REMARK Name = BDB064624 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.976 -2.293 -0.372 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.644 -1.253 -1.199 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.343 -0.855 -1.822 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.204 -2.737 0.475 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -4.095 -1.175 -1.155 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -3.222 -2.171 -1.530 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -2.332 -2.969 -0.671 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -2.095 -4.238 -1.488 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -2.127 -3.744 -2.933 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -3.210 -2.666 -2.899 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -4.842 -0.637 -1.980 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 O LIG 1 -2.446 -4.815 -3.805 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -2.436 -4.467 -4.714 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 -4.170 -0.780 0.333 0.00 0.00 +0.169 C BRANCH 14 15 ATOM 15 N LIG 1 -4.577 0.631 0.364 0.00 0.00 -0.303 N ATOM 16 H LIG 1 -5.432 0.833 -0.145 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 -3.616 1.615 0.292 0.00 0.00 +0.211 C ATOM 18 O LIG 1 -2.413 1.394 0.379 0.00 0.00 -0.276 OA ATOM 19 C LIG 1 -4.168 2.999 0.083 0.00 0.00 +0.109 C ENDBRANCH 14 15 BRANCH 14 20 ATOM 20 C LIG 1 -5.205 -1.687 1.014 0.00 0.00 +0.100 C BRANCH 20 22 ATOM 21 C LIG 1 -5.211 -0.167 3.363 0.00 0.00 +0.084 C ATOM 22 S LIG 1 -4.973 -1.877 2.821 0.00 0.00 -0.162 S ENDBRANCH 20 22 ENDBRANCH 14 20 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 23 ATOM 23 C LIG 1 0.644 -0.567 -1.128 0.00 0.00 +0.163 C BRANCH 23 24 ATOM 24 C LIG 1 0.870 0.075 -2.510 0.00 0.00 +0.231 C ATOM 25 O LIG 1 -0.019 0.185 -3.354 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 2.132 0.516 -2.782 0.00 0.00 -0.328 N ATOM 27 H LIG 1 2.289 0.985 -3.664 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 2.864 0.551 -2.082 0.00 0.00 +0.145 HD ENDBRANCH 23 24 BRANCH 23 29 ATOM 29 C LIG 1 0.667 0.481 -0.003 0.00 0.00 +0.067 C BRANCH 29 30 ATOM 30 C LIG 1 2.061 0.876 0.430 0.00 0.00 -0.045 A ATOM 31 C LIG 1 2.543 2.167 0.192 0.00 0.00 +0.004 A ATOM 32 C LIG 1 3.841 2.520 0.575 0.00 0.00 +0.009 A ATOM 33 C LIG 1 4.688 1.597 1.210 0.00 0.00 -0.018 A ATOM 34 C LIG 1 4.188 0.309 1.456 0.00 0.00 +0.009 A ATOM 35 C LIG 1 2.891 -0.048 1.075 0.00 0.00 +0.004 A BRANCH 33 36 ATOM 36 C LIG 1 6.054 1.972 1.612 0.00 0.00 -0.018 A ATOM 37 C LIG 1 6.292 3.113 2.396 0.00 0.00 +0.008 A ATOM 38 C LIG 1 7.588 3.470 2.778 0.00 0.00 +0.001 A ATOM 39 C LIG 1 8.671 2.690 2.380 0.00 0.00 +0.000 A ATOM 40 C LIG 1 8.459 1.554 1.603 0.00 0.00 +0.001 A ATOM 41 C LIG 1 7.161 1.199 1.223 0.00 0.00 +0.008 A ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 2 23 TORSDOF 11