REMARK Name = BDB030498 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.162 -1.022 0.557 0.00 0.00 +0.159 A ATOM 2 C LIG 1 -1.154 -0.583 0.457 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -1.482 0.669 0.820 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -2.118 -1.477 -0.003 0.00 0.00 +0.163 A ATOM 5 N LIG 1 -1.781 -2.742 -0.329 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -0.489 -3.074 -0.207 0.00 0.00 +0.225 A ATOM 7 N LIG 1 0.504 -2.275 0.209 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 1.153 -0.103 0.965 0.00 0.00 -0.326 N ATOM 9 H LIG 1 0.800 0.420 1.766 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.493 -0.641 1.193 0.00 0.00 +0.109 C BRANCH 10 14 ATOM 11 N LIG 1 5.887 0.740 0.290 0.00 0.00 -0.292 NA ATOM 12 C LIG 1 5.650 -0.603 0.858 0.00 0.00 +0.116 C ATOM 13 C LIG 1 4.620 -1.481 0.113 0.00 0.00 +0.133 C ATOM 14 C LIG 1 3.295 -0.737 -0.122 0.00 0.00 +0.037 C ATOM 15 C LIG 1 3.575 0.644 -0.742 0.00 0.00 +0.023 C ATOM 16 C LIG 1 4.619 1.447 0.043 0.00 0.00 +0.085 C BRANCH 13 17 ATOM 17 O LIG 1 5.176 -1.906 -1.136 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 4.498 -2.432 -1.596 0.00 0.00 +0.210 HD ENDBRANCH 13 17 BRANCH 11 19 ATOM 19 C LIG 1 6.721 0.659 -0.942 0.00 0.00 +0.180 C BRANCH 19 23 ATOM 20 N LIG 1 7.794 2.696 -0.121 0.00 0.00 -0.328 N ATOM 21 H LIG 1 8.105 3.647 -0.257 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 7.344 2.443 0.752 0.00 0.00 +0.145 HD ATOM 23 C LIG 1 7.379 2.013 -1.233 0.00 0.00 +0.225 C ATOM 24 O LIG 1 7.576 2.452 -2.360 0.00 0.00 -0.275 OA ENDBRANCH 19 23 ENDBRANCH 11 19 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 25 ATOM 25 N LIG 1 -3.486 -1.076 -0.086 0.00 0.00 -0.305 N BRANCH 25 26 ATOM 26 C LIG 1 -4.479 -2.178 -0.169 0.00 0.00 +0.075 C ATOM 27 C LIG 1 -4.796 -3.014 1.044 0.00 0.00 +0.024 C ATOM 28 C LIG 1 -5.825 -2.071 0.497 0.00 0.00 +0.024 C ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 C LIG 1 -3.671 -0.006 -1.084 0.00 0.00 +0.145 C BRANCH 29 30 ATOM 30 C LIG 1 -4.808 0.894 -0.705 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -4.799 1.649 0.448 0.00 0.00 +0.119 A ATOM 32 N LIG 1 -5.798 2.480 0.810 0.00 0.00 -0.232 NA ATOM 33 C LIG 1 -6.865 2.567 -0.024 0.00 0.00 +0.234 A ATOM 34 N LIG 1 -6.963 1.853 -1.175 0.00 0.00 -0.232 NA ATOM 35 C LIG 1 -5.933 1.040 -1.485 0.00 0.00 +0.119 A BRANCH 33 36 ATOM 36 C LIG 1 -8.035 3.475 0.376 0.00 0.00 +0.452 C ATOM 37 F LIG 1 -7.662 4.550 1.137 0.00 0.00 -0.163 F ATOM 38 F LIG 1 -8.700 4.013 -0.693 0.00 0.00 -0.163 F ATOM 39 F LIG 1 -8.989 2.824 1.109 0.00 0.00 -0.163 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 4 25 TORSDOF 11