REMARK Name = BDB006197 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.376 -0.525 -0.177 0.00 0.00 +0.193 C ATOM 2 N LIG 1 -1.781 -1.742 -0.998 0.00 0.00 -0.242 N ATOM 3 C LIG 1 -0.656 -2.451 -1.499 0.00 0.00 +0.273 C ATOM 4 O LIG 1 -0.603 -3.487 -2.142 0.00 0.00 -0.268 OA ATOM 5 C LIG 1 0.485 -1.649 -1.122 0.00 0.00 +0.154 A ATOM 6 N LIG 1 1.773 -1.678 -1.429 0.00 0.00 -0.161 NA ATOM 7 N LIG 1 2.289 -0.625 -0.721 0.00 0.00 -0.232 N ATOM 8 C LIG 1 1.273 0.205 -0.209 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.116 -0.533 -0.390 0.00 0.00 +0.045 A ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 -3.150 -2.115 -1.237 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -4.223 -1.401 -0.674 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -5.555 -1.758 -0.925 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 -6.822 -0.838 -0.205 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -5.844 -2.838 -1.745 0.00 0.00 +0.142 A ATOM 15 F LIG 1 -7.111 -3.194 -2.000 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -4.813 -3.564 -2.316 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -3.482 -3.204 -2.063 0.00 0.00 +0.026 A ENDBRANCH 2 10 BRANCH 1 18 ATOM 18 C LIG 1 -1.868 0.798 -0.793 0.00 0.00 -0.008 A ATOM 19 C LIG 1 -2.479 1.805 -0.019 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -2.926 2.997 -0.602 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.773 3.206 -1.968 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.318 4.674 -2.677 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -2.181 2.230 -2.761 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -1.736 1.039 -2.181 0.00 0.00 +0.008 A ENDBRANCH 1 18 BRANCH 7 25 ATOM 25 C LIG 1 3.691 -0.459 -0.703 0.00 0.00 +0.107 A ATOM 26 C LIG 1 4.402 -0.411 0.505 0.00 0.00 +0.145 A ATOM 27 C LIG 1 5.788 -0.223 0.454 0.00 0.00 +0.048 A ATOM 28 C LIG 1 6.452 -0.141 -0.775 0.00 0.00 +0.004 A ATOM 29 C LIG 1 5.745 -0.266 -1.968 0.00 0.00 +0.002 A ATOM 30 C LIG 1 4.364 -0.439 -1.935 0.00 0.00 +0.031 A BRANCH 26 31 ATOM 31 O LIG 1 3.696 -0.628 1.658 0.00 0.00 -0.493 OA ATOM 32 C LIG 1 4.438 -0.835 2.853 0.00 0.00 +0.277 C ENDBRANCH 26 31 ENDBRANCH 7 25 BRANCH 8 33 ATOM 33 C LIG 1 1.414 1.634 0.261 0.00 0.00 +0.032 C ATOM 34 C LIG 1 2.099 2.527 -0.773 0.00 0.00 +0.014 C ATOM 35 C LIG 1 2.024 1.812 1.644 0.00 0.00 +0.014 C ENDBRANCH 8 33 BRANCH 1 36 ATOM 36 C LIG 1 -1.658 -0.767 1.339 0.00 0.00 +0.341 C ATOM 37 O LIG 1 -2.432 -1.606 1.787 0.00 0.00 -0.248 OA BRANCH 36 38 ATOM 38 O LIG 1 -0.958 0.101 2.134 0.00 0.00 -0.463 OA BRANCH 38 40 ATOM 39 C LIG 1 -2.309 0.730 4.041 0.00 0.00 +0.048 C ATOM 40 C LIG 1 -1.115 -0.067 3.551 0.00 0.00 +0.229 C ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 1 36 TORSDOF 8