REMARK Name = BDB061144 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.397 -0.123 0.344 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -1.574 1.212 0.787 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -0.471 2.068 0.763 0.00 0.00 +0.025 A ATOM 4 C LIG 1 0.776 1.615 0.318 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.961 0.293 -0.116 0.00 0.00 -0.016 A ATOM 6 C LIG 1 -0.148 -0.570 -0.094 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.847 1.600 1.248 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -3.000 1.557 2.720 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -2.710 2.918 3.391 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -3.518 4.012 2.810 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -3.228 5.282 3.471 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.257 4.102 1.359 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.480 2.770 0.605 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 2.280 -0.176 -0.580 0.00 0.00 -0.018 A ATOM 15 C LIG 1 2.420 -0.843 -1.811 0.00 0.00 +0.009 A ATOM 16 C LIG 1 3.670 -1.286 -2.255 0.00 0.00 +0.013 A ATOM 17 C LIG 1 4.804 -1.054 -1.475 0.00 0.00 +0.037 A ATOM 18 C LIG 1 4.687 -0.420 -0.235 0.00 0.00 +0.013 A ATOM 19 C LIG 1 3.433 0.021 0.202 0.00 0.00 +0.009 A BRANCH 17 20 ATOM 20 C LIG 1 6.116 -1.544 -1.957 0.00 0.00 +0.247 C ATOM 21 N LIG 1 7.184 -0.656 -2.013 0.00 0.00 -0.293 N ATOM 22 C LIG 1 8.495 -1.170 -2.409 0.00 0.00 +0.136 C ATOM 23 C LIG 1 9.611 -0.219 -1.968 0.00 0.00 +0.179 C ATOM 24 O LIG 1 9.478 1.112 -2.486 0.00 0.00 -0.377 OA ATOM 25 C LIG 1 8.134 1.477 -2.829 0.00 0.00 +0.179 C ATOM 26 C LIG 1 7.076 0.806 -1.946 0.00 0.00 +0.136 C ATOM 27 O LIG 1 6.206 -2.724 -2.288 0.00 0.00 -0.270 OA ENDBRANCH 17 20 ENDBRANCH 5 14 BRANCH 1 29 ATOM 28 C LIG 1 -2.703 -2.236 -0.024 0.00 0.00 +0.250 C ATOM 29 N LIG 1 -2.556 -0.929 0.369 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -3.364 -0.415 0.717 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 -1.845 -2.968 -0.503 0.00 0.00 -0.270 OA BRANCH 28 36 ATOM 32 C LIG 1 -7.088 -3.118 2.427 0.00 0.00 +0.048 C ATOM 33 C LIG 1 -6.191 -3.188 1.224 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -4.873 -2.694 1.237 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 -4.236 -2.032 2.709 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 -4.085 -2.770 0.076 0.00 0.00 +0.057 A ATOM 37 C LIG 1 -4.590 -3.383 -1.082 0.00 0.00 +0.040 A ATOM 38 C LIG 1 -5.869 -3.933 -1.096 0.00 0.00 +0.061 A ATOM 39 C LIG 1 -6.666 -3.784 0.048 0.00 0.00 +0.148 A ATOM 40 F LIG 1 -7.923 -4.259 0.014 0.00 0.00 -0.203 F BRANCH 38 41 ATOM 41 N LIG 1 -6.411 -4.423 -2.294 0.00 0.00 -0.356 N ATOM 42 H LIG 1 -5.731 -4.842 -2.921 0.00 0.00 +0.142 HD ATOM 43 H LIG 1 -7.226 -5.017 -2.144 0.00 0.00 +0.142 HD ENDBRANCH 38 41 ENDBRANCH 28 36 ENDBRANCH 1 29 TORSDOF 6