REMARK Name = BDB042180 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.528 -1.189 -1.911 0.00 0.00 +0.119 C ENDROOT BRANCH 1 8 ATOM 2 N LIG 1 5.797 0.191 0.810 0.00 0.00 -0.282 N ATOM 3 C LIG 1 5.401 -1.108 1.096 0.00 0.00 +0.248 C ATOM 4 O LIG 1 5.978 -1.931 1.781 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 4.123 -1.323 0.409 0.00 0.00 +0.042 A ATOM 6 C LIG 1 3.827 -0.176 -0.325 0.00 0.00 -0.018 A ATOM 7 C LIG 1 2.667 -0.108 -1.079 0.00 0.00 +0.010 A ATOM 8 C LIG 1 1.799 -1.216 -1.080 0.00 0.00 -0.033 A ATOM 9 C LIG 1 2.131 -2.372 -0.330 0.00 0.00 +0.005 A ATOM 10 C LIG 1 3.303 -2.433 0.425 0.00 0.00 +0.014 A ATOM 11 C LIG 1 4.914 0.833 -0.156 0.00 0.00 +0.144 C BRANCH 2 18 ATOM 12 O LIG 1 10.453 3.071 0.646 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 9.512 2.313 0.861 0.00 0.00 +0.219 C ATOM 14 N LIG 1 9.299 1.208 0.076 0.00 0.00 -0.255 N ATOM 15 H LIG 1 9.918 1.134 -0.721 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 8.099 0.549 -0.068 0.00 0.00 +0.240 C ATOM 17 O LIG 1 7.855 -0.073 -1.099 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 7.135 0.676 1.124 0.00 0.00 +0.163 C ATOM 19 C LIG 1 7.132 2.124 1.605 0.00 0.00 +0.041 C ATOM 20 C LIG 1 8.544 2.528 2.001 0.00 0.00 +0.098 C ENDBRANCH 2 18 ENDBRANCH 1 8 BRANCH 1 21 ATOM 21 N LIG 1 -0.675 -1.526 -1.139 0.00 0.00 -0.296 NA ATOM 22 C LIG 1 -1.053 -0.480 -0.168 0.00 0.00 +0.100 C ATOM 23 C LIG 1 -2.240 0.408 -0.608 0.00 0.00 +0.100 C ATOM 24 N LIG 1 -3.489 -0.324 -0.939 0.00 0.00 -0.289 NA ATOM 25 C LIG 1 -3.165 -1.715 -1.350 0.00 0.00 +0.100 C ATOM 26 C LIG 1 -1.796 -1.833 -2.050 0.00 0.00 +0.100 C BRANCH 24 27 ATOM 27 C LIG 1 -4.474 -0.303 0.181 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 C LIG 1 -5.723 -1.157 -0.089 0.00 0.00 -0.026 A ATOM 29 C LIG 1 -6.127 -2.126 0.847 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -7.266 -2.903 0.623 0.00 0.00 +0.015 A ATOM 31 C LIG 1 -8.014 -2.716 -0.537 0.00 0.00 +0.018 A ATOM 32 BR LIG 1 -9.555 -3.768 -0.839 0.00 0.00 -0.050 Br ATOM 33 C LIG 1 -7.635 -1.760 -1.476 0.00 0.00 +0.015 A ATOM 34 C LIG 1 -6.496 -0.984 -1.251 0.00 0.00 +0.006 A ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 -4.912 1.113 0.588 0.00 0.00 -0.026 A ATOM 36 C LIG 1 -5.123 1.414 1.944 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -5.539 2.688 2.336 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -5.757 3.676 1.379 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -5.563 3.393 0.030 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.147 2.120 -0.364 0.00 0.00 +0.005 A ENDBRANCH 27 35 ENDBRANCH 24 27 ENDBRANCH 1 21 TORSDOF 6