REMARK Name = BDB034023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.552 -0.850 -2.346 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.743 -1.317 -2.199 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -1.052 -2.064 -2.808 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.938 0.221 -1.883 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.490 -1.824 -3.089 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 2.452 -0.430 -4.873 0.00 0.00 +0.213 C ATOM 7 N LIG 1 2.603 -1.081 -3.669 0.00 0.00 -0.304 N ATOM 8 H LIG 1 3.251 -0.676 -2.994 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 1.485 -0.602 -5.607 0.00 0.00 -0.276 OA BRANCH 6 11 ATOM 10 C LIG 1 3.447 1.182 -6.536 0.00 0.00 +0.013 C ATOM 11 C LIG 1 3.607 0.499 -5.189 0.00 0.00 +0.092 C ENDBRANCH 6 11 ENDBRANCH 5 7 BRANCH 5 12 ATOM 12 C LIG 1 1.954 -2.940 -2.145 0.00 0.00 +0.094 C BRANCH 12 13 ATOM 13 C LIG 1 2.725 -2.417 -0.968 0.00 0.00 +0.082 A ATOM 14 S LIG 1 2.081 -2.532 0.617 0.00 0.00 -0.072 S ATOM 15 C LIG 1 3.467 -1.725 1.240 0.00 0.00 +0.039 A ATOM 16 C LIG 1 4.337 -1.442 0.188 0.00 0.00 +0.078 A ATOM 17 C LIG 1 5.550 -0.786 0.474 0.00 0.00 +0.029 A ATOM 18 C LIG 1 5.856 -0.429 1.794 0.00 0.00 +0.006 A ATOM 19 C LIG 1 4.975 -0.712 2.844 0.00 0.00 -0.044 A ATOM 20 C LIG 1 3.763 -1.370 2.568 0.00 0.00 +0.021 A ATOM 21 N LIG 1 3.907 -1.845 -1.067 0.00 0.00 -0.244 NA BRANCH 19 22 ATOM 22 C LIG 1 5.297 -0.322 4.278 0.00 0.00 +0.013 C ATOM 23 C LIG 1 5.432 1.195 4.432 0.00 0.00 +0.012 C ATOM 24 C LIG 1 6.552 -1.036 4.786 0.00 0.00 +0.012 C ENDBRANCH 19 22 ENDBRANCH 12 13 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 2 25 ATOM 25 C LIG 1 -1.769 -0.545 -1.486 0.00 0.00 +0.093 C BRANCH 25 26 ATOM 26 C LIG 1 -2.654 0.260 -2.490 0.00 0.00 +0.011 C ATOM 27 C LIG 1 -3.733 1.095 -1.762 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -4.257 2.293 -2.559 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -4.159 2.063 -4.057 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -2.712 1.845 -4.491 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -1.840 1.175 -3.423 0.00 0.00 +0.005 C ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 -2.602 -1.528 -0.617 0.00 0.00 +0.126 C BRANCH 32 33 ATOM 33 N LIG 1 -3.192 -0.928 0.566 0.00 0.00 -0.313 N ATOM 34 H LIG 1 -4.130 -0.559 0.505 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 -2.458 -0.742 1.719 0.00 0.00 +0.219 C ATOM 36 O LIG 1 -1.299 -1.132 1.824 0.00 0.00 -0.275 OA BRANCH 35 37 ATOM 37 C LIG 1 -3.193 -0.023 2.850 0.00 0.00 +0.050 C ATOM 38 C LIG 1 -3.637 1.395 2.435 0.00 0.00 +0.031 C ATOM 39 C LIG 1 -4.326 2.086 3.621 0.00 0.00 +0.085 C ATOM 40 N LIG 1 -4.408 1.201 4.799 0.00 0.00 -0.302 NA ATOM 41 C LIG 1 -3.039 0.836 5.215 0.00 0.00 +0.085 C ATOM 42 C LIG 1 -5.141 -0.029 4.439 0.00 0.00 +0.085 C ATOM 43 C LIG 1 -2.279 0.128 4.088 0.00 0.00 +0.031 C ATOM 44 C LIG 1 -4.449 -0.796 3.303 0.00 0.00 +0.031 C ENDBRANCH 35 37 ENDBRANCH 32 33 ENDBRANCH 25 32 ENDBRANCH 2 25 TORSDOF 11