REMARK Name = BDB033017 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.661 -0.478 2.329 0.00 0.00 +0.002 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.689 0.255 1.459 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 1.063 0.971 0.261 0.00 0.00 +0.002 C BRANCH 3 4 ATOM 4 C LIG 1 2.083 1.612 -0.691 0.00 0.00 +0.019 C BRANCH 4 5 ATOM 5 C LIG 1 2.907 2.750 -0.081 0.00 0.00 +0.101 C BRANCH 5 6 ATOM 6 N LIG 1 4.042 2.251 0.693 0.00 0.00 -0.344 N ATOM 7 H LIG 1 4.138 2.718 1.591 0.00 0.00 +0.146 HD BRANCH 6 12 ATOM 8 C LIG 1 6.728 1.538 -1.840 0.00 0.00 +0.047 A ATOM 9 C LIG 1 7.800 1.275 -0.963 0.00 0.00 +0.058 A ATOM 10 C LIG 1 7.626 1.415 0.420 0.00 0.00 +0.017 A ATOM 11 C LIG 1 6.374 1.750 0.937 0.00 0.00 +0.024 A ATOM 12 C LIG 1 5.281 1.999 0.097 0.00 0.00 +0.029 A ATOM 13 C LIG 1 5.477 1.863 -1.289 0.00 0.00 +0.047 A BRANCH 8 16 ATOM 14 C LIG 1 6.694 1.558 -5.621 0.00 0.00 +0.109 C ATOM 15 C LIG 1 6.036 1.618 -4.264 0.00 0.00 +0.214 C ATOM 16 N LIG 1 6.952 1.485 -3.241 0.00 0.00 -0.285 N ATOM 17 H LIG 1 7.931 1.393 -3.513 0.00 0.00 +0.155 HD ATOM 18 O LIG 1 4.825 1.778 -4.158 0.00 0.00 -0.276 OA ENDBRANCH 8 16 BRANCH 9 19 ATOM 19 C LIG 1 9.140 0.910 -1.494 0.00 0.00 +0.251 C ATOM 20 N LIG 1 9.898 -0.101 -0.956 0.00 0.00 -0.261 N ATOM 21 H LIG 1 10.837 -0.182 -1.321 0.00 0.00 +0.157 HD ATOM 22 O LIG 1 9.586 1.550 -2.450 0.00 0.00 -0.270 OA BRANCH 20 23 ATOM 23 C LIG 1 9.409 -1.191 -0.294 0.00 0.00 +0.167 A ATOM 24 S LIG 1 10.577 -2.373 0.076 0.00 0.00 -0.028 S ATOM 25 C LIG 1 9.347 -3.337 0.767 0.00 0.00 +0.187 A ATOM 26 C LIG 1 8.120 -2.704 0.679 0.00 0.00 +0.078 A ATOM 27 C LIG 1 6.790 -3.176 1.150 0.00 0.00 +0.068 C ATOM 28 N LIG 1 8.179 -1.460 0.056 0.00 0.00 -0.227 NA BRANCH 25 29 ATOM 29 N LIG 1 9.657 -4.617 1.334 0.00 0.00 +0.065 N ATOM 30 O LIG 1 10.842 -4.972 1.352 0.00 0.00 -0.126 OA ATOM 31 O LIG 1 8.709 -5.280 1.772 0.00 0.00 -0.126 OA ENDBRANCH 25 29 ENDBRANCH 20 23 ENDBRANCH 9 19 ENDBRANCH 6 12 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 32 ATOM 32 C LIG 1 0.069 -1.720 1.652 0.00 0.00 +0.019 C BRANCH 32 33 ATOM 33 C LIG 1 -0.771 -2.563 2.614 0.00 0.00 +0.104 C BRANCH 33 34 ATOM 34 N LIG 1 -1.947 -1.862 3.087 0.00 0.00 -0.315 N ATOM 35 H LIG 1 -1.850 -1.240 3.881 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 -3.131 -1.855 2.376 0.00 0.00 +0.215 C ATOM 37 O LIG 1 -3.297 -2.500 1.344 0.00 0.00 -0.276 OA BRANCH 36 38 ATOM 38 C LIG 1 -4.208 -1.022 3.039 0.00 0.00 +0.130 C BRANCH 38 39 ATOM 39 C LIG 1 -5.407 -0.805 2.112 0.00 0.00 +0.183 C ATOM 40 C LIG 1 -6.578 -0.246 2.856 0.00 0.00 +0.163 A ATOM 41 N LIG 1 -7.809 -0.074 2.243 0.00 0.00 -0.275 N ATOM 42 C LIG 1 -8.647 0.314 3.282 0.00 0.00 +0.135 A ATOM 43 N LIG 1 -7.955 0.391 4.403 0.00 0.00 -0.134 NA ATOM 44 C LIG 1 -10.076 0.689 3.167 0.00 0.00 +0.088 C ATOM 45 C LIG 1 -8.035 -0.316 0.882 0.00 0.00 +0.097 A ATOM 46 S LIG 1 -9.558 -0.813 0.353 0.00 0.00 -0.075 S ATOM 47 C LIG 1 -8.982 -1.123 -1.222 0.00 0.00 -0.008 A ATOM 48 C LIG 1 -7.633 -0.820 -1.355 0.00 0.00 -0.029 A ATOM 49 C LIG 1 -6.850 -1.065 -2.611 0.00 0.00 +0.045 C ATOM 50 C LIG 1 -9.916 -1.687 -2.244 0.00 0.00 +0.052 C ATOM 51 C LIG 1 -7.090 -0.249 -0.129 0.00 0.00 +0.035 A ATOM 52 C LIG 1 -5.753 0.346 0.040 0.00 0.00 +0.076 C ATOM 53 N LIG 1 -6.662 0.046 4.137 0.00 0.00 -0.132 NA ATOM 54 N LIG 1 -5.001 0.135 1.064 0.00 0.00 -0.271 NA BRANCH 52 55 ATOM 55 C LIG 1 -5.251 1.285 -1.007 0.00 0.00 +0.001 A ATOM 56 C LIG 1 -3.881 1.297 -1.304 0.00 0.00 +0.011 A ATOM 57 C LIG 1 -3.381 2.167 -2.277 0.00 0.00 +0.020 A ATOM 58 C LIG 1 -4.248 3.031 -2.943 0.00 0.00 +0.041 A ATOM 59 CL LIG 1 -3.635 4.095 -4.149 0.00 0.00 -0.084 Cl ATOM 60 C LIG 1 -5.610 3.040 -2.641 0.00 0.00 +0.020 A ATOM 61 C LIG 1 -6.114 2.170 -1.669 0.00 0.00 +0.011 A ENDBRANCH 52 55 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 16