REMARK Name = BDB019283 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.492 1.245 0.042 0.00 0.00 +0.047 C ATOM 2 C LIG 1 4.990 -0.162 0.195 0.00 0.00 -0.011 A ATOM 3 C LIG 1 3.638 -0.540 -0.011 0.00 0.00 +0.073 A ATOM 4 C LIG 1 3.209 -1.869 0.031 0.00 0.00 +0.090 A ATOM 5 N LIG 1 1.876 -1.981 -0.262 0.00 0.00 -0.232 NA ATOM 6 C LIG 1 1.450 -0.754 -0.454 0.00 0.00 +0.116 A ATOM 7 C LIG 1 0.060 -0.352 -0.833 0.00 0.00 +0.082 C ATOM 8 C LIG 1 -1.008 -0.769 0.192 0.00 0.00 +0.068 C ATOM 9 C LIG 1 -2.179 0.162 -0.201 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -3.255 0.296 0.854 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -4.469 -0.170 0.344 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -5.631 -0.182 1.086 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -5.553 0.300 2.393 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -4.342 0.780 2.924 0.00 0.00 +0.020 A ATOM 15 CL LIG 1 -6.968 0.314 3.374 0.00 0.00 -0.083 Cl ATOM 16 N LIG 1 -4.316 -0.580 -0.972 0.00 0.00 -0.283 N ATOM 17 H LIG 1 -5.050 -0.937 -1.567 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -3.178 0.783 2.148 0.00 0.00 +0.009 A ATOM 19 N LIG 1 -1.522 1.468 -0.508 0.00 0.00 -0.281 NA ATOM 20 C LIG 1 -3.007 -0.408 -1.412 0.00 0.00 +0.243 C ATOM 21 O LIG 1 -2.613 -0.643 -2.545 0.00 0.00 -0.273 OA ATOM 22 C LIG 1 -0.143 1.176 -0.955 0.00 0.00 +0.071 C ATOM 23 C LIG 1 0.825 1.960 -0.053 0.00 0.00 +0.041 C ATOM 24 C LIG 1 2.270 1.579 -0.345 0.00 0.00 +0.125 C ATOM 25 C LIG 1 4.114 -2.894 0.330 0.00 0.00 +0.031 A ATOM 26 C LIG 1 5.439 -2.558 0.605 0.00 0.00 +0.017 A ATOM 27 N LIG 1 2.473 0.148 -0.279 0.00 0.00 -0.327 N ATOM 28 C LIG 1 5.866 -1.223 0.560 0.00 0.00 +0.064 A ENDROOT BRANCH 8 29 ATOM 29 C LIG 1 -1.348 -2.247 0.305 0.00 0.00 -0.004 A ATOM 30 C LIG 1 -1.715 -2.769 1.556 0.00 0.00 +0.145 A ATOM 31 F LIG 1 -1.741 -1.953 2.623 0.00 0.00 -0.204 F ATOM 32 C LIG 1 -2.054 -4.114 1.714 0.00 0.00 +0.076 A ATOM 33 CL LIG 1 -2.514 -4.727 3.257 0.00 0.00 -0.081 Cl ATOM 34 C LIG 1 -2.030 -4.971 0.618 0.00 0.00 +0.023 A ATOM 35 C LIG 1 -1.663 -4.477 -0.632 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -1.326 -3.128 -0.788 0.00 0.00 +0.007 A ENDBRANCH 8 29 BRANCH 28 37 ATOM 37 C LIG 1 7.294 -1.009 0.902 0.00 0.00 +0.337 C ATOM 38 O LIG 1 8.220 -1.732 0.589 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 7.472 0.052 1.709 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 8.431 0.034 1.911 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 28 37 BRANCH 19 41 ATOM 41 C LIG 1 -2.279 2.341 -1.407 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -1.768 3.750 -1.319 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -0.812 4.309 -2.345 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -2.240 4.774 -2.321 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 19 41 TORSDOF 5