REMARK Name = BDB036652 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.694 -1.289 -0.669 0.00 0.00 +0.142 A ATOM 2 C LIG 1 2.328 -0.165 -0.079 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.106 1.114 -0.609 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.251 1.206 -1.706 0.00 0.00 +0.171 A ATOM 5 C LIG 1 0.609 0.137 -2.306 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -0.146 0.747 -3.346 0.00 0.00 +0.188 A ATOM 7 N LIG 1 0.063 2.068 -3.391 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 0.922 2.354 -2.349 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 0.846 -1.148 -1.782 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 1.421 -3.666 -0.646 0.00 0.00 +0.277 C ATOM 11 O LIG 1 1.975 -2.494 -0.059 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 3.205 -0.395 1.014 0.00 0.00 -0.297 N ATOM 13 H LIG 1 2.985 -1.285 1.464 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 4.204 0.369 1.509 0.00 0.00 +0.119 A ATOM 15 N LIG 1 4.909 1.286 0.773 0.00 0.00 -0.264 N ATOM 16 H LIG 1 4.803 1.500 -0.210 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 5.871 1.921 1.468 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 5.814 1.335 2.665 0.00 0.00 +0.068 A ATOM 19 C LIG 1 4.806 0.356 2.746 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 6.757 1.716 3.834 0.00 0.00 +0.040 C ATOM 21 C LIG 1 8.246 1.732 3.596 0.00 0.00 +0.010 C ATOM 22 C LIG 1 7.639 0.659 4.452 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -1.025 0.206 -4.277 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -1.475 0.903 -4.870 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -2.051 -1.086 -3.989 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -3.123 -0.998 -4.960 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -1.227 -2.275 -3.941 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.775 -0.766 -2.396 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -3.336 0.497 -2.138 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -3.862 0.764 -0.865 0.00 0.00 +0.058 A ATOM 31 C LIG 1 -3.831 -0.198 0.159 0.00 0.00 +0.011 A ATOM 32 C LIG 1 -3.285 -1.452 -0.123 0.00 0.00 +0.058 A ATOM 33 C LIG 1 -2.787 -1.745 -1.398 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -4.363 0.118 1.486 0.00 0.00 +0.113 A ATOM 35 N LIG 1 -4.962 1.291 1.764 0.00 0.00 -0.152 NA ATOM 36 N LIG 1 -5.287 1.150 3.062 0.00 0.00 -0.186 N ATOM 37 C LIG 1 -5.936 2.214 3.788 0.00 0.00 +0.197 C ATOM 38 N LIG 1 -4.948 0.002 3.673 0.00 0.00 -0.160 NA ATOM 39 C LIG 1 -4.361 -0.659 2.671 0.00 0.00 +0.164 A ENDBRANCH 31 34 BRANCH 29 40 ATOM 40 O LIG 1 -3.347 1.406 -3.164 0.00 0.00 -0.493 OA ATOM 41 C LIG 1 -3.689 2.754 -2.858 0.00 0.00 +0.277 C ENDBRANCH 29 40 BRANCH 33 42 ATOM 42 O LIG 1 -2.264 -2.997 -1.564 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 -3.263 -3.902 -2.044 0.00 0.00 +0.277 C ENDBRANCH 33 42 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10