REMARK Name = BDB036685 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.247 -2.108 -2.085 0.00 0.00 +0.142 A ATOM 2 C LIG 1 3.784 -1.367 -0.995 0.00 0.00 +0.078 A ATOM 3 C LIG 1 3.036 -1.217 0.182 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.775 -1.805 0.206 0.00 0.00 +0.171 A ATOM 5 C LIG 1 1.220 -2.518 -0.838 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -0.056 -2.902 -0.347 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -0.251 -2.460 0.899 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 0.900 -1.775 1.245 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.967 -2.684 -2.019 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.592 -2.895 -4.319 0.00 0.00 +0.277 C ATOM 11 O LIG 1 4.087 -2.207 -3.176 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 5.073 -0.792 -1.159 0.00 0.00 -0.297 N ATOM 13 H LIG 1 5.521 -1.192 -1.986 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 5.629 0.264 -0.521 0.00 0.00 +0.119 A ATOM 15 N LIG 1 6.963 0.542 -0.697 0.00 0.00 -0.264 N ATOM 16 H LIG 1 7.632 0.024 -1.251 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 7.394 1.625 -0.027 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 6.294 2.053 0.592 0.00 0.00 +0.068 A ATOM 19 C LIG 1 5.167 1.256 0.314 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 6.267 3.316 1.490 0.00 0.00 +0.040 C ATOM 21 C LIG 1 5.909 3.177 2.948 0.00 0.00 +0.010 C ATOM 22 C LIG 1 7.323 3.485 2.552 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -0.986 -3.626 -1.080 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -0.860 -3.733 -2.082 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -2.590 -3.814 -0.627 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -2.585 -4.573 0.607 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -3.269 -4.333 -1.799 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.192 -2.165 -0.364 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.923 -1.167 -1.314 0.00 0.00 +0.152 A ATOM 30 C LIG 1 -3.378 0.144 -1.078 0.00 0.00 +0.071 A ATOM 31 C LIG 1 -4.125 0.485 0.060 0.00 0.00 +0.044 A ATOM 32 C LIG 1 -4.411 -0.542 0.966 0.00 0.00 +0.071 A ATOM 33 C LIG 1 -3.936 -1.848 0.771 0.00 0.00 +0.152 A BRANCH 31 34 ATOM 34 N LIG 1 -4.596 1.815 0.282 0.00 0.00 -0.268 N ATOM 35 C LIG 1 -5.361 2.203 1.459 0.00 0.00 +0.079 C ATOM 36 C LIG 1 -4.468 2.446 2.677 0.00 0.00 +0.028 C ATOM 37 C LIG 1 -6.053 3.487 1.017 0.00 0.00 +0.032 C ATOM 38 C LIG 1 -5.050 4.125 0.076 0.00 0.00 +0.098 C ATOM 39 C LIG 1 -4.354 2.933 -0.539 0.00 0.00 +0.220 C ATOM 40 O LIG 1 -3.689 3.017 -1.561 0.00 0.00 -0.275 OA ENDBRANCH 31 34 BRANCH 29 41 ATOM 41 O LIG 1 -2.212 -1.525 -2.433 0.00 0.00 -0.493 OA ATOM 42 C LIG 1 -2.143 -0.588 -3.504 0.00 0.00 +0.277 C ENDBRANCH 29 41 BRANCH 33 43 ATOM 43 O LIG 1 -4.336 -2.800 1.669 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -3.586 -2.712 2.884 0.00 0.00 +0.277 C ENDBRANCH 33 43 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10