REMARK Name = BDB018644 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.841 0.740 -0.524 0.00 0.00 +0.222 A ATOM 2 N LIG 1 -2.096 0.465 -0.130 0.00 0.00 -0.199 NA ATOM 3 C LIG 1 -3.133 1.088 -0.727 0.00 0.00 +0.132 A ATOM 4 C LIG 1 -2.905 1.981 -1.755 0.00 0.00 +0.064 A ATOM 5 C LIG 1 -1.598 2.207 -2.103 0.00 0.00 +0.118 A ATOM 6 N LIG 1 -0.560 1.606 -1.504 0.00 0.00 -0.223 NA ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -4.423 0.786 -0.295 0.00 0.00 -0.262 N ATOM 8 C LIG 1 -4.815 -0.593 0.031 0.00 0.00 +0.062 C ATOM 9 C LIG 1 -4.227 -1.669 -0.901 0.00 0.00 +0.028 C ATOM 10 C LIG 1 -4.749 -3.072 -0.575 0.00 0.00 +0.002 C ATOM 11 C LIG 1 -4.959 -3.316 0.920 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.152 -2.357 1.785 0.00 0.00 +0.002 C ATOM 13 C LIG 1 -4.517 -0.893 1.520 0.00 0.00 +0.028 C ATOM 14 C LIG 1 -6.360 -0.484 -0.221 0.00 0.00 +0.170 C ATOM 15 N LIG 1 -6.715 0.965 -0.236 0.00 0.00 -0.266 NA ATOM 16 C LIG 1 -5.554 1.560 -0.288 0.00 0.00 +0.130 C BRANCH 16 17 ATOM 17 C LIG 1 -5.491 3.011 -0.241 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -6.471 3.816 -0.796 0.00 0.00 +0.056 A ATOM 19 S LIG 1 -6.157 5.485 -0.608 0.00 0.00 -0.104 S ATOM 20 C LIG 1 -4.730 5.171 0.275 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -4.496 3.820 0.410 0.00 0.00 +0.019 A ENDBRANCH 16 17 ENDBRANCH 3 7 BRANCH 1 22 ATOM 22 N LIG 1 0.152 0.059 0.155 0.00 0.00 -0.268 N ATOM 23 H LIG 1 -0.217 -0.551 0.866 0.00 0.00 +0.156 HD BRANCH 22 27 ATOM 24 C LIG 1 4.345 -0.190 0.122 0.00 0.00 +0.048 A ATOM 25 C LIG 1 3.478 -0.891 0.962 0.00 0.00 +0.136 A ATOM 26 N LIG 1 2.119 -0.808 0.971 0.00 0.00 -0.238 NA ATOM 27 C LIG 1 1.531 0.025 0.089 0.00 0.00 +0.125 A ATOM 28 C LIG 1 2.296 0.767 -0.794 0.00 0.00 +0.045 A ATOM 29 C LIG 1 3.693 0.657 -0.775 0.00 0.00 +0.028 A BRANCH 24 34 ATOM 30 C LIG 1 9.614 -1.631 0.449 0.00 0.00 +0.105 C ATOM 31 N LIG 1 8.712 -0.494 0.292 0.00 0.00 -0.302 NA ATOM 32 C LIG 1 7.918 -0.627 -0.948 0.00 0.00 +0.103 C ATOM 33 C LIG 1 6.583 0.153 -0.933 0.00 0.00 +0.120 C ATOM 34 N LIG 1 5.720 -0.319 0.164 0.00 0.00 -0.326 N ATOM 35 C LIG 1 6.406 -0.870 1.345 0.00 0.00 +0.120 C ATOM 36 C LIG 1 7.843 -0.312 1.473 0.00 0.00 +0.103 C ENDBRANCH 24 34 ENDBRANCH 22 27 ENDBRANCH 1 22 TORSDOF 5