REMARK Name = BDB036664 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.974 -2.007 2.848 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -0.646 -1.492 3.658 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 3.051 -0.086 1.678 0.00 0.00 +0.142 A ATOM 4 C LIG 1 3.258 -0.177 0.273 0.00 0.00 +0.078 A ATOM 5 C LIG 1 2.293 -0.798 -0.536 0.00 0.00 +0.076 A ATOM 6 C LIG 1 1.163 -1.299 0.104 0.00 0.00 +0.171 A ATOM 7 C LIG 1 0.934 -1.229 1.464 0.00 0.00 +0.068 A ATOM 8 C LIG 1 -0.328 -1.861 1.629 0.00 0.00 +0.188 A ATOM 9 N LIG 1 -0.818 -2.278 0.458 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 0.117 -1.922 -0.497 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 1.893 -0.606 2.283 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 3.999 0.532 3.786 0.00 0.00 +0.277 C ATOM 13 O LIG 1 4.056 0.562 2.365 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 4.474 0.338 -0.250 0.00 0.00 -0.297 N ATOM 15 H LIG 1 4.864 1.039 0.382 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 5.095 0.090 -1.424 0.00 0.00 +0.119 A ATOM 17 N LIG 1 4.973 -1.078 -2.129 0.00 0.00 -0.264 N ATOM 18 H LIG 1 4.436 -1.898 -1.877 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 5.700 -1.113 -3.260 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 6.347 0.054 -3.245 0.00 0.00 +0.068 A ATOM 21 C LIG 1 6.025 0.833 -2.115 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 7.343 0.440 -4.374 0.00 0.00 +0.040 C ATOM 23 C LIG 1 7.827 1.855 -4.553 0.00 0.00 +0.010 C ATOM 24 C LIG 1 8.758 0.808 -4.010 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 4 14 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 S LIG 1 -2.559 -2.528 3.012 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -2.612 -3.883 2.507 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.919 -2.245 4.390 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.500 -1.422 2.001 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -3.309 -0.042 2.136 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -3.993 0.853 1.302 0.00 0.00 +0.059 A ATOM 31 C LIG 1 -4.932 0.406 0.356 0.00 0.00 +0.026 A ATOM 32 C LIG 1 -5.148 -0.982 0.279 0.00 0.00 +0.059 A ATOM 33 C LIG 1 -4.432 -1.889 1.076 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -5.668 1.350 -0.507 0.00 0.00 +0.160 A ATOM 35 N LIG 1 -5.449 2.671 -0.333 0.00 0.00 -0.234 NA ATOM 36 C LIG 1 -6.134 3.514 -1.138 0.00 0.00 +0.133 A ATOM 37 C LIG 1 -7.021 3.093 -2.101 0.00 0.00 +0.088 A ATOM 38 C LIG 1 -7.177 1.731 -2.202 0.00 0.00 +0.133 A ATOM 39 N LIG 1 -6.518 0.844 -1.424 0.00 0.00 -0.234 NA BRANCH 37 40 ATOM 40 C LIG 1 -7.728 4.003 -2.932 0.00 0.00 +0.102 C ATOM 41 N LIG 1 -8.304 4.748 -3.609 0.00 0.00 -0.191 NA ENDBRANCH 37 40 ENDBRANCH 31 34 BRANCH 29 42 ATOM 42 O LIG 1 -2.407 0.458 3.042 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 -3.078 1.149 4.101 0.00 0.00 +0.277 C ENDBRANCH 29 42 BRANCH 33 44 ATOM 44 O LIG 1 -4.766 -3.212 0.999 0.00 0.00 -0.493 OA ATOM 45 C LIG 1 -4.290 -3.802 -0.213 0.00 0.00 +0.277 C ENDBRANCH 33 44 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11