REMARK Name = BDB054741 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.562 1.389 -0.321 0.00 0.00 +0.134 A ATOM 2 C LIG 1 -3.458 2.618 -0.980 0.00 0.00 +0.078 A ATOM 3 C LIG 1 -2.252 2.995 -1.585 0.00 0.00 +0.017 A ATOM 4 C LIG 1 -1.146 2.146 -1.526 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -1.223 0.911 -0.863 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -2.439 0.555 -0.251 0.00 0.00 +0.055 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.055 0.018 -0.790 0.00 0.00 +0.022 A ATOM 8 C LIG 1 -0.048 -1.279 -1.334 0.00 0.00 +0.124 A ATOM 9 N LIG 1 1.006 -2.108 -1.252 0.00 0.00 -0.239 NA ATOM 10 C LIG 1 2.112 -1.652 -0.616 0.00 0.00 +0.122 A ATOM 11 C LIG 1 2.231 -0.393 -0.040 0.00 0.00 +0.008 A ATOM 12 C LIG 1 1.119 0.447 -0.146 0.00 0.00 +0.022 A BRANCH 11 13 ATOM 13 C LIG 1 3.470 0.017 0.627 0.00 0.00 +0.021 A ATOM 14 S LIG 1 3.422 0.846 2.128 0.00 0.00 -0.096 S ATOM 15 C LIG 1 5.126 0.921 2.222 0.00 0.00 +0.050 A ATOM 16 C LIG 1 5.752 0.313 1.150 0.00 0.00 -0.026 A ATOM 17 C LIG 1 4.777 -0.199 0.227 0.00 0.00 +0.021 A BRANCH 16 18 ATOM 18 C LIG 1 7.243 0.218 0.963 0.00 0.00 +0.119 C BRANCH 18 19 ATOM 19 N LIG 1 7.646 -1.184 0.753 0.00 0.00 -0.304 NA ATOM 20 C LIG 1 7.551 -1.966 1.991 0.00 0.00 +0.104 C ATOM 21 C LIG 1 9.018 -1.238 0.240 0.00 0.00 +0.104 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 11 13 BRANCH 8 22 ATOM 22 N LIG 1 -1.163 -1.818 -1.979 0.00 0.00 -0.343 N ATOM 23 H LIG 1 -1.503 -1.205 -2.710 0.00 0.00 +0.144 HD ATOM 24 H LIG 1 -0.886 -2.728 -2.339 0.00 0.00 +0.144 HD ENDBRANCH 8 22 ENDBRANCH 5 7 BRANCH 2 25 ATOM 25 C LIG 1 -4.622 3.525 -1.090 0.00 0.00 +0.245 C ATOM 26 O LIG 1 -5.702 3.156 -1.529 0.00 0.00 -0.270 OA ATOM 27 N LIG 1 -4.411 4.816 -0.681 0.00 0.00 -0.325 N ATOM 28 H LIG 1 -3.609 5.072 -0.119 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 -5.228 5.408 -0.633 0.00 0.00 +0.145 HD ENDBRANCH 2 25 BRANCH 1 30 ATOM 30 O LIG 1 -4.726 1.094 0.336 0.00 0.00 -0.484 OA BRANCH 30 32 ATOM 31 C LIG 1 -5.117 -0.938 1.520 0.00 0.00 +0.056 C ATOM 32 C LIG 1 -5.226 -0.248 0.159 0.00 0.00 +0.193 C BRANCH 32 33 ATOM 33 C LIG 1 -6.649 -0.097 -0.334 0.00 0.00 +0.021 C ATOM 34 C LIG 1 -7.626 -1.024 -0.390 0.00 0.00 +0.084 C BRANCH 34 35 ATOM 35 C LIG 1 -7.561 -2.476 -0.060 0.00 0.00 +0.411 C ATOM 36 F LIG 1 -6.368 -3.034 -0.392 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -7.757 -2.689 1.266 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -8.520 -3.176 -0.722 0.00 0.00 -0.166 F ENDBRANCH 34 35 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 1 30 TORSDOF 10