REMARK Name = BDB058229 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.990 -0.570 -0.883 0.00 0.00 -0.314 N ATOM 2 H LIG 1 -0.977 -0.369 0.113 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -2.252 -0.747 -1.424 0.00 0.00 +0.231 C ATOM 4 O LIG 1 -2.459 -1.294 -2.501 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -3.358 -0.175 -0.515 0.00 0.00 +0.150 C ATOM 6 C LIG 1 -4.782 -0.483 -0.990 0.00 0.00 +0.066 C ATOM 7 C LIG 1 -5.609 -0.644 0.330 0.00 0.00 +0.100 C ATOM 8 C LIG 1 -6.362 -1.980 0.249 0.00 0.00 -0.009 A ATOM 9 C LIG 1 -7.737 -1.743 0.251 0.00 0.00 +0.039 A ATOM 10 C LIG 1 -8.676 -2.748 0.153 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -8.199 -4.052 0.040 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -6.820 -4.321 0.022 0.00 0.00 +0.020 A ATOM 13 CL LIG 1 -9.316 -5.354 -0.090 0.00 0.00 -0.083 Cl ATOM 14 N LIG 1 -7.985 -0.390 0.354 0.00 0.00 -0.284 N ATOM 15 H LIG 1 -8.895 0.047 0.378 0.00 0.00 +0.155 HD ATOM 16 C LIG 1 -5.891 -3.280 0.121 0.00 0.00 +0.008 A ATOM 17 C LIG 1 -6.814 0.347 0.436 0.00 0.00 +0.230 C ATOM 18 O LIG 1 -6.793 1.559 0.575 0.00 0.00 -0.274 OA ATOM 19 C LIG 1 -4.553 -0.503 1.500 0.00 0.00 +0.038 C ATOM 20 C LIG 1 -4.710 -1.462 2.701 0.00 0.00 +0.023 C ATOM 21 C LIG 1 -5.941 -1.181 3.561 0.00 0.00 +0.002 C ATOM 22 C LIG 1 -6.280 0.300 3.691 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -5.097 1.212 3.406 0.00 0.00 +0.002 C ATOM 24 C LIG 1 -4.362 0.930 2.088 0.00 0.00 +0.023 C ATOM 25 N LIG 1 -3.257 -0.828 0.824 0.00 0.00 -0.298 NA ATOM 26 H LIG 1 -3.210 -1.839 0.678 0.00 0.00 +0.123 HD BRANCH 6 27 ATOM 27 C LIG 1 -5.343 0.439 -2.060 0.00 0.00 -0.041 A ATOM 28 C LIG 1 -6.093 -0.121 -3.110 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -6.637 0.683 -4.113 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -6.445 2.060 -4.081 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -5.714 2.632 -3.044 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -5.168 1.829 -2.039 0.00 0.00 +0.004 A ENDBRANCH 6 27 ENDBRANCH 3 5 BRANCH 1 33 ATOM 33 C LIG 1 0.200 -1.108 -1.509 0.00 0.00 +0.104 C BRANCH 33 34 ATOM 34 C LIG 1 1.355 -0.108 -1.492 0.00 0.00 +0.019 C BRANCH 34 35 ATOM 35 C LIG 1 1.946 0.104 -0.095 0.00 0.00 +0.002 C BRANCH 35 36 ATOM 36 C LIG 1 2.995 1.221 -0.047 0.00 0.00 +0.005 C BRANCH 36 37 ATOM 37 C LIG 1 4.212 0.959 -0.940 0.00 0.00 +0.035 C BRANCH 37 43 ATOM 38 N LIG 1 8.466 0.688 0.594 0.00 0.00 -0.282 N ATOM 39 C LIG 1 8.772 2.016 0.342 0.00 0.00 +0.248 C ATOM 40 O LIG 1 9.836 2.587 0.480 0.00 0.00 -0.270 OA ATOM 41 C LIG 1 7.547 2.647 -0.161 0.00 0.00 +0.042 A ATOM 42 C LIG 1 6.563 1.664 -0.285 0.00 0.00 -0.015 A ATOM 43 C LIG 1 5.297 1.991 -0.761 0.00 0.00 -0.042 A ATOM 44 C LIG 1 5.069 3.339 -1.105 0.00 0.00 +0.004 A ATOM 45 C LIG 1 6.073 4.316 -0.968 0.00 0.00 +0.001 A ATOM 46 C LIG 1 7.335 3.972 -0.491 0.00 0.00 +0.013 A ATOM 47 C LIG 1 7.131 0.344 0.126 0.00 0.00 +0.145 C BRANCH 38 54 ATOM 48 O LIG 1 13.134 -2.214 1.051 0.00 0.00 -0.275 OA ATOM 49 C LIG 1 12.084 -1.578 1.014 0.00 0.00 +0.219 C ATOM 50 N LIG 1 11.463 -1.312 -0.180 0.00 0.00 -0.255 N ATOM 51 H LIG 1 11.935 -1.647 -1.008 0.00 0.00 +0.158 HD ATOM 52 C LIG 1 10.209 -0.779 -0.379 0.00 0.00 +0.240 C ATOM 53 O LIG 1 9.710 -0.772 -1.504 0.00 0.00 -0.273 OA ATOM 54 C LIG 1 9.454 -0.344 0.888 0.00 0.00 +0.163 C ATOM 55 C LIG 1 10.442 0.040 1.990 0.00 0.00 +0.041 C ATOM 56 C LIG 1 11.367 -1.134 2.268 0.00 0.00 +0.098 C ENDBRANCH 38 54 ENDBRANCH 37 43 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 9