REMARK Name = BDB057009 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.439 1.843 -1.748 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.801 2.300 -2.038 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.977 1.579 -1.992 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -4.065 2.154 -2.098 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -1.835 3.743 -2.223 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -0.376 4.205 -2.154 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.429 2.925 -2.383 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.975 1.162 0.205 0.00 0.00 -0.310 N ATOM 9 H LIG 1 1.011 1.089 1.212 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.170 1.771 -0.227 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.922 2.278 0.608 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.724 0.170 -0.539 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 4.791 -1.566 1.959 0.00 0.00 -0.010 A ATOM 14 C LIG 1 5.076 -0.458 1.151 0.00 0.00 +0.009 A ATOM 15 C LIG 1 4.087 0.100 0.338 0.00 0.00 +0.006 A ATOM 16 C LIG 1 2.796 -0.440 0.321 0.00 0.00 -0.030 A ATOM 17 C LIG 1 2.501 -1.531 1.152 0.00 0.00 +0.006 A ATOM 18 C LIG 1 3.494 -2.095 1.960 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 6.154 -0.398 4.641 0.00 0.00 +0.067 C ATOM 20 C LIG 1 6.465 -1.666 3.924 0.00 0.00 +0.053 A ATOM 21 C LIG 1 5.844 -2.152 2.782 0.00 0.00 +0.042 A ATOM 22 S LIG 1 6.525 -3.670 2.347 0.00 0.00 -0.075 S ATOM 23 C LIG 1 7.591 -3.554 3.682 0.00 0.00 +0.156 A ATOM 24 N LIG 1 7.475 -2.476 4.426 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 -0.049 5.172 -3.141 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -0.349 4.845 -4.008 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -2.912 0.059 -1.681 0.00 0.00 +0.164 C BRANCH 27 28 ATOM 28 C LIG 1 -3.847 -0.827 -2.565 0.00 0.00 -0.011 C ATOM 29 C LIG 1 -3.561 -2.317 -2.259 0.00 0.00 +0.013 C ATOM 30 C LIG 1 -5.350 -0.583 -2.324 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -3.531 -0.584 -4.056 0.00 0.00 +0.013 C ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 N LIG 1 -3.219 -0.063 -0.254 0.00 0.00 -0.303 N ATOM 33 H LIG 1 -3.959 0.539 0.096 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -2.329 -0.611 0.647 0.00 0.00 +0.221 C ATOM 35 O LIG 1 -1.295 -1.172 0.274 0.00 0.00 -0.275 OA BRANCH 34 36 ATOM 36 C LIG 1 -2.741 -0.421 2.117 0.00 0.00 +0.126 C ATOM 37 C LIG 1 -1.861 -1.054 3.202 0.00 0.00 +0.174 C ATOM 38 O LIG 1 -3.025 -1.629 3.855 0.00 0.00 -0.378 OA ATOM 39 C LIG 1 -3.822 -1.352 2.676 0.00 0.00 +0.174 C ENDBRANCH 34 36 ENDBRANCH 27 32 ENDBRANCH 3 27 TORSDOF 9