REMARK Name = BDB016659 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.046 -2.976 0.052 0.00 0.00 +0.045 C ATOM 2 C LIG 1 4.962 -1.490 -0.116 0.00 0.00 -0.022 A ATOM 3 C LIG 1 3.824 -0.684 0.073 0.00 0.00 +0.067 A ATOM 4 C LIG 1 3.740 0.756 -0.084 0.00 0.00 +0.097 A ATOM 5 N LIG 1 2.492 1.174 0.182 0.00 0.00 -0.168 NA ATOM 6 N LIG 1 1.823 0.054 0.504 0.00 0.00 -0.227 N ATOM 7 C LIG 1 0.461 0.117 0.988 0.00 0.00 +0.141 C ATOM 8 C LIG 1 -0.529 0.830 0.054 0.00 0.00 +0.082 C ATOM 9 C LIG 1 -1.883 0.212 0.489 0.00 0.00 +0.135 C ATOM 10 C LIG 1 -2.987 0.501 -0.503 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -3.971 1.278 0.116 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -5.096 1.719 -0.547 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -5.223 1.355 -1.888 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -4.248 0.570 -2.529 0.00 0.00 +0.020 A ATOM 15 CL LIG 1 -6.604 1.873 -2.777 0.00 0.00 -0.083 Cl ATOM 16 N LIG 1 -3.650 1.491 1.449 0.00 0.00 -0.283 N ATOM 17 H LIG 1 -4.219 1.981 2.124 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -3.116 0.135 -1.833 0.00 0.00 +0.009 A ATOM 19 N LIG 1 -1.555 -1.231 0.649 0.00 0.00 -0.276 NA ATOM 20 C LIG 1 -2.459 0.859 1.795 0.00 0.00 +0.243 C ATOM 21 O LIG 1 -1.992 0.803 2.921 0.00 0.00 -0.273 OA ATOM 22 C LIG 1 -0.165 -1.285 1.175 0.00 0.00 +0.121 C ATOM 23 C LIG 1 0.625 -2.372 0.426 0.00 0.00 +0.251 C ATOM 24 O LIG 1 2.029 -2.292 0.683 0.00 0.00 -0.474 OA ATOM 25 C LIG 1 4.854 1.514 -0.465 0.00 0.00 +0.031 A ATOM 26 C LIG 1 6.014 0.745 -0.681 0.00 0.00 +0.017 A ATOM 27 C LIG 1 2.560 -1.098 0.417 0.00 0.00 +0.222 A ATOM 28 C LIG 1 6.075 -0.686 -0.522 0.00 0.00 +0.063 A ENDROOT BRANCH 8 29 ATOM 29 C LIG 1 -0.478 2.349 -0.045 0.00 0.00 -0.003 A ATOM 30 C LIG 1 -0.234 3.195 1.046 0.00 0.00 +0.145 A ATOM 31 F LIG 1 -0.044 2.674 2.264 0.00 0.00 -0.204 F ATOM 32 C LIG 1 -0.205 4.585 0.894 0.00 0.00 +0.076 A ATOM 33 CL LIG 1 0.082 5.608 2.251 0.00 0.00 -0.081 Cl ATOM 34 C LIG 1 -0.420 5.159 -0.355 0.00 0.00 +0.023 A ATOM 35 C LIG 1 -0.665 4.340 -1.454 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -0.693 2.951 -1.300 0.00 0.00 +0.007 A ENDBRANCH 8 29 BRANCH 28 37 ATOM 37 C LIG 1 7.378 -1.348 -0.834 0.00 0.00 +0.337 C ATOM 38 O LIG 1 7.548 -2.479 -1.245 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 8.426 -0.541 -0.585 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 9.204 -1.096 -0.801 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 28 37 BRANCH 19 41 ATOM 41 C LIG 1 -2.462 -2.062 1.447 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -3.742 -2.351 0.722 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -3.749 -3.171 -0.546 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -4.316 -3.748 0.719 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 19 41 TORSDOF 5