REMARK Name = BDB039343 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.536 1.044 -0.972 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -3.305 1.305 0.109 0.00 0.00 +0.032 A ATOM 3 C LIG 1 -2.696 1.657 1.341 0.00 0.00 +0.066 A ATOM 4 N LIG 1 -1.312 1.738 1.390 0.00 0.00 -0.299 N ATOM 5 C LIG 1 -1.000 2.075 2.687 0.00 0.00 +0.204 A ATOM 6 N LIG 1 -2.070 2.218 3.441 0.00 0.00 -0.243 NA ATOM 7 C LIG 1 -0.487 1.495 0.280 0.00 0.00 +0.055 A ATOM 8 C LIG 1 -3.130 1.961 2.610 0.00 0.00 +0.138 A ATOM 9 C LIG 1 -1.076 1.158 -0.887 0.00 0.00 +0.031 A ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 0.978 1.601 0.343 0.00 0.00 -0.001 A ATOM 11 C LIG 1 1.765 0.435 0.352 0.00 0.00 +0.016 A ATOM 12 C LIG 1 3.142 0.571 0.409 0.00 0.00 -0.017 A ATOM 13 C LIG 1 4.202 -0.481 0.430 0.00 0.00 +0.144 C ATOM 14 N LIG 1 5.425 0.307 0.524 0.00 0.00 -0.282 N ATOM 15 C LIG 1 5.179 1.671 0.494 0.00 0.00 +0.248 C ATOM 16 O LIG 1 5.989 2.576 0.465 0.00 0.00 -0.270 OA ATOM 17 C LIG 1 3.722 1.837 0.456 0.00 0.00 +0.042 A ATOM 18 C LIG 1 2.979 3.002 0.440 0.00 0.00 +0.014 A ATOM 19 C LIG 1 1.589 2.875 0.382 0.00 0.00 +0.011 A BRANCH 14 20 ATOM 20 C LIG 1 6.768 -0.245 0.368 0.00 0.00 +0.163 C ATOM 21 C LIG 1 6.993 -1.611 1.037 0.00 0.00 +0.240 C ATOM 22 O LIG 1 6.271 -2.082 1.913 0.00 0.00 -0.273 OA ATOM 23 N LIG 1 8.106 -2.304 0.619 0.00 0.00 -0.255 N ATOM 24 H LIG 1 8.245 -3.205 1.058 0.00 0.00 +0.158 HD ATOM 25 C LIG 1 8.824 -2.099 -0.531 0.00 0.00 +0.219 C ATOM 26 O LIG 1 9.629 -2.934 -0.931 0.00 0.00 -0.275 OA ATOM 27 C LIG 1 8.592 -0.790 -1.245 0.00 0.00 +0.098 C ATOM 28 C LIG 1 7.147 -0.339 -1.112 0.00 0.00 +0.041 C ENDBRANCH 14 20 ENDBRANCH 7 10 BRANCH 1 29 ATOM 29 C LIG 1 -3.135 0.653 -2.303 0.00 0.00 +0.116 C BRANCH 29 30 ATOM 30 N LIG 1 -2.617 -0.593 -2.870 0.00 0.00 -0.312 NA ATOM 31 H LIG 1 -3.005 -0.711 -3.805 0.00 0.00 +0.122 HD BRANCH 30 32 ATOM 32 C LIG 1 -2.885 -1.799 -2.076 0.00 0.00 +0.086 C BRANCH 32 33 ATOM 33 C LIG 1 -4.327 -2.341 -2.129 0.00 0.00 +0.050 C BRANCH 33 39 ATOM 34 C LIG 1 -8.018 -0.037 1.771 0.00 0.00 +0.045 C ATOM 35 C LIG 1 -7.085 -0.625 0.750 0.00 0.00 -0.032 A ATOM 36 C LIG 1 -7.311 -0.492 -0.627 0.00 0.00 +0.044 A ATOM 37 CL LIG 1 -8.682 0.365 -1.239 0.00 0.00 -0.083 Cl ATOM 38 C LIG 1 -6.423 -1.048 -1.555 0.00 0.00 +0.024 A ATOM 39 C LIG 1 -5.282 -1.739 -1.127 0.00 0.00 -0.045 A ATOM 40 C LIG 1 -5.065 -1.887 0.248 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -5.953 -1.334 1.175 0.00 0.00 +0.005 A ENDBRANCH 33 39 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 7