REMARK Name = BDB011983 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.523 1.621 -0.179 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -1.567 1.013 -1.091 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -2.422 1.747 -1.607 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.544 -0.367 -1.317 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -0.519 -1.305 -0.862 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.274 -1.229 0.325 0.00 0.00 +0.058 A ATOM 7 C LIG 1 1.040 -2.368 0.686 0.00 0.00 +0.025 A ATOM 8 C LIG 1 1.180 -3.482 -0.135 0.00 0.00 +0.002 A ATOM 9 C LIG 1 0.537 -3.496 -1.351 0.00 0.00 +0.002 A ATOM 10 N LIG 1 0.324 -0.122 1.245 0.00 0.00 -0.263 N ATOM 11 C LIG 1 1.365 0.144 2.159 0.00 0.00 +0.251 C ATOM 12 O LIG 1 1.187 0.739 3.223 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -0.294 -2.430 -1.695 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -0.678 0.917 1.156 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 2.776 -0.168 1.800 0.00 0.00 +0.037 A ATOM 16 C LIG 1 3.272 0.081 0.512 0.00 0.00 +0.015 A ATOM 17 C LIG 1 4.608 -0.195 0.214 0.00 0.00 +0.027 A ATOM 18 C LIG 1 5.448 -0.694 1.214 0.00 0.00 +0.088 A ATOM 19 C LIG 1 4.967 -0.933 2.505 0.00 0.00 +0.027 A ATOM 20 C LIG 1 3.631 -0.653 2.800 0.00 0.00 +0.015 A BRANCH 18 21 ATOM 21 S LIG 1 7.144 -1.062 0.830 0.00 0.00 -0.006 S ATOM 22 O LIG 1 7.581 -2.098 1.746 0.00 0.00 -0.170 OA ATOM 23 O LIG 1 7.235 -1.252 -0.605 0.00 0.00 -0.170 OA ATOM 24 C LIG 1 7.992 0.441 1.243 0.00 0.00 +0.200 C ENDBRANCH 18 21 ENDBRANCH 11 15 BRANCH 1 26 ATOM 25 C LIG 1 0.183 3.990 -0.492 0.00 0.00 +0.230 C ATOM 26 N LIG 1 -0.740 3.059 -0.062 0.00 0.00 -0.301 N ATOM 27 H LIG 1 -1.690 3.408 0.056 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 1.319 3.691 -0.853 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 -0.380 5.431 -0.540 0.00 0.00 +0.137 C ATOM 30 C LIG 1 0.732 6.474 -0.631 0.00 0.00 +0.034 C BRANCH 29 32 ATOM 31 C LIG 1 -0.730 5.758 1.876 0.00 0.00 +0.101 C ATOM 32 N LIG 1 -1.355 5.666 0.557 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 -1.836 6.548 0.370 0.00 0.00 +0.122 HD ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 1 26 BRANCH 4 34 ATOM 34 C LIG 1 -2.646 -0.851 -2.200 0.00 0.00 +0.149 C BRANCH 34 35 ATOM 35 C LIG 1 -3.373 -2.135 -1.790 0.00 0.00 -0.019 A ATOM 36 C LIG 1 -3.919 -2.293 -0.473 0.00 0.00 -0.013 A ATOM 37 C LIG 1 -4.474 -3.544 -0.100 0.00 0.00 -0.018 A ATOM 38 C LIG 1 -4.972 -3.747 1.199 0.00 0.00 +0.008 A ATOM 39 C LIG 1 -4.966 -2.720 2.139 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -4.482 -1.472 1.782 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -4.546 -4.582 -1.032 0.00 0.00 +0.009 A ATOM 42 C LIG 1 -4.120 -4.391 -2.342 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -3.974 -1.264 0.496 0.00 0.00 +0.009 A ATOM 44 C LIG 1 -3.563 -3.171 -2.746 0.00 0.00 -0.045 A ATOM 45 C LIG 1 -3.198 -3.023 -4.201 0.00 0.00 +0.044 C ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 7