REMARK Name = BDB009638 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.149 0.615 0.582 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.060 -0.453 0.065 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.461 0.032 -0.420 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.994 1.125 0.499 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.026 2.313 0.586 0.00 0.00 +0.052 C ATOM 6 C LIG 1 -2.646 3.310 1.592 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.668 1.820 1.086 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.002 2.578 1.796 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.448 -1.291 -1.057 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.009 -0.700 -2.256 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.512 -1.482 -3.288 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.589 -2.864 -3.139 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 1.233 -3.827 -4.410 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.144 -3.471 -1.968 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.376 -2.690 -0.933 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.471 -1.110 -0.543 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.932 -1.491 -1.815 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.836 -2.546 -1.954 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.382 -2.999 -3.521 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.295 -3.235 -0.836 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.846 -2.868 0.432 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.940 -1.815 0.578 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.198 0.236 1.168 0.00 0.00 +0.090 C BRANCH 23 25 ATOM 24 C LIG 1 0.892 -1.960 2.568 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.063 -0.447 2.551 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.219 -0.385 0.168 0.00 0.00 +0.107 C BRANCH 26 27 ATOM 27 N LIG 1 3.648 -0.181 0.509 0.00 0.00 -0.296 NA ATOM 28 C LIG 1 4.188 -1.243 1.387 0.00 0.00 +0.112 C ATOM 29 C LIG 1 5.695 -1.063 1.640 0.00 0.00 +0.175 C ATOM 30 O LIG 1 6.431 -1.064 0.411 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 5.962 -0.007 -0.434 0.00 0.00 +0.175 C ATOM 32 C LIG 1 4.463 -0.164 -0.733 0.00 0.00 +0.112 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 33 ATOM 33 C LIG 1 -1.800 2.986 -0.788 0.00 0.00 +0.093 C BRANCH 33 34 ATOM 34 C LIG 1 -1.173 4.356 -0.752 0.00 0.00 +0.153 A ATOM 35 N LIG 1 -0.063 4.624 -0.075 0.00 0.00 -0.275 N ATOM 36 H LIG 1 0.390 4.068 0.640 0.00 0.00 +0.173 HD ATOM 37 C LIG 1 0.179 5.934 -0.237 0.00 0.00 +0.440 A ATOM 38 O LIG 1 1.055 6.579 0.314 0.00 0.00 -0.221 OA ATOM 39 O LIG 1 -0.748 6.439 -1.115 0.00 0.00 -0.296 OA ATOM 40 N LIG 1 -1.633 5.360 -1.421 0.00 0.00 -0.059 NA ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8