REMARK Name = BDB011599 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.691 -0.652 -0.284 0.00 0.00 +0.150 A ATOM 2 N LIG 1 0.474 -0.155 0.183 0.00 0.00 -0.321 N ATOM 3 C LIG 1 -0.504 -0.769 -0.567 0.00 0.00 +0.087 A ATOM 4 C LIG 1 -1.981 -0.608 -0.600 0.00 0.00 +0.163 C ATOM 5 N LIG 1 -2.564 -1.864 -1.175 0.00 0.00 -0.237 N ATOM 6 C LIG 1 -1.873 -2.546 -2.207 0.00 0.00 +0.313 C ATOM 7 N LIG 1 -0.512 -2.387 -2.272 0.00 0.00 -0.252 N ATOM 8 H LIG 1 0.013 -2.950 -2.925 0.00 0.00 +0.158 HD ATOM 9 O LIG 1 -2.399 -3.307 -3.021 0.00 0.00 -0.252 OA ATOM 10 C LIG 1 0.161 -1.605 -1.400 0.00 0.00 +0.150 A ATOM 11 N LIG 1 1.496 -1.537 -1.254 0.00 0.00 -0.212 NA ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -3.827 -2.344 -0.720 0.00 0.00 +0.105 A ATOM 13 C LIG 1 -4.781 -1.475 0.117 0.00 0.00 +0.273 A ATOM 14 O LIG 1 -4.527 -0.300 0.371 0.00 0.00 -0.266 OA ATOM 15 N LIG 1 -5.962 -2.073 0.577 0.00 0.00 -0.315 N ATOM 16 C LIG 1 -6.909 -1.283 1.353 0.00 0.00 +0.152 C ATOM 17 C LIG 1 -6.303 -3.373 0.269 0.00 0.00 +0.108 A ATOM 18 C LIG 1 -5.487 -4.141 -0.454 0.00 0.00 +0.059 A ATOM 19 CL LIG 1 -5.911 -5.766 -0.834 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 -4.229 -3.620 -0.919 0.00 0.00 +0.050 A ENDBRANCH 5 12 BRANCH 4 21 ATOM 21 C LIG 1 -2.361 0.659 -1.376 0.00 0.00 -0.018 A ATOM 22 C LIG 1 -2.788 1.804 -0.677 0.00 0.00 +0.045 A ATOM 23 C LIG 1 -3.101 2.983 -1.352 0.00 0.00 +0.142 A ATOM 24 F LIG 1 -3.510 4.042 -0.636 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -2.988 3.058 -2.734 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -3.362 4.513 -3.572 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -2.558 1.943 -3.449 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -2.246 0.755 -2.775 0.00 0.00 +0.007 A ENDBRANCH 4 21 BRANCH 1 30 ATOM 29 C LIG 1 3.753 0.770 -0.137 0.00 0.00 +0.230 A ATOM 30 C LIG 1 3.008 -0.326 0.236 0.00 0.00 +0.097 A ATOM 31 C LIG 1 3.639 -1.144 1.141 0.00 0.00 +0.131 A ATOM 32 N LIG 1 4.838 -0.875 1.701 0.00 0.00 -0.222 NA ATOM 33 C LIG 1 5.470 0.248 1.317 0.00 0.00 +0.220 A ATOM 34 N LIG 1 4.954 1.078 0.399 0.00 0.00 -0.179 NA BRANCH 33 35 ATOM 35 N LIG 1 6.704 0.562 1.884 0.00 0.00 -0.306 N ATOM 36 C LIG 1 6.996 -0.130 3.128 0.00 0.00 +0.132 C ATOM 37 C LIG 1 7.061 1.968 1.807 0.00 0.00 +0.132 C ENDBRANCH 33 35 BRANCH 29 39 ATOM 38 C LIG 1 4.157 2.587 -1.558 0.00 0.00 +0.279 C ATOM 39 O LIG 1 3.219 1.627 -1.087 0.00 0.00 -0.479 OA ENDBRANCH 29 39 ENDBRANCH 1 30 BRANCH 2 40 ATOM 40 C LIG 1 0.228 0.774 1.286 0.00 0.00 +0.083 C ATOM 41 C LIG 1 0.748 0.272 2.632 0.00 0.00 +0.030 C ATOM 42 C LIG 1 0.687 2.202 0.993 0.00 0.00 +0.030 C ENDBRANCH 2 40 TORSDOF 6