REMARK Name = BDB023218 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.573 2.285 -1.169 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -1.891 2.334 -0.210 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 -0.390 1.621 -1.513 0.00 0.00 +0.298 C ATOM 4 O LIG 1 -0.107 1.341 -2.668 0.00 0.00 -0.265 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.434 1.283 -0.367 0.00 0.00 +0.192 A ATOM 6 O LIG 1 1.608 0.609 -0.606 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 2.212 0.384 0.590 0.00 0.00 +0.140 A ATOM 8 C LIG 1 1.443 0.902 1.618 0.00 0.00 +0.056 A ATOM 9 C LIG 1 1.922 0.754 2.924 0.00 0.00 +0.136 A ATOM 10 C LIG 1 3.137 0.099 3.152 0.00 0.00 +0.062 A ATOM 11 C LIG 1 3.893 -0.424 2.093 0.00 0.00 +0.036 A ATOM 12 F LIG 1 1.228 1.239 3.963 0.00 0.00 -0.205 F ATOM 13 C LIG 1 3.429 -0.272 0.774 0.00 0.00 +0.070 A ATOM 14 C LIG 1 0.304 1.484 1.000 0.00 0.00 +0.066 A BRANCH 11 15 ATOM 15 N LIG 1 5.124 -1.068 2.345 0.00 0.00 -0.324 N ATOM 16 C LIG 1 5.810 -2.006 1.499 0.00 0.00 +0.143 C ATOM 17 C LIG 1 6.670 -2.367 2.720 0.00 0.00 +0.200 C ATOM 18 F LIG 1 6.920 -3.683 2.917 0.00 0.00 -0.242 F ATOM 19 C LIG 1 5.520 -1.759 3.540 0.00 0.00 +0.143 C ENDBRANCH 11 15 ENDBRANCH 3 5 BRANCH 1 20 ATOM 20 S LIG 1 -2.809 2.568 -2.240 0.00 0.00 +0.078 S ATOM 21 O LIG 1 -2.311 3.419 -3.299 0.00 0.00 -0.150 OA ATOM 22 O LIG 1 -3.944 2.986 -1.441 0.00 0.00 -0.150 OA BRANCH 20 24 ATOM 23 C LIG 1 -3.535 -0.078 -2.048 0.00 0.00 +0.147 A ATOM 24 C LIG 1 -3.191 0.973 -2.902 0.00 0.00 +0.150 A ATOM 25 C LIG 1 -3.155 0.778 -4.287 0.00 0.00 +0.032 A ATOM 26 C LIG 1 -3.458 -0.477 -4.816 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -3.783 -1.534 -3.965 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -3.813 -1.339 -2.583 0.00 0.00 +0.047 A BRANCH 23 29 ATOM 29 O LIG 1 -3.508 0.098 -0.689 0.00 0.00 -0.490 OA BRANCH 29 31 ATOM 30 C LIG 1 -4.771 0.529 1.288 0.00 0.00 +0.048 C ATOM 31 C LIG 1 -4.816 -0.045 -0.116 0.00 0.00 +0.226 C ENDBRANCH 29 31 ENDBRANCH 23 29 ENDBRANCH 20 24 ENDBRANCH 1 20 TORSDOF 6