REMARK Name = BDB036683 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.380 -1.081 2.415 0.00 0.00 +0.142 A ATOM 2 C LIG 1 2.906 -1.252 1.104 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.410 -0.477 0.047 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.414 0.445 0.355 0.00 0.00 +0.171 A ATOM 5 C LIG 1 0.886 0.640 1.616 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -0.085 1.659 1.425 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -0.135 2.048 0.148 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 0.803 1.283 -0.522 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.371 -0.140 2.683 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 2.562 -1.691 4.721 0.00 0.00 +0.277 C ATOM 11 O LIG 1 2.931 -1.917 3.366 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 3.940 -2.212 0.929 0.00 0.00 -0.297 N ATOM 13 H LIG 1 4.006 -2.795 1.766 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 4.881 -2.296 -0.040 0.00 0.00 +0.119 A ATOM 15 N LIG 1 5.676 -3.413 -0.123 0.00 0.00 -0.264 N ATOM 16 H LIG 1 5.639 -4.239 0.459 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 6.577 -3.378 -1.120 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 6.365 -2.183 -1.673 0.00 0.00 +0.068 A ATOM 19 C LIG 1 5.326 -1.469 -1.048 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 7.179 -1.657 -2.882 0.00 0.00 +0.040 C ATOM 21 C LIG 1 8.684 -1.732 -2.844 0.00 0.00 +0.010 C ATOM 22 C LIG 1 7.999 -0.401 -2.732 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -0.890 2.168 2.434 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -0.942 1.688 3.326 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -2.211 3.165 2.162 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -1.703 4.389 1.580 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.934 3.200 3.421 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.218 2.268 1.018 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -3.716 2.858 -0.142 0.00 0.00 +0.152 A ATOM 30 C LIG 1 -4.496 2.110 -1.042 0.00 0.00 +0.075 A ATOM 31 C LIG 1 -4.767 0.751 -0.830 0.00 0.00 +0.076 A ATOM 32 C LIG 1 -4.268 0.181 0.355 0.00 0.00 +0.075 A ATOM 33 C LIG 1 -3.531 0.933 1.282 0.00 0.00 +0.152 A BRANCH 31 34 ATOM 34 N LIG 1 -5.534 -0.051 -1.751 0.00 0.00 -0.197 N ATOM 35 C LIG 1 -5.955 0.387 -3.017 0.00 0.00 +0.272 A ATOM 36 O LIG 1 -5.731 1.468 -3.556 0.00 0.00 -0.266 OA ATOM 37 C LIG 1 -6.758 -0.581 -3.805 0.00 0.00 +0.073 A ATOM 38 C LIG 1 -7.035 -1.799 -3.347 0.00 0.00 +0.027 A ATOM 39 C LIG 1 -6.500 -2.119 -2.025 0.00 0.00 +0.133 A ATOM 40 N LIG 1 -5.809 -1.328 -1.276 0.00 0.00 -0.172 NA ENDBRANCH 31 34 BRANCH 29 41 ATOM 41 O LIG 1 -3.567 4.198 -0.377 0.00 0.00 -0.493 OA ATOM 42 C LIG 1 -2.704 4.442 -1.490 0.00 0.00 +0.277 C ENDBRANCH 29 41 BRANCH 33 43 ATOM 43 O LIG 1 -3.072 0.316 2.420 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -4.155 0.008 3.304 0.00 0.00 +0.277 C ENDBRANCH 33 43 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10