REMARK Name = BDB058993 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.126 0.060 -1.132 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.577 -1.112 -0.512 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.725 -1.103 0.290 0.00 0.00 -0.017 A ATOM 4 C LIG 1 -2.427 0.104 0.443 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.002 1.286 -0.187 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.844 1.253 -0.978 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.201 -2.333 0.942 0.00 0.00 -0.015 A ATOM 8 C LIG 1 -1.528 -2.919 2.041 0.00 0.00 -0.040 A ATOM 9 C LIG 1 -0.275 -2.317 2.620 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -2.026 -4.109 2.600 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -3.180 -4.694 2.093 0.00 0.00 +0.124 A ATOM 12 F LIG 1 -3.642 -5.824 2.643 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -3.860 -4.124 1.028 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -3.371 -2.950 0.455 0.00 0.00 +0.011 A ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 1.873 1.133 -2.009 0.00 0.00 -0.307 N ATOM 16 H LIG 1 1.705 1.853 -1.321 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 1.106 -0.012 -1.964 0.00 0.00 +0.244 C ATOM 18 O LIG 1 1.407 -1.058 -2.527 0.00 0.00 -0.270 OA BRANCH 15 19 ATOM 19 C LIG 1 3.180 1.132 -2.630 0.00 0.00 +0.140 C BRANCH 19 24 ATOM 20 C LIG 1 5.514 -0.651 -0.206 0.00 0.00 +0.124 A ATOM 21 C LIG 1 6.200 0.431 0.358 0.00 0.00 +0.091 A ATOM 22 C LIG 1 5.920 1.737 -0.044 0.00 0.00 +0.124 A ATOM 23 C LIG 1 4.945 1.959 -1.019 0.00 0.00 +0.051 A ATOM 24 C LIG 1 4.255 0.888 -1.602 0.00 0.00 -0.023 A ATOM 25 C LIG 1 4.546 -0.420 -1.182 0.00 0.00 +0.051 A BRANCH 20 27 ATOM 26 C LIG 1 5.196 -3.008 -0.241 0.00 0.00 +0.277 C ATOM 27 O LIG 1 5.879 -1.876 0.286 0.00 0.00 -0.495 OA ENDBRANCH 20 27 BRANCH 22 28 ATOM 28 O LIG 1 6.514 2.873 0.435 0.00 0.00 -0.495 OA ATOM 29 C LIG 1 7.541 2.697 1.404 0.00 0.00 +0.277 C ENDBRANCH 22 28 ENDBRANCH 19 24 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 30 ATOM 30 C LIG 1 -2.795 2.567 -0.031 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 N LIG 1 -4.082 2.476 -0.684 0.00 0.00 -0.313 N ATOM 32 C LIG 1 -5.305 2.216 -0.051 0.00 0.00 +0.204 A ATOM 33 N LIG 1 -5.572 2.046 1.193 0.00 0.00 -0.268 NA ATOM 34 H LIG 1 -4.725 2.135 1.750 0.00 0.00 +0.190 HD ATOM 35 N LIG 1 -6.228 2.165 -1.100 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -7.609 1.796 -0.915 0.00 0.00 +0.152 C ATOM 37 C LIG 1 -5.581 2.336 -2.312 0.00 0.00 +0.106 A ATOM 38 C LIG 1 -4.280 2.532 -2.062 0.00 0.00 +0.107 A ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 8