REMARK Name = BDB042068 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.137 -1.058 1.280 0.00 0.00 +0.029 C ATOM 2 C LIG 1 -2.194 -0.639 -0.211 0.00 0.00 +0.030 C ATOM 3 N LIG 1 -3.328 0.265 -0.635 0.00 0.00 -0.284 NA ATOM 4 C LIG 1 -2.824 1.395 -1.451 0.00 0.00 +0.101 C ATOM 5 C LIG 1 -1.745 1.012 -2.486 0.00 0.00 +0.100 C ATOM 6 N LIG 1 -0.552 0.365 -1.922 0.00 0.00 -0.295 NA ATOM 7 C LIG 1 -0.776 -0.014 -0.516 0.00 0.00 +0.106 C ATOM 8 C LIG 1 -2.340 -1.944 -1.032 0.00 0.00 +0.029 C ENDROOT BRANCH 3 9 ATOM 9 C LIG 1 -4.282 0.716 0.425 0.00 0.00 +0.118 C BRANCH 9 10 ATOM 10 C LIG 1 -5.177 -0.402 0.981 0.00 0.00 -0.026 A ATOM 11 C LIG 1 -5.698 -1.418 0.164 0.00 0.00 +0.005 A ATOM 12 C LIG 1 -6.532 -2.406 0.692 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -6.870 -2.385 2.043 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -6.379 -1.374 2.866 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -5.543 -0.387 2.340 0.00 0.00 +0.005 A ENDBRANCH 9 10 BRANCH 9 16 ATOM 16 C LIG 1 -5.185 1.903 0.024 0.00 0.00 -0.026 A ATOM 17 C LIG 1 -5.066 3.131 0.699 0.00 0.00 +0.005 A ATOM 18 C LIG 1 -5.877 4.216 0.356 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -6.817 4.090 -0.664 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.949 2.881 -1.343 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.140 1.795 -1.002 0.00 0.00 +0.005 A ENDBRANCH 9 16 ENDBRANCH 3 9 BRANCH 6 22 ATOM 22 C LIG 1 0.649 1.192 -2.094 0.00 0.00 +0.119 C BRANCH 22 23 ATOM 23 C LIG 1 1.936 0.465 -1.749 0.00 0.00 -0.033 A ATOM 24 C LIG 1 2.781 0.956 -0.738 0.00 0.00 +0.010 A ATOM 25 C LIG 1 3.949 0.266 -0.459 0.00 0.00 -0.018 A ATOM 26 C LIG 1 5.022 0.567 0.532 0.00 0.00 +0.144 C ATOM 27 N LIG 1 5.917 -0.574 0.396 0.00 0.00 -0.282 N ATOM 28 C LIG 1 5.557 -1.388 -0.669 0.00 0.00 +0.248 C ATOM 29 O LIG 1 6.163 -2.333 -1.135 0.00 0.00 -0.270 OA ATOM 30 C LIG 1 4.275 -0.885 -1.174 0.00 0.00 +0.042 A ATOM 31 C LIG 1 3.475 -1.394 -2.177 0.00 0.00 +0.014 A ATOM 32 C LIG 1 2.293 -0.707 -2.462 0.00 0.00 +0.005 A BRANCH 27 33 ATOM 33 C LIG 1 7.228 -0.590 1.036 0.00 0.00 +0.163 C ATOM 34 C LIG 1 8.291 0.072 0.146 0.00 0.00 +0.240 C ATOM 35 O LIG 1 8.049 0.999 -0.627 0.00 0.00 -0.273 OA ATOM 36 N LIG 1 9.588 -0.343 0.346 0.00 0.00 -0.255 N ATOM 37 H LIG 1 10.290 0.120 -0.215 0.00 0.00 +0.158 HD ATOM 38 C LIG 1 10.057 -1.210 1.300 0.00 0.00 +0.219 C ATOM 39 O LIG 1 11.262 -1.371 1.470 0.00 0.00 -0.275 OA ATOM 40 C LIG 1 9.025 -1.873 2.181 0.00 0.00 +0.098 C ATOM 41 C LIG 1 7.683 -1.982 1.474 0.00 0.00 +0.041 C ENDBRANCH 27 33 ENDBRANCH 22 23 ENDBRANCH 6 22 TORSDOF 6