REMARK Name = BDB022239 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.152 0.528 0.068 0.00 0.00 +0.032 A ATOM 2 C LIG 1 -0.249 0.566 -0.000 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -1.023 1.481 0.748 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -2.516 1.466 0.699 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -3.147 2.478 1.309 0.00 0.00 +0.093 A ATOM 6 C LIG 1 -2.470 3.535 2.086 0.00 0.00 +0.253 A ATOM 7 N LIG 1 -1.096 3.447 2.211 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -0.413 4.462 2.997 0.00 0.00 +0.152 C ATOM 9 O LIG 1 -3.163 4.413 2.597 0.00 0.00 -0.268 OA ATOM 10 C LIG 1 -0.350 2.441 1.529 0.00 0.00 +0.054 A ATOM 11 C LIG 1 1.053 2.409 1.593 0.00 0.00 +0.028 A ATOM 12 C LIG 1 1.792 1.463 0.876 0.00 0.00 +0.025 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 1.840 -0.403 -0.747 0.00 0.00 -0.313 N ATOM 14 H LIG 1 1.329 -1.285 -0.778 0.00 0.00 +0.152 HD BRANCH 13 20 ATOM 15 C LIG 1 5.211 -1.891 -0.551 0.00 0.00 +0.129 A ATOM 16 N LIG 1 6.011 -0.946 -1.088 0.00 0.00 -0.229 NA ATOM 17 C LIG 1 5.416 0.182 -1.536 0.00 0.00 +0.149 A ATOM 18 CL LIG 1 6.559 1.291 -2.197 0.00 0.00 -0.061 Cl ATOM 19 C LIG 1 4.053 0.437 -1.479 0.00 0.00 +0.110 A ATOM 20 C LIG 1 3.234 -0.556 -0.919 0.00 0.00 +0.054 A ATOM 21 C LIG 1 3.833 -1.732 -0.448 0.00 0.00 +0.057 A BRANCH 15 25 ATOM 22 C LIG 1 8.242 -2.510 -0.496 0.00 0.00 +0.128 C ATOM 23 N LIG 1 7.181 -3.385 -0.053 0.00 0.00 -0.313 N ATOM 24 H LIG 1 7.441 -4.292 0.313 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 5.823 -3.166 -0.047 0.00 0.00 +0.262 C ATOM 26 O LIG 1 5.090 -4.054 0.391 0.00 0.00 -0.269 OA ENDBRANCH 15 25 BRANCH 19 27 ATOM 27 C LIG 1 3.516 1.645 -2.025 0.00 0.00 +0.104 C ATOM 28 N LIG 1 3.110 2.636 -2.473 0.00 0.00 -0.191 NA ENDBRANCH 19 27 ENDBRANCH 13 20 ENDBRANCH 1 13 BRANCH 4 29 ATOM 29 N LIG 1 -3.125 0.409 0.036 0.00 0.00 -0.331 N ATOM 30 H LIG 1 -2.569 -0.449 0.028 0.00 0.00 +0.147 HD BRANCH 29 31 ATOM 31 C LIG 1 -4.544 0.045 -0.185 0.00 0.00 +0.086 C ATOM 32 C LIG 1 -5.224 1.102 -1.066 0.00 0.00 +0.039 C ATOM 33 C LIG 1 -5.274 -0.153 1.150 0.00 0.00 +0.039 C BRANCH 31 34 ATOM 34 C LIG 1 -4.587 -1.327 -0.919 0.00 0.00 +0.151 A ATOM 35 N LIG 1 -3.461 -2.087 -0.885 0.00 0.00 -0.238 NA ATOM 36 C LIG 1 -3.527 -3.288 -1.491 0.00 0.00 +0.114 A ATOM 37 C LIG 1 -4.655 -3.764 -2.115 0.00 0.00 +0.039 A ATOM 38 C LIG 1 -5.746 -2.930 -2.085 0.00 0.00 +0.114 A ATOM 39 N LIG 1 -5.744 -1.721 -1.495 0.00 0.00 -0.238 NA ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 4 29 TORSDOF 7