REMARK Name = BDB042049 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.420 -0.683 -1.027 0.00 0.00 -0.296 NA ATOM 2 C LIG 1 -0.947 0.460 -0.250 0.00 0.00 +0.100 C ATOM 3 C LIG 1 -2.304 0.142 0.414 0.00 0.00 +0.100 C ATOM 4 N LIG 1 -3.394 -0.084 -0.570 0.00 0.00 -0.289 NA ATOM 5 C LIG 1 -2.840 -0.701 -1.802 0.00 0.00 +0.100 C ATOM 6 C LIG 1 -1.518 -1.477 -1.609 0.00 0.00 +0.100 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.537 -0.243 -2.052 0.00 0.00 +0.119 C BRANCH 7 15 ATOM 8 N LIG 1 5.797 0.627 0.861 0.00 0.00 -0.282 N ATOM 9 C LIG 1 4.814 -0.348 0.719 0.00 0.00 +0.248 C ATOM 10 O LIG 1 4.779 -1.459 1.211 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 3.773 0.211 -0.149 0.00 0.00 +0.042 A ATOM 12 C LIG 1 4.097 1.539 -0.410 0.00 0.00 -0.018 A ATOM 13 C LIG 1 3.274 2.314 -1.206 0.00 0.00 +0.006 A ATOM 14 C LIG 1 2.121 1.723 -1.738 0.00 0.00 +0.005 A ATOM 15 C LIG 1 1.792 0.373 -1.468 0.00 0.00 -0.033 A ATOM 16 C LIG 1 2.639 -0.395 -0.654 0.00 0.00 +0.018 A ATOM 17 C LIG 1 5.352 1.905 0.306 0.00 0.00 +0.144 C BRANCH 8 24 ATOM 18 O LIG 1 10.309 0.729 -0.438 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 9.362 0.603 0.333 0.00 0.00 +0.219 C ATOM 20 N LIG 1 8.973 1.640 1.142 0.00 0.00 -0.255 N ATOM 21 H LIG 1 9.522 2.485 1.059 0.00 0.00 +0.158 HD ATOM 22 C LIG 1 7.794 1.758 1.838 0.00 0.00 +0.240 C ATOM 23 O LIG 1 7.454 2.850 2.293 0.00 0.00 -0.273 OA ATOM 24 C LIG 1 6.872 0.527 1.855 0.00 0.00 +0.163 C ATOM 25 C LIG 1 7.742 -0.726 1.693 0.00 0.00 +0.041 C ATOM 26 C LIG 1 8.531 -0.655 0.394 0.00 0.00 +0.098 C ENDBRANCH 8 24 ENDBRANCH 7 15 ENDBRANCH 1 7 BRANCH 4 27 ATOM 27 C LIG 1 -4.502 -0.889 0.021 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 C LIG 1 -5.700 -1.071 -0.927 0.00 0.00 -0.026 A ATOM 29 C LIG 1 -6.392 -2.295 -0.946 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -7.496 -2.477 -1.784 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -7.922 -1.436 -2.605 0.00 0.00 +0.041 A ATOM 32 CL LIG 1 -9.280 -1.662 -3.637 0.00 0.00 -0.084 Cl ATOM 33 C LIG 1 -7.256 -0.213 -2.595 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -6.154 -0.030 -1.758 0.00 0.00 +0.007 A ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 -5.009 -0.338 1.364 0.00 0.00 -0.026 A ATOM 36 C LIG 1 -5.085 -1.185 2.484 0.00 0.00 +0.007 A ATOM 37 C LIG 1 -5.557 -0.704 3.709 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -5.959 0.624 3.824 0.00 0.00 +0.041 A ATOM 39 CL LIG 1 -6.538 1.213 5.333 0.00 0.00 -0.084 Cl ATOM 40 C LIG 1 -5.894 1.478 2.727 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -5.423 0.999 1.502 0.00 0.00 +0.007 A ENDBRANCH 27 35 ENDBRANCH 4 27 TORSDOF 6