REMARK Name = BDB037716 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.383 1.651 0.917 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.083 0.862 -0.007 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.545 -0.251 -0.628 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.589 -0.840 -1.389 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.703 -0.101 -1.270 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.878 -0.666 -0.441 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.675 0.628 -0.136 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.361 0.968 -0.508 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.012 1.412 1.030 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.676 1.855 1.974 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.506 -2.071 -2.208 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.677 -2.734 -2.569 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -2.635 -3.968 -3.310 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -4.044 -4.412 -3.585 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -4.965 -3.373 -3.004 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -3.119 -4.077 -4.724 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -4.066 -2.446 -2.140 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -0.409 -2.517 -2.552 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -4.267 -2.741 -0.704 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -4.437 -2.986 0.419 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -3.298 2.087 -0.553 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -2.677 3.423 -0.967 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -3.744 4.510 -1.081 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -4.929 4.229 -0.336 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -4.669 3.604 0.915 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -4.207 2.174 0.677 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 3.089 0.382 0.139 0.00 0.00 -0.299 N ATOM 28 H LIG 1 3.309 -0.151 0.982 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 4.072 1.247 -0.277 0.00 0.00 +0.247 C ATOM 30 O LIG 1 3.864 2.126 -1.109 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 5.438 1.082 0.321 0.00 0.00 +0.063 A ATOM 32 C LIG 1 5.719 0.152 1.341 0.00 0.00 +0.083 A ATOM 33 C LIG 1 7.051 0.099 1.819 0.00 0.00 +0.001 A ATOM 34 C LIG 1 7.371 -0.812 2.835 0.00 0.00 +0.011 A ATOM 35 C LIG 1 6.394 -1.643 3.362 0.00 0.00 +0.020 A ATOM 36 C LIG 1 5.120 -1.538 2.851 0.00 0.00 +0.111 A ATOM 37 C LIG 1 8.046 0.941 1.294 0.00 0.00 +0.010 A ATOM 38 C LIG 1 7.745 1.851 0.290 0.00 0.00 +0.001 A ATOM 39 N LIG 1 4.775 -0.675 1.869 0.00 0.00 -0.254 NA ATOM 40 C LIG 1 6.445 1.922 -0.194 0.00 0.00 +0.015 A ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 41 ATOM 41 C LIG 1 1.160 -1.771 0.568 0.00 0.00 -0.001 C ATOM 42 C LIG 1 0.145 -2.813 0.984 0.00 0.00 +0.004 C ATOM 43 C LIG 1 0.599 -1.774 1.970 0.00 0.00 +0.004 C ENDBRANCH 6 41 BRANCH 1 45 ATOM 44 C LIG 1 -1.303 1.569 3.218 0.00 0.00 +0.025 C ATOM 45 C LIG 1 -0.980 2.425 2.001 0.00 0.00 +0.112 C ENDBRANCH 1 45 TORSDOF 7