REMARK Name = BDB041219 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.194 0.250 -1.212 0.00 0.00 -0.322 N ATOM 2 H LIG 1 0.368 1.023 -1.562 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -1.874 1.051 -2.747 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -1.550 0.497 -1.505 0.00 0.00 +0.165 A ATOM 5 N LIG 1 -2.494 0.124 -0.618 0.00 0.00 -0.207 NA ATOM 6 C LIG 1 -3.773 0.314 -0.979 0.00 0.00 +0.184 A ATOM 7 N LIG 1 -4.192 0.859 -2.128 0.00 0.00 -0.231 NA ATOM 8 C LIG 1 -3.223 1.212 -2.993 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -4.791 -0.098 -0.035 0.00 0.00 +0.148 A ATOM 10 N LIG 1 -4.761 0.158 1.320 0.00 0.00 -0.255 N ATOM 11 N LIG 1 -5.818 -0.367 1.992 0.00 0.00 -0.175 NA ATOM 12 C LIG 1 -6.551 -0.938 1.036 0.00 0.00 +0.180 A ATOM 13 C LIG 1 -5.966 -0.799 -0.236 0.00 0.00 +0.168 A BRANCH 10 14 ATOM 14 C LIG 1 -3.769 0.923 2.076 0.00 0.00 +0.102 C ATOM 15 C LIG 1 -2.850 -0.010 2.864 0.00 0.00 +0.032 C ATOM 16 C LIG 1 -4.419 1.960 2.998 0.00 0.00 +0.032 C ENDBRANCH 10 14 BRANCH 13 17 ATOM 17 O LIG 1 -6.358 -1.241 -1.454 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -7.612 -1.909 -1.456 0.00 0.00 +0.277 C ENDBRANCH 13 17 ENDBRANCH 6 9 BRANCH 3 20 ATOM 19 C LIG 1 -1.200 1.802 -4.896 0.00 0.00 +0.277 C ATOM 20 O LIG 1 -0.847 1.411 -3.575 0.00 0.00 -0.490 OA ENDBRANCH 3 20 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 C LIG 1 0.090 -0.080 0.174 0.00 0.00 +0.138 C BRANCH 21 22 ATOM 22 C LIG 1 1.586 -0.207 0.349 0.00 0.00 -0.030 A ATOM 23 C LIG 1 2.259 -1.343 -0.125 0.00 0.00 +0.006 A ATOM 24 C LIG 1 3.643 -1.465 0.023 0.00 0.00 +0.012 A ATOM 25 C LIG 1 4.386 -0.445 0.631 0.00 0.00 +0.017 A ATOM 26 C LIG 1 3.711 0.683 1.115 0.00 0.00 +0.012 A ATOM 27 C LIG 1 2.326 0.807 0.969 0.00 0.00 +0.006 A BRANCH 25 28 ATOM 28 C LIG 1 5.837 -0.539 0.802 0.00 0.00 +0.141 A ATOM 29 N LIG 1 6.748 -0.862 -0.182 0.00 0.00 -0.333 N ATOM 30 C LIG 1 6.474 -1.099 -1.580 0.00 0.00 +0.150 C ATOM 31 C LIG 1 8.000 -0.852 0.372 0.00 0.00 +0.119 A ATOM 32 C LIG 1 7.828 -0.481 1.692 0.00 0.00 +0.162 A ATOM 33 N LIG 1 6.477 -0.274 1.929 0.00 0.00 -0.224 NA BRANCH 32 34 ATOM 34 C LIG 1 8.867 -0.298 2.759 0.00 0.00 +0.436 C ATOM 35 F LIG 1 8.853 0.953 3.290 0.00 0.00 -0.164 F ATOM 36 F LIG 1 8.713 -1.171 3.790 0.00 0.00 -0.164 F ATOM 37 F LIG 1 10.127 -0.494 2.277 0.00 0.00 -0.164 F ENDBRANCH 32 34 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 9