REMARK Name = BDB047591 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.117 -1.747 2.100 0.00 0.00 +0.216 C ATOM 2 N LIG 1 2.858 -1.149 2.105 0.00 0.00 -0.300 N ATOM 3 C LIG 1 1.873 -1.346 1.027 0.00 0.00 +0.126 C ATOM 4 C LIG 1 0.536 -0.579 1.144 0.00 0.00 +0.127 C ATOM 5 N LIG 1 0.619 0.890 1.260 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -0.394 1.646 1.871 0.00 0.00 +0.247 C ATOM 7 O LIG 1 -0.216 2.773 2.323 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.935 1.518 1.145 0.00 0.00 +0.109 C ATOM 9 C LIG 1 2.787 1.329 2.400 0.00 0.00 +0.038 C ATOM 10 C LIG 1 2.642 -0.049 3.046 0.00 0.00 +0.109 C ATOM 11 O LIG 1 4.994 -1.420 2.902 0.00 0.00 -0.276 OA ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.737 1.040 2.036 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -2.446 0.542 0.935 0.00 0.00 +0.017 A ATOM 14 C LIG 1 -3.703 -0.052 1.121 0.00 0.00 -0.041 A ATOM 15 C LIG 1 -4.244 -0.111 2.416 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -3.549 0.418 3.506 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -2.296 0.998 3.317 0.00 0.00 +0.013 A BRANCH 14 18 ATOM 18 C LIG 1 -4.481 -0.596 -0.058 0.00 0.00 +0.093 C BRANCH 18 19 ATOM 19 C LIG 1 -5.445 0.382 -0.720 0.00 0.00 +0.074 A ATOM 20 C LIG 1 -6.228 -0.092 -1.893 0.00 0.00 +0.011 A ATOM 21 C LIG 1 -7.096 0.817 -2.493 0.00 0.00 +0.050 A ATOM 22 C LIG 1 -7.869 0.440 -3.599 0.00 0.00 +0.014 A ATOM 23 C LIG 1 -7.771 -0.855 -4.108 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -6.902 -1.770 -3.513 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -7.198 2.182 -1.951 0.00 0.00 +0.272 A ATOM 26 O LIG 1 -7.931 3.018 -2.466 0.00 0.00 -0.266 OA ATOM 27 N LIG 1 -6.426 2.450 -0.849 0.00 0.00 -0.242 N ATOM 28 H LIG 1 -6.474 3.389 -0.459 0.00 0.00 +0.192 HD ATOM 29 C LIG 1 -6.132 -1.393 -2.407 0.00 0.00 +0.010 A ATOM 30 N LIG 1 -5.561 1.589 -0.249 0.00 0.00 -0.175 NA ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 6 12 BRANCH 1 31 ATOM 31 C LIG 1 4.397 -2.857 1.093 0.00 0.00 +0.100 C BRANCH 31 32 ATOM 32 C LIG 1 5.729 -2.627 0.377 0.00 0.00 +0.044 C BRANCH 32 35 ATOM 33 C LIG 1 5.575 0.819 -1.284 0.00 0.00 +0.120 A ATOM 34 C LIG 1 5.729 -0.194 -0.330 0.00 0.00 +0.049 A ATOM 35 C LIG 1 5.614 -1.548 -0.680 0.00 0.00 -0.043 A ATOM 36 C LIG 1 5.335 -1.879 -2.011 0.00 0.00 +0.004 A ATOM 37 C LIG 1 5.184 -0.874 -2.969 0.00 0.00 +0.004 A ATOM 38 C LIG 1 5.308 0.472 -2.610 0.00 0.00 +0.045 A BRANCH 33 40 ATOM 39 C LIG 1 5.683 3.150 -1.744 0.00 0.00 +0.277 C ATOM 40 O LIG 1 5.695 2.091 -0.794 0.00 0.00 -0.495 OA ENDBRANCH 33 40 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 7