REMARK Name = BDB019230 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.962 -0.023 1.382 0.00 0.00 -0.281 NA ATOM 2 C LIG 1 -2.059 -0.072 -0.116 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -2.702 -1.342 -0.630 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -3.805 -1.016 -1.423 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -4.586 -1.970 -2.040 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.231 -3.304 -1.839 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.128 -3.655 -1.040 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -5.165 -4.547 -2.580 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.980 0.360 -1.468 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -4.715 0.845 -1.962 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.354 -2.667 -0.423 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -3.014 1.023 -0.716 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -2.957 2.233 -0.557 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.604 0.124 -0.568 0.00 0.00 +0.068 C ATOM 15 C LIG 1 -0.100 1.219 0.396 0.00 0.00 +0.082 C ATOM 16 C LIG 1 1.375 1.092 0.599 0.00 0.00 +0.116 A ATOM 17 N LIG 1 2.335 1.608 -0.138 0.00 0.00 -0.232 NA ATOM 18 C LIG 1 3.507 1.156 0.419 0.00 0.00 +0.090 A ATOM 19 C LIG 1 3.258 0.351 1.530 0.00 0.00 +0.069 A ATOM 20 C LIG 1 4.277 -0.240 2.284 0.00 0.00 +0.029 A ATOM 21 C LIG 1 5.593 0.010 1.874 0.00 0.00 +0.017 A ATOM 22 C LIG 1 5.871 0.816 0.760 0.00 0.00 +0.061 A ATOM 23 C LIG 1 4.829 1.398 0.021 0.00 0.00 +0.044 A ATOM 24 N LIG 1 1.895 0.340 1.620 0.00 0.00 -0.327 N ATOM 25 C LIG 1 1.052 -0.265 2.627 0.00 0.00 +0.125 C ATOM 26 C LIG 1 -0.105 0.676 2.936 0.00 0.00 +0.041 C ATOM 27 C LIG 1 -0.953 1.027 1.692 0.00 0.00 +0.071 C ENDROOT BRANCH 14 28 ATOM 28 C LIG 1 -0.376 0.350 -2.056 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -0.059 -0.749 -2.873 0.00 0.00 +0.145 A ATOM 30 F LIG 1 0.047 -1.967 -2.316 0.00 0.00 -0.204 F ATOM 31 C LIG 1 0.144 -0.602 -4.246 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 0.519 -1.967 -5.227 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 0.037 0.654 -4.835 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.274 1.759 -4.044 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.479 1.609 -2.668 0.00 0.00 +0.007 A ENDBRANCH 14 28 BRANCH 1 37 ATOM 36 C LIG 1 -3.284 -0.010 3.534 0.00 0.00 +0.020 C ATOM 37 C LIG 1 -3.275 0.189 2.024 0.00 0.00 +0.082 C ENDBRANCH 1 37 BRANCH 22 38 ATOM 38 C LIG 1 7.261 1.087 0.320 0.00 0.00 +0.337 C ATOM 39 O LIG 1 7.591 1.777 -0.627 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 8.181 0.478 1.089 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 9.032 0.743 0.681 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 22 38 TORSDOF 4