REMARK Name = BDB063789 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.003 -2.071 0.047 0.00 0.00 -0.207 NA ATOM 2 H LIG 1 -0.612 -2.577 0.688 0.00 0.00 +0.145 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 -4.134 -0.059 -1.073 0.00 0.00 +0.063 C ATOM 4 C LIG 1 -3.026 -1.073 -1.084 0.00 0.00 +0.042 C ATOM 5 N LIG 1 -1.690 -0.706 -0.861 0.00 0.00 -0.242 N ATOM 6 C LIG 1 -1.165 0.561 -0.592 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -0.047 0.925 -0.961 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.732 -1.755 -1.176 0.00 0.00 +0.230 C ATOM 9 S LIG 1 -1.699 -3.210 -1.685 0.00 0.00 -0.068 S ATOM 10 C LIG 1 -3.219 -2.360 -1.462 0.00 0.00 +0.095 C BRANCH 6 11 ATOM 11 C LIG 1 -1.907 1.494 0.284 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -2.409 1.060 1.518 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -3.060 1.967 2.355 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -3.193 3.302 1.970 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -2.666 3.739 0.753 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -2.012 2.838 -0.087 0.00 0.00 +0.013 A ENDBRANCH 6 11 BRANCH 10 17 ATOM 17 N LIG 1 -4.419 -2.999 -1.744 0.00 0.00 -0.276 N ATOM 18 H LIG 1 -4.210 -3.926 -2.134 0.00 0.00 +0.167 HD BRANCH 17 19 ATOM 19 N LIG 1 -5.426 -3.038 -0.754 0.00 0.00 -0.256 NA ATOM 20 H LIG 1 -5.864 -2.123 -0.632 0.00 0.00 +0.140 HD ATOM 21 H LIG 1 -5.045 -3.306 0.157 0.00 0.00 +0.140 HD ENDBRANCH 17 19 ENDBRANCH 10 17 ENDBRANCH 1 8 BRANCH 1 22 ATOM 22 N LIG 1 1.198 -2.791 -0.163 0.00 0.00 -0.123 NA ATOM 23 H LIG 1 1.108 -3.752 -0.517 0.00 0.00 +0.168 HD BRANCH 22 24 ATOM 24 S LIG 1 2.193 -2.739 1.241 0.00 0.00 +0.071 S ATOM 25 O LIG 1 1.406 -2.339 2.388 0.00 0.00 -0.152 OA ATOM 26 O LIG 1 2.936 -3.981 1.229 0.00 0.00 -0.152 OA BRANCH 24 27 ATOM 27 C LIG 1 3.308 -1.420 0.835 0.00 0.00 +0.109 A ATOM 28 C LIG 1 2.768 -0.174 0.505 0.00 0.00 +0.056 A ATOM 29 C LIG 1 3.614 0.854 0.115 0.00 0.00 +0.068 A ATOM 30 C LIG 1 4.998 0.659 0.098 0.00 0.00 +0.066 A ATOM 31 N LIG 1 5.838 1.707 -0.283 0.00 0.00 -0.316 N ATOM 32 H LIG 1 6.843 1.593 -0.292 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 5.373 2.947 -0.667 0.00 0.00 +0.314 A ATOM 34 C LIG 1 3.834 3.148 -0.685 0.00 0.00 +0.314 A ATOM 35 O LIG 1 3.336 4.205 -1.047 0.00 0.00 -0.262 OA ATOM 36 O LIG 1 6.139 3.847 -0.984 0.00 0.00 -0.262 OA ATOM 37 C LIG 1 5.540 -0.578 0.454 0.00 0.00 +0.030 A ATOM 38 N LIG 1 3.068 2.078 -0.278 0.00 0.00 -0.316 N ATOM 39 H LIG 1 2.060 2.194 -0.329 0.00 0.00 +0.169 HD ATOM 40 C LIG 1 4.690 -1.630 0.816 0.00 0.00 +0.031 A ENDBRANCH 24 27 ENDBRANCH 22 24 ENDBRANCH 1 22 TORSDOF 7