REMARK Name = BDB001431 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.165 1.093 0.340 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -1.115 1.824 -0.376 0.00 0.00 +0.193 C ATOM 3 C LIG 1 0.034 0.840 -0.636 0.00 0.00 +0.245 C ATOM 4 O LIG 1 0.343 0.556 -1.800 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 0.749 0.329 0.451 0.00 0.00 -0.268 N ATOM 6 C LIG 1 0.518 0.700 1.813 0.00 0.00 +0.049 A ATOM 7 C LIG 1 -0.758 0.908 2.366 0.00 0.00 +0.059 A ATOM 8 C LIG 1 -0.904 1.283 3.716 0.00 0.00 +0.029 A ATOM 9 C LIG 1 0.214 1.482 4.517 0.00 0.00 +0.014 A ATOM 10 C LIG 1 1.484 1.294 3.989 0.00 0.00 +0.016 A ATOM 11 I LIG 1 -0.013 2.061 6.496 0.00 0.00 -0.044 I ATOM 12 C LIG 1 1.631 0.904 2.653 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -2.023 0.651 1.643 0.00 0.00 +0.250 C ATOM 14 O LIG 1 -2.917 0.063 2.250 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 15 ATOM 15 C LIG 1 -0.731 3.180 0.217 0.00 0.00 -0.018 A ATOM 16 C LIG 1 -1.661 3.936 0.954 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -1.318 5.183 1.483 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.047 5.703 1.260 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 0.378 7.237 1.910 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 0.878 4.992 0.501 0.00 0.00 +0.020 A ATOM 21 C LIG 1 0.535 3.744 -0.027 0.00 0.00 +0.007 A ENDBRANCH 2 15 BRANCH 1 22 ATOM 22 C LIG 1 -3.340 0.665 -0.424 0.00 0.00 +0.144 C BRANCH 22 25 ATOM 23 C LIG 1 -3.334 0.758 -3.474 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -3.037 -0.499 -2.703 0.00 0.00 -0.044 A ATOM 25 C LIG 1 -3.058 -0.549 -1.292 0.00 0.00 -0.027 A ATOM 26 C LIG 1 -2.805 -1.779 -0.652 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -2.505 -2.929 -1.383 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -2.457 -2.864 -2.769 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 -2.074 -4.273 -3.679 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 -2.723 -1.665 -3.427 0.00 0.00 +0.023 A ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 31 ATOM 31 C LIG 1 1.781 -0.678 0.143 0.00 0.00 +0.129 C BRANCH 31 32 ATOM 32 C LIG 1 1.149 -2.067 -0.117 0.00 0.00 +0.104 C BRANCH 32 33 ATOM 33 N LIG 1 2.052 -3.161 -0.490 0.00 0.00 -0.296 NA ATOM 34 C LIG 1 2.959 -3.593 0.582 0.00 0.00 +0.112 C ATOM 35 C LIG 1 4.092 -4.467 0.021 0.00 0.00 +0.175 C ATOM 36 O LIG 1 4.942 -3.751 -0.885 0.00 0.00 -0.377 OA ATOM 37 C LIG 1 4.261 -2.715 -1.607 0.00 0.00 +0.175 C ATOM 38 C LIG 1 2.752 -2.963 -1.770 0.00 0.00 +0.112 C ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 6