REMARK Name = BDB019458 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.165 -0.385 -1.558 0.00 0.00 +0.165 C ATOM 2 N LIG 1 -1.314 -1.015 -2.232 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.349 -1.756 -1.665 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -3.208 -2.237 -2.416 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -1.782 -0.061 -3.232 0.00 0.00 +0.143 C ATOM 6 C LIG 1 -1.317 1.328 -2.702 0.00 0.00 +0.081 C ATOM 7 C LIG 1 -2.450 2.337 -2.602 0.00 0.00 +0.043 C ATOM 8 C LIG 1 -0.677 1.026 -1.328 0.00 0.00 +0.068 C ENDROOT BRANCH 1 11 ATOM 9 N LIG 1 1.681 -0.599 0.150 0.00 0.00 -0.310 N ATOM 10 H LIG 1 2.103 -1.214 0.833 0.00 0.00 +0.149 HD ATOM 11 C LIG 1 0.616 -1.162 -0.481 0.00 0.00 +0.234 C ATOM 12 O LIG 1 0.367 -2.341 -0.221 0.00 0.00 -0.274 OA BRANCH 9 13 ATOM 13 C LIG 1 2.295 0.692 -0.058 0.00 0.00 +0.139 C BRANCH 13 17 ATOM 14 C LIG 1 6.424 0.515 1.219 0.00 0.00 -0.010 A ATOM 15 C LIG 1 6.033 -0.035 -0.006 0.00 0.00 +0.009 A ATOM 16 C LIG 1 4.701 0.036 -0.422 0.00 0.00 +0.006 A ATOM 17 C LIG 1 3.737 0.662 0.377 0.00 0.00 -0.030 A ATOM 18 C LIG 1 4.130 1.214 1.603 0.00 0.00 +0.006 A ATOM 19 C LIG 1 5.463 1.145 2.017 0.00 0.00 +0.009 A BRANCH 14 22 ATOM 20 C LIG 1 8.587 2.882 1.559 0.00 0.00 +0.067 C ATOM 21 C LIG 1 8.763 1.431 1.827 0.00 0.00 +0.053 A ATOM 22 C LIG 1 7.813 0.435 1.662 0.00 0.00 +0.042 A ATOM 23 S LIG 1 8.492 -1.086 2.086 0.00 0.00 -0.075 S ATOM 24 C LIG 1 9.971 -0.313 2.436 0.00 0.00 +0.156 A ATOM 25 N LIG 1 9.999 0.990 2.279 0.00 0.00 -0.252 NA ENDBRANCH 14 22 ENDBRANCH 13 17 ENDBRANCH 9 13 ENDBRANCH 1 11 BRANCH 6 26 ATOM 26 O LIG 1 -0.288 1.891 -3.526 0.00 0.00 -0.387 OA ATOM 27 H LIG 1 -0.361 1.539 -4.426 0.00 0.00 +0.210 HD ENDBRANCH 6 26 BRANCH 3 28 ATOM 28 C LIG 1 -2.552 -1.801 -0.128 0.00 0.00 +0.165 C BRANCH 28 29 ATOM 29 N LIG 1 -3.677 -0.918 0.248 0.00 0.00 -0.281 N ATOM 30 C LIG 1 -3.537 0.152 1.119 0.00 0.00 +0.248 C ATOM 31 O LIG 1 -2.539 0.519 1.709 0.00 0.00 -0.270 OA ATOM 32 C LIG 1 -4.842 0.813 1.198 0.00 0.00 +0.042 A ATOM 33 C LIG 1 -5.726 0.132 0.364 0.00 0.00 -0.018 A ATOM 34 C LIG 1 -7.039 0.552 0.252 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -7.439 1.671 0.991 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.532 2.351 1.825 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -5.211 1.920 1.936 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -5.027 -1.013 -0.298 0.00 0.00 +0.144 C ENDBRANCH 28 29 BRANCH 28 39 ATOM 39 C LIG 1 -2.620 -3.236 0.467 0.00 0.00 +0.012 C ATOM 40 C LIG 1 -3.614 -4.205 -0.180 0.00 0.00 +0.009 C ATOM 41 C LIG 1 -2.849 -3.195 1.984 0.00 0.00 +0.009 C ENDBRANCH 28 39 ENDBRANCH 3 28 TORSDOF 8