REMARK Name = BDB001442 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.502 3.955 1.562 0.00 0.00 +0.026 A ATOM 2 C LIG 1 -0.276 3.135 0.751 0.00 0.00 +0.031 A ATOM 3 C LIG 1 0.035 1.770 0.609 0.00 0.00 +0.059 A ATOM 4 C LIG 1 -0.790 1.031 -0.376 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.361 -0.195 -0.015 0.00 0.00 -0.275 N ATOM 6 C LIG 1 -0.896 -0.829 1.232 0.00 0.00 +0.194 C ATOM 7 C LIG 1 0.586 -1.210 0.995 0.00 0.00 +0.245 C ATOM 8 N LIG 1 1.518 -0.169 1.161 0.00 0.00 -0.268 N ATOM 9 O LIG 1 0.947 -2.339 0.652 0.00 0.00 -0.273 OA ATOM 10 O LIG 1 -0.906 1.559 -1.479 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 1.152 1.212 1.266 0.00 0.00 +0.049 A ATOM 12 C LIG 1 1.927 2.065 2.072 0.00 0.00 +0.025 A ATOM 13 C LIG 1 1.604 3.420 2.222 0.00 0.00 +0.018 A ENDROOT BRANCH 6 14 ATOM 14 C LIG 1 -1.781 -1.915 1.844 0.00 0.00 -0.018 A ATOM 15 C LIG 1 -2.727 -1.539 2.819 0.00 0.00 +0.007 A ATOM 16 C LIG 1 -3.565 -2.484 3.419 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -3.472 -3.822 3.050 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -4.506 -4.985 3.780 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -2.553 -4.218 2.085 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -1.714 -3.272 1.486 0.00 0.00 +0.007 A ENDBRANCH 6 14 BRANCH 1 23 ATOM 21 C LIG 1 -0.436 7.918 1.976 0.00 0.00 +0.106 C ATOM 22 C LIG 1 -0.098 6.502 1.833 0.00 0.00 -0.100 C ATOM 23 C LIG 1 0.177 5.339 1.711 0.00 0.00 -0.067 C ENDBRANCH 1 23 BRANCH 5 24 ATOM 24 C LIG 1 -2.058 -0.989 -1.059 0.00 0.00 +0.106 C ATOM 25 C LIG 1 -1.076 -1.515 -2.123 0.00 0.00 +0.033 C BRANCH 24 26 ATOM 26 C LIG 1 -3.304 -0.283 -1.625 0.00 0.00 -0.007 A ATOM 27 C LIG 1 -4.552 -0.301 -0.957 0.00 0.00 +0.031 A ATOM 28 C LIG 1 -5.622 0.451 -1.475 0.00 0.00 +0.043 A ATOM 29 C LIG 1 -5.508 1.129 -2.685 0.00 0.00 +0.043 A ATOM 30 CL LIG 1 -6.849 2.010 -3.306 0.00 0.00 -0.083 Cl ATOM 31 C LIG 1 -4.314 1.103 -3.385 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -3.224 0.410 -2.854 0.00 0.00 +0.009 A BRANCH 27 33 ATOM 33 N LIG 1 -4.728 -0.871 0.313 0.00 0.00 -0.358 N ATOM 34 H LIG 1 -4.138 -1.670 0.512 0.00 0.00 +0.142 HD ATOM 35 H LIG 1 -5.697 -1.065 0.548 0.00 0.00 +0.142 HD ENDBRANCH 27 33 ENDBRANCH 24 26 ENDBRANCH 5 24 BRANCH 8 36 ATOM 36 C LIG 1 2.936 -0.518 0.975 0.00 0.00 +0.129 C BRANCH 36 37 ATOM 37 C LIG 1 3.333 -0.505 -0.519 0.00 0.00 +0.104 C BRANCH 37 38 ATOM 38 N LIG 1 4.742 -0.874 -0.739 0.00 0.00 -0.296 NA ATOM 39 C LIG 1 4.981 -2.329 -0.590 0.00 0.00 +0.112 C ATOM 40 C LIG 1 5.108 -3.078 -1.927 0.00 0.00 +0.175 C ATOM 41 O LIG 1 6.170 -2.581 -2.752 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 6.427 -1.184 -2.556 0.00 0.00 +0.175 C ATOM 43 C LIG 1 5.188 -0.415 -2.075 0.00 0.00 +0.112 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 8 36 TORSDOF 8