REMARK Name = BDB064574 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.385 -1.225 -0.343 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.196 -1.819 -0.710 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.255 -2.778 -1.041 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -1.440 -0.315 0.486 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.587 0.361 -1.380 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -3.833 -0.975 -0.978 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -2.650 -1.845 -0.977 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -2.547 -2.360 -2.407 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -4.015 -2.610 -2.743 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -4.804 -1.627 -1.853 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -3.122 0.617 -2.488 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 O LIG 1 -4.318 -3.961 -2.393 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -5.254 -4.117 -2.610 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 -4.157 1.419 -0.386 0.00 0.00 +0.164 C BRANCH 14 17 ATOM 15 C LIG 1 -4.403 -0.330 2.979 0.00 0.00 +0.109 C ATOM 16 C LIG 1 -4.894 0.308 1.707 0.00 0.00 +0.211 C ATOM 17 N LIG 1 -3.911 0.934 0.978 0.00 0.00 -0.304 N ATOM 18 H LIG 1 -2.951 0.636 1.154 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 -6.075 0.268 1.377 0.00 0.00 -0.276 OA ENDBRANCH 14 17 BRANCH 14 20 ATOM 20 C LIG 1 -3.620 2.873 -0.578 0.00 0.00 -0.011 C ATOM 21 C LIG 1 -2.085 2.944 -0.479 0.00 0.00 +0.013 C ATOM 22 C LIG 1 -4.067 3.450 -1.937 0.00 0.00 +0.013 C ATOM 23 C LIG 1 -4.215 3.790 0.517 0.00 0.00 +0.013 C ENDBRANCH 14 20 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 24 ATOM 24 C LIG 1 1.050 -1.504 -0.001 0.00 0.00 +0.163 C BRANCH 24 25 ATOM 25 C LIG 1 1.282 -2.653 0.997 0.00 0.00 +0.231 C ATOM 26 O LIG 1 0.813 -3.779 0.838 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 2.075 -2.378 2.071 0.00 0.00 -0.328 N ATOM 28 H LIG 1 2.604 -1.518 2.157 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 2.285 -3.133 2.710 0.00 0.00 +0.145 HD ENDBRANCH 24 25 BRANCH 24 30 ATOM 30 C LIG 1 2.214 -1.397 -0.996 0.00 0.00 +0.067 C BRANCH 30 31 ATOM 31 C LIG 1 3.469 -0.806 -0.396 0.00 0.00 -0.045 A ATOM 32 C LIG 1 3.525 0.554 -0.065 0.00 0.00 +0.004 A ATOM 33 C LIG 1 4.674 1.095 0.517 0.00 0.00 +0.009 A ATOM 34 C LIG 1 5.788 0.288 0.779 0.00 0.00 -0.010 A ATOM 35 C LIG 1 5.734 -1.069 0.441 0.00 0.00 +0.009 A ATOM 36 C LIG 1 4.585 -1.613 -0.142 0.00 0.00 +0.004 A BRANCH 34 37 ATOM 37 C LIG 1 6.997 0.848 1.381 0.00 0.00 +0.042 A ATOM 38 C LIG 1 8.299 0.902 0.901 0.00 0.00 +0.053 A ATOM 39 C LIG 1 8.790 0.404 -0.412 0.00 0.00 +0.067 C ATOM 40 N LIG 1 9.216 1.498 1.755 0.00 0.00 -0.252 NA ATOM 41 C LIG 1 8.609 1.886 2.853 0.00 0.00 +0.156 A ATOM 42 S LIG 1 6.931 1.565 2.943 0.00 0.00 -0.075 S ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 2 24 TORSDOF 10