 1.228 -2.216 0.00 0.00 +0.108 C ATOM 23 C LIG 1 6.446 0.885 -1.138 0.00 0.00 +0.032 C ATOM 24 C LIG 1 6.117 1.610 0.166 0.00 0.00 +0.078 C ATOM 25 C LIG 1 4.678 1.389 0.646 0.00 0.00 +0.032 C ATOM 26 C LIG 1 3.811 0.634 -0.365 0.00 0.00 +0.108 C BRANCH 24 27 ATOM 27 C LIG 1 7.177 1.414 1.250 0.00 0.00 +0.218 C ATOM 28 N LIG 1 7.353 0.191 1.882 0.00 0.00 -0.307 N ATOM 29 C LIG 1 6.775 -1.077 1.471 0.00 0.00 +0.131 C ATOM 30 C LIG 1 8.444 0.083 2.842 0.00 0.00 +0.131 C ATOM 31 O LIG 1 7.881 2.388 1.547 0.00 0.00 -0.275 OA ENDBRANCH 24 27 ENDBRANCH 19 21 ENDBRANCH 12 14 ENDBRANCH 6 12 BRANCH 1 32 ATOM 32 C LIG 1 -5.061 -0.972 -0.056 0.00 0.00 +0.130 C BRANCH 32 33 ATOM 33 C LIG 1 -5.224 0.519 0.235 0.00 0.00 +0.058 C BRANCH 33 34 ATOM 34 C LIG 1 -6.567 1.125 -0.224 0.00 0.00 +0.088 C ATOM 35 C LIG 1 -6.773 0.993 -1.733 0.00 0.00 +0.044 C BRANCH 34 36 ATOM 36 O LIG 1 -6.501 2.534 0.064 0.00 0.00 -0.387 OA ATOM 37 H LIG 1 -6.604 2.603 1.035 0.00 0.00 +0.210 HD ENDBRANCH 34 36 BRANCH 34 38 ATOM 38 C LIG 1 -7.783 0.553 0.535 0.00 0.00 +0.193 C BRANCH 38 40 ATOM 39 C LIG 1 -8.615 0.170 2.712 0.00 0.00 +0.194 C ATOM 40 O LIG 1 -7.592 0.781 1.936 0.00 0.00 -0.380 OA ENDBRANCH 38 40 ENDBRANCH 34 38 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 10