REMARK Name = BDB005504 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.164 -1.100 0.873 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.416 -0.722 -0.256 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.121 -0.704 0.160 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.243 -0.453 -0.366 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.053 -0.862 0.837 0.00 0.00 -0.248 N ATOM 6 C LIG 1 -1.234 -1.226 1.942 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.558 -1.587 3.062 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.117 -1.124 1.451 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.365 -1.380 1.900 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.453 -0.871 0.850 0.00 0.00 +0.103 A ATOM 11 C LIG 1 -4.241 -0.938 -0.456 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -3.676 -1.151 -1.530 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -5.627 -0.785 -0.367 0.00 0.00 -0.316 N ATOM 14 C LIG 1 -6.416 -0.819 -1.588 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -6.289 -0.747 0.843 0.00 0.00 +0.092 A ATOM 16 C LIG 1 -5.623 -0.789 2.002 0.00 0.00 -0.032 A ATOM 17 C LIG 1 -6.301 -0.769 3.339 0.00 0.00 +0.045 C ATOM 18 C LIG 1 -4.176 -0.833 1.985 0.00 0.00 +0.033 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -1.473 1.005 -0.738 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -1.238 2.051 0.175 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -1.459 3.382 -0.188 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -1.922 3.684 -1.465 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -2.194 5.323 -1.912 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.167 2.667 -2.383 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.944 1.336 -2.021 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 29 ATOM 26 C LIG 1 6.288 -1.690 1.096 0.00 0.00 +0.321 A ATOM 27 N LIG 1 5.881 -0.468 0.720 0.00 0.00 -0.159 NA ATOM 28 C LIG 1 4.546 -0.281 0.665 0.00 0.00 +0.231 A ATOM 29 C LIG 1 3.612 -1.266 0.933 0.00 0.00 +0.097 A ATOM 30 C LIG 1 4.158 -2.469 1.333 0.00 0.00 +0.133 A ATOM 31 N LIG 1 5.484 -2.713 1.406 0.00 0.00 -0.202 NA BRANCH 26 33 ATOM 32 C LIG 1 8.458 -0.844 0.931 0.00 0.00 +0.280 C ATOM 33 O LIG 1 7.633 -1.975 1.170 0.00 0.00 -0.466 OA ENDBRANCH 26 33 BRANCH 28 34 ATOM 34 O LIG 1 4.073 0.968 0.305 0.00 0.00 -0.479 OA ATOM 35 C LIG 1 5.090 1.960 0.206 0.00 0.00 +0.279 C ENDBRANCH 28 34 ENDBRANCH 1 29 BRANCH 2 36 ATOM 36 C LIG 1 1.929 -0.536 -1.610 0.00 0.00 +0.083 C ATOM 37 C LIG 1 1.833 0.911 -2.090 0.00 0.00 +0.030 C ATOM 38 C LIG 1 1.290 -1.497 -2.615 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6