REMARK Name = BDB036607 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.666 -4.251 2.091 0.00 0.00 -0.196 N ATOM 2 H LIG 1 0.389 -4.549 3.026 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 2.251 -1.167 -1.159 0.00 0.00 +0.142 A ATOM 4 C LIG 1 2.646 0.028 -0.502 0.00 0.00 +0.078 A ATOM 5 C LIG 1 2.560 0.112 0.893 0.00 0.00 +0.076 A ATOM 6 C LIG 1 2.081 -1.009 1.568 0.00 0.00 +0.171 A ATOM 7 C LIG 1 1.677 -2.187 0.965 0.00 0.00 +0.068 A ATOM 8 C LIG 1 1.242 -2.986 2.059 0.00 0.00 +0.188 A ATOM 9 N LIG 1 1.427 -2.358 3.226 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 1.933 -1.113 2.913 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 1.779 -2.277 -0.436 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 2.056 -2.325 -3.243 0.00 0.00 +0.277 C ATOM 13 O LIG 1 2.365 -1.129 -2.534 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 3.124 1.098 -1.305 0.00 0.00 -0.297 N ATOM 15 H LIG 1 2.941 0.886 -2.289 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 3.938 2.127 -0.971 0.00 0.00 +0.119 A ATOM 17 N LIG 1 4.152 3.144 -1.869 0.00 0.00 -0.264 N ATOM 18 H LIG 1 3.743 3.250 -2.789 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 4.987 4.102 -1.432 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 5.335 3.665 -0.222 0.00 0.00 +0.068 A ATOM 21 C LIG 1 4.714 2.448 0.119 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 6.313 4.434 0.703 0.00 0.00 +0.040 C ATOM 23 C LIG 1 7.592 3.769 1.145 0.00 0.00 +0.010 C ATOM 24 C LIG 1 7.639 4.891 0.150 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 4 14 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 S LIG 1 -0.412 -4.831 0.943 0.00 0.00 +0.081 S ATOM 26 O LIG 1 0.372 -5.174 -0.225 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -1.213 -5.849 1.593 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -1.499 -3.470 0.584 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.085 -2.759 1.647 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -2.858 -1.623 1.364 0.00 0.00 +0.051 A ATOM 31 C LIG 1 -3.058 -1.185 0.045 0.00 0.00 -0.036 A ATOM 32 C LIG 1 -2.499 -1.929 -0.998 0.00 0.00 +0.051 A ATOM 33 C LIG 1 -1.747 -3.077 -0.734 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -3.842 0.080 -0.267 0.00 0.00 +0.033 C ATOM 35 C LIG 1 -3.172 1.338 0.328 0.00 0.00 +0.092 C ATOM 36 N LIG 1 -3.844 2.603 -0.014 0.00 0.00 -0.296 NA ATOM 37 C LIG 1 -5.242 2.436 -0.440 0.00 0.00 +0.084 C ATOM 38 C LIG 1 -5.955 1.355 0.368 0.00 0.00 +0.016 C ATOM 39 C LIG 1 -5.315 -0.021 0.167 0.00 0.00 +0.010 C BRANCH 36 40 ATOM 40 C LIG 1 -3.091 3.418 -0.995 0.00 0.00 +0.156 C BRANCH 40 41 ATOM 41 C LIG 1 -1.799 4.069 -0.475 0.00 0.00 +0.355 C ATOM 42 F LIG 1 -2.091 5.067 0.397 0.00 0.00 -0.208 F ATOM 43 F LIG 1 -1.150 4.651 -1.520 0.00 0.00 -0.208 F ENDBRANCH 40 41 ENDBRANCH 36 40 ENDBRANCH 31 34 BRANCH 29 44 ATOM 44 O LIG 1 -1.865 -3.227 2.915 0.00 0.00 -0.493 OA ATOM 45 C LIG 1 -2.263 -2.409 4.011 0.00 0.00 +0.277 C ENDBRANCH 29 44 BRANCH 33 46 ATOM 46 O LIG 1 -1.222 -3.717 -1.823 0.00 0.00 -0.493 OA ATOM 47 C LIG 1 -2.111 -4.742 -2.278 0.00 0.00 +0.277 C ENDBRANCH 33 46 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 12