REMARK Name = BDB008219 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.127 -0.237 -0.028 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.307 0.203 0.123 0.00 0.00 +0.237 C ATOM 3 N LIG 1 -0.257 -0.689 0.090 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -0.420 -1.634 -0.246 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.117 1.406 0.315 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.743 -0.424 0.091 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 N LIG 1 -3.724 0.667 -0.116 0.00 0.00 -0.301 N ATOM 8 H LIG 1 -3.993 1.157 0.727 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -3.790 1.452 -1.250 0.00 0.00 +0.216 C ATOM 10 O LIG 1 -3.093 1.289 -2.242 0.00 0.00 -0.276 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.813 2.585 -1.134 0.00 0.00 +0.069 C ATOM 12 C LIG 1 -4.752 3.507 -2.350 0.00 0.00 +0.017 C ATOM 13 C LIG 1 -6.224 2.023 -0.967 0.00 0.00 +0.017 C ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 15 ATOM 14 C LIG 1 -4.333 -1.570 1.822 0.00 0.00 +0.006 C ATOM 15 C LIG 1 -2.960 -0.964 1.546 0.00 0.00 +0.032 C ENDBRANCH 6 15 BRANCH 6 16 ATOM 16 C LIG 1 -2.923 -1.614 -0.894 0.00 0.00 +0.032 C ATOM 17 C LIG 1 -2.428 -1.464 -2.326 0.00 0.00 +0.006 C ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 1.811 -1.145 -1.077 0.00 0.00 +0.238 C ATOM 19 N LIG 1 3.004 -0.624 -1.549 0.00 0.00 -0.284 N ATOM 20 H LIG 1 3.262 0.297 -1.216 0.00 0.00 +0.155 HD ATOM 21 O LIG 1 1.303 -2.220 -1.393 0.00 0.00 -0.273 OA BRANCH 19 22 ATOM 22 C LIG 1 3.890 -1.206 -2.479 0.00 0.00 +0.033 A ATOM 23 C LIG 1 3.703 -2.462 -3.057 0.00 0.00 +0.023 A ATOM 24 C LIG 1 4.634 -2.968 -3.971 0.00 0.00 +0.002 A ATOM 25 C LIG 1 5.759 -2.222 -4.314 0.00 0.00 +0.000 A ATOM 26 C LIG 1 5.956 -0.969 -3.742 0.00 0.00 +0.002 A ATOM 27 C LIG 1 5.026 -0.464 -2.829 0.00 0.00 +0.023 A ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 28 ATOM 28 C LIG 1 1.872 -0.326 1.310 0.00 0.00 +0.033 C BRANCH 28 29 ATOM 29 C LIG 1 1.306 0.623 2.374 0.00 0.00 +0.023 C BRANCH 29 30 ATOM 30 C LIG 1 2.113 0.582 3.672 0.00 0.00 +0.115 C BRANCH 30 31 ATOM 31 N LIG 1 3.418 1.201 3.473 0.00 0.00 -0.356 N ATOM 32 H LIG 1 3.341 2.153 3.134 0.00 0.00 +0.162 HD BRANCH 31 33 ATOM 33 C LIG 1 4.373 1.090 4.427 0.00 0.00 +0.188 C ATOM 34 N LIG 1 4.302 0.335 5.458 0.00 0.00 -0.269 NA ATOM 35 H LIG 1 5.139 0.448 6.030 0.00 0.00 +0.190 HD BRANCH 33 36 ATOM 36 N LIG 1 5.431 1.877 4.152 0.00 0.00 -0.370 N ATOM 37 H LIG 1 6.263 1.658 4.686 0.00 0.00 +0.159 HD ATOM 38 H LIG 1 5.643 1.905 3.162 0.00 0.00 +0.159 HD ENDBRANCH 33 36 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 14