REMARK Name = BDB050557 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.294 -1.596 -0.564 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.282 -0.508 -0.125 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.015 -0.943 -0.007 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.250 -1.923 -0.140 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.603 0.660 0.095 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.108 -0.068 0.394 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -3.223 -0.946 0.997 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -4.299 -0.254 1.502 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -4.233 0.748 1.634 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -3.147 -2.174 1.012 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -5.388 -0.940 2.156 0.00 0.00 +0.104 C ATOM 12 C LIG 1 -6.633 -0.103 2.235 0.00 0.00 -0.024 A ATOM 13 C LIG 1 -7.242 -0.245 3.489 0.00 0.00 -0.042 A ATOM 14 C LIG 1 -8.435 0.394 3.782 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -9.018 1.195 2.799 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -8.415 1.334 1.540 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -6.465 -1.187 4.355 0.00 0.00 +0.037 C ATOM 18 C LIG 1 -7.216 0.678 1.249 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -5.101 -1.185 3.651 0.00 0.00 +0.032 C ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 20 ATOM 20 C LIG 1 -2.606 0.799 -0.774 0.00 0.00 +0.032 C BRANCH 20 21 ATOM 21 C LIG 1 -3.184 -0.009 -1.943 0.00 0.00 +0.003 C BRANCH 21 22 ATOM 22 C LIG 1 -3.671 0.913 -3.064 0.00 0.00 +0.015 C BRANCH 22 23 ATOM 23 C LIG 1 -4.265 0.110 -4.222 0.00 0.00 +0.077 C BRANCH 23 24 ATOM 24 N LIG 1 -4.738 0.993 -5.283 0.00 0.00 -0.330 NA ATOM 25 H LIG 1 -3.965 1.566 -5.620 0.00 0.00 +0.118 HD ATOM 26 H LIG 1 -5.426 1.645 -4.907 0.00 0.00 +0.118 HD ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 6 20 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 27 C LIG 1 2.821 -0.428 -2.104 0.00 0.00 +0.234 C ATOM 28 N LIG 1 2.584 -0.981 -0.865 0.00 0.00 -0.302 N ATOM 29 H LIG 1 3.073 -0.566 -0.080 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 2.041 -0.555 -3.051 0.00 0.00 -0.274 OA BRANCH 27 31 ATOM 31 C LIG 1 4.156 0.335 -2.252 0.00 0.00 +0.163 C BRANCH 31 33 ATOM 32 C LIG 1 5.565 0.821 -4.241 0.00 0.00 +0.213 C ATOM 33 N LIG 1 4.333 0.577 -3.686 0.00 0.00 -0.304 N ATOM 34 H LIG 1 3.519 0.420 -4.276 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 6.590 0.913 -3.574 0.00 0.00 -0.276 OA BRANCH 32 37 ATOM 36 C LIG 1 6.888 1.014 -6.379 0.00 0.00 +0.013 C ATOM 37 C LIG 1 5.509 1.000 -5.745 0.00 0.00 +0.092 C ENDBRANCH 32 37 ENDBRANCH 31 33 BRANCH 31 38 ATOM 38 C LIG 1 4.156 1.659 -1.466 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 4.566 1.509 -0.018 0.00 0.00 -0.045 A ATOM 40 C LIG 1 3.664 1.806 1.014 0.00 0.00 +0.012 A ATOM 41 C LIG 1 4.023 1.643 2.362 0.00 0.00 -0.018 A ATOM 42 C LIG 1 5.319 1.183 2.683 0.00 0.00 -0.018 A ATOM 43 C LIG 1 5.673 1.011 4.031 0.00 0.00 +0.008 A ATOM 44 C LIG 1 4.760 1.290 5.050 0.00 0.00 +0.001 A ATOM 45 C LIG 1 3.484 1.747 4.733 0.00 0.00 +0.001 A ATOM 46 C LIG 1 6.226 0.911 1.648 0.00 0.00 +0.009 A ATOM 47 C LIG 1 3.118 1.924 3.398 0.00 0.00 +0.008 A ATOM 48 C LIG 1 5.855 1.077 0.312 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 31 38 ENDBRANCH 27 31 ENDBRANCH 1 28 BRANCH 1 49 ATOM 49 C LIG 1 1.424 -2.773 0.439 0.00 0.00 +0.015 C ATOM 50 C LIG 1 2.087 -3.969 -0.266 0.00 0.00 +0.010 C BRANCH 49 51 ATOM 51 C LIG 1 2.202 -2.474 1.739 0.00 0.00 +0.002 C ATOM 52 C LIG 1 1.527 -1.475 2.664 0.00 0.00 +0.004 C ENDBRANCH 49 51 ENDBRANCH 1 49 TORSDOF 17