REMARK Name = BDB010491 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.432 0.731 0.069 0.00 0.00 +0.150 A ATOM 2 C LIG 1 0.189 0.642 0.704 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.064 1.027 2.035 0.00 0.00 +0.186 A ATOM 4 N LIG 1 -1.219 0.940 2.475 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 -1.922 0.599 1.422 0.00 0.00 +0.201 A ATOM 6 N LIG 1 1.078 1.460 2.800 0.00 0.00 -0.190 NA ATOM 7 C LIG 1 2.217 1.515 2.107 0.00 0.00 +0.274 A ATOM 8 N LIG 1 -1.093 0.252 0.367 0.00 0.00 -0.307 N ATOM 9 N LIG 1 2.453 1.199 0.818 0.00 0.00 -0.195 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 -3.280 0.522 1.358 0.00 0.00 -0.289 N ATOM 11 C LIG 1 -4.064 1.507 0.539 0.00 0.00 +0.132 C ATOM 12 C LIG 1 -5.275 2.068 1.335 0.00 0.00 +0.187 C ATOM 13 O LIG 1 -6.143 1.040 1.839 0.00 0.00 -0.376 OA ATOM 14 C LIG 1 -5.429 -0.067 2.409 0.00 0.00 +0.179 C ATOM 15 C LIG 1 -3.936 0.194 2.644 0.00 0.00 +0.136 C BRANCH 11 16 ATOM 16 C LIG 1 -3.264 2.660 -0.059 0.00 0.00 -0.025 A ATOM 17 C LIG 1 -3.214 2.832 -1.453 0.00 0.00 +0.005 A ATOM 18 C LIG 1 -2.489 3.884 -2.016 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -1.809 4.782 -1.196 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -1.856 4.632 0.188 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -2.584 3.584 0.753 0.00 0.00 +0.005 A ENDBRANCH 11 16 ENDBRANCH 5 10 BRANCH 7 22 ATOM 22 S LIG 1 3.623 2.124 3.014 0.00 0.00 +0.034 S ATOM 23 O LIG 1 4.096 1.070 3.901 0.00 0.00 -0.166 OA ATOM 24 O LIG 1 3.306 3.447 3.532 0.00 0.00 -0.166 OA BRANCH 22 25 ATOM 25 C LIG 1 4.882 2.353 1.781 0.00 0.00 +0.203 C BRANCH 25 26 ATOM 26 C LIG 1 6.191 2.736 2.443 0.00 0.00 +0.179 C BRANCH 26 27 ATOM 27 O LIG 1 6.859 1.583 2.949 0.00 0.00 -0.393 OA ATOM 28 H LIG 1 6.308 1.208 3.667 0.00 0.00 +0.209 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 7 22 BRANCH 1 29 ATOM 29 N LIG 1 1.655 0.409 -1.264 0.00 0.00 -0.324 N ATOM 30 H LIG 1 1.098 -0.371 -1.577 0.00 0.00 +0.148 HD BRANCH 29 32 ATOM 31 C LIG 1 3.455 1.818 -2.148 0.00 0.00 +0.028 C ATOM 32 C LIG 1 3.034 0.395 -1.764 0.00 0.00 +0.072 C BRANCH 32 33 ATOM 33 C LIG 1 3.120 -0.491 -3.013 0.00 0.00 +0.009 C ATOM 34 C LIG 1 4.545 -0.821 -3.542 0.00 0.00 +0.005 C ATOM 35 C LIG 1 4.012 -2.221 -3.903 0.00 0.00 +0.001 C ATOM 36 C LIG 1 2.954 -2.023 -2.801 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 1 29 BRANCH 8 37 ATOM 37 C LIG 1 -1.521 -0.411 -0.848 0.00 0.00 +0.128 C BRANCH 37 38 ATOM 38 C LIG 1 -1.587 -1.956 -0.803 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -2.745 -2.474 0.066 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -2.857 -3.997 0.006 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -1.544 -4.673 0.419 0.00 0.00 -0.014 C ATOM 42 C LIG 1 -1.660 -6.192 0.305 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -0.376 -4.153 -0.427 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -0.274 -2.628 -0.379 0.00 0.00 +0.005 C ENDBRANCH 37 38 ENDBRANCH 8 37 TORSDOF 11