REMARK Name = BDB033192 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.443 1.907 -0.145 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -2.650 0.679 0.569 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -1.108 0.571 0.686 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.575 0.218 2.081 0.00 0.00 +0.025 C ATOM 5 C LIG 1 -0.095 -1.232 2.101 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.017 -1.484 1.166 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 0.972 -0.619 -0.028 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.464 -0.276 -0.425 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.132 2.093 0.412 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.732 2.733 -0.464 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.364 2.955 -0.345 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -2.860 4.207 -0.449 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.728 5.213 -0.629 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.059 5.103 -0.718 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.533 3.848 -0.621 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -5.316 1.506 -0.359 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.021 -0.536 -1.329 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.475 0.748 -1.503 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -5.124 1.164 -2.795 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -5.291 0.296 -3.879 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -5.790 -0.986 -3.673 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -5.926 -1.814 -4.715 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.144 -1.420 -2.405 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.545 -0.828 0.628 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -6.304 -1.046 0.019 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -5.384 -1.666 0.553 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -8.773 -0.259 0.024 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -8.659 1.224 -0.319 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -9.318 -1.073 -1.148 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -8.262 -2.752 2.017 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -7.683 -1.346 1.994 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 2.328 -1.435 1.851 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 3.547 -1.856 0.983 0.00 0.00 +0.132 C ATOM 34 O LIG 1 3.884 -0.769 0.099 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 5.213 -0.843 -0.402 0.00 0.00 +0.180 C ATOM 36 C LIG 1 6.225 -0.561 0.722 0.00 0.00 +0.102 C ATOM 37 C LIG 1 5.706 -1.077 2.071 0.00 0.00 +0.025 C ATOM 38 C LIG 1 4.747 -2.246 1.871 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 N LIG 1 7.512 -1.209 0.386 0.00 0.00 -0.189 NA ATOM 40 H LIG 1 7.557 -2.227 0.464 0.00 0.00 +0.148 HD BRANCH 39 41 ATOM 41 S LIG 1 8.944 -0.478 0.866 0.00 0.00 +0.033 S ATOM 42 O LIG 1 8.682 0.232 2.097 0.00 0.00 -0.158 OA ATOM 43 O LIG 1 9.939 -1.523 0.801 0.00 0.00 -0.158 OA BRANCH 41 44 ATOM 44 C LIG 1 9.228 0.720 -0.457 0.00 0.00 +0.152 C ATOM 45 C LIG 1 9.356 0.061 -1.833 0.00 0.00 +0.056 C ATOM 46 C LIG 1 10.746 -0.511 -2.080 0.00 0.00 +0.161 C ATOM 47 O LIG 1 11.743 0.477 -1.832 0.00 0.00 -0.380 OA ATOM 48 C LIG 1 11.752 0.903 -0.472 0.00 0.00 +0.161 C ATOM 49 C LIG 1 10.440 1.599 -0.140 0.00 0.00 +0.056 C ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 11