REMARK Name = BDB064347 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.763 -0.086 1.839 0.00 0.00 -0.287 NA ATOM 2 C LIG 1 0.087 0.739 0.931 0.00 0.00 +0.152 C ATOM 3 C LIG 1 -0.458 0.448 -0.476 0.00 0.00 +0.059 C ATOM 4 C LIG 1 -1.995 0.475 -0.208 0.00 0.00 +0.037 C ATOM 5 C LIG 1 -2.782 -0.216 -1.296 0.00 0.00 -0.017 A ATOM 6 C LIG 1 -3.381 0.745 -2.116 0.00 0.00 +0.032 A ATOM 7 C LIG 1 -4.065 0.388 -3.264 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.194 -0.968 -3.558 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -3.623 -1.942 -2.727 0.00 0.00 +0.020 A ATOM 10 CL LIG 1 -5.052 -1.457 -4.968 0.00 0.00 -0.083 Cl ATOM 11 N LIG 1 -3.113 2.084 -1.726 0.00 0.00 -0.343 N ATOM 12 H LIG 1 -2.396 2.461 -2.349 0.00 0.00 +0.146 HD ATOM 13 C LIG 1 -2.901 -1.567 -1.590 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -2.597 1.914 -0.347 0.00 0.00 +0.115 C ATOM 15 C LIG 1 -2.110 -0.190 1.220 0.00 0.00 +0.071 C ENDROOT BRANCH 3 16 ATOM 16 C LIG 1 0.071 1.306 -1.621 0.00 0.00 -0.041 A ATOM 17 C LIG 1 0.056 0.773 -2.924 0.00 0.00 +0.005 A ATOM 18 C LIG 1 0.546 1.504 -4.008 0.00 0.00 +0.020 A ATOM 19 C LIG 1 1.066 2.777 -3.804 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 1.679 3.675 -5.136 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 1.093 3.324 -2.526 0.00 0.00 +0.020 A ATOM 22 C LIG 1 0.598 2.594 -1.440 0.00 0.00 +0.005 A ENDBRANCH 3 16 BRANCH 2 23 ATOM 23 C LIG 1 1.609 0.635 1.222 0.00 0.00 +0.235 C ATOM 24 N LIG 1 2.383 0.117 0.206 0.00 0.00 -0.281 N ATOM 25 H LIG 1 1.952 -0.098 -0.686 0.00 0.00 +0.155 HD ATOM 26 O LIG 1 2.049 1.008 2.310 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 3.779 -0.100 0.184 0.00 0.00 +0.076 A ATOM 28 C LIG 1 4.324 -0.553 -1.038 0.00 0.00 +0.142 A ATOM 29 C LIG 1 5.696 -0.796 -1.144 0.00 0.00 +0.062 A ATOM 30 C LIG 1 6.532 -0.585 -0.040 0.00 0.00 +0.062 A ATOM 31 C LIG 1 5.992 -0.135 1.168 0.00 0.00 +0.017 A ATOM 32 C LIG 1 4.619 0.105 1.279 0.00 0.00 +0.028 A BRANCH 28 33 ATOM 33 O LIG 1 3.413 -0.731 -2.056 0.00 0.00 -0.493 OA ATOM 34 C LIG 1 3.941 -0.953 -3.360 0.00 0.00 +0.277 C ENDBRANCH 28 33 BRANCH 30 35 ATOM 35 C LIG 1 7.982 -0.856 -0.201 0.00 0.00 +0.337 C ATOM 36 O LIG 1 8.520 -1.251 -1.219 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 8.686 -0.621 0.919 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 9.610 -0.836 0.672 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 30 35 ENDBRANCH 24 27 ENDBRANCH 2 23 BRANCH 1 40 ATOM 39 C LIG 1 0.143 -2.424 1.200 0.00 0.00 +0.020 C ATOM 40 C LIG 1 -0.186 -1.377 2.259 0.00 0.00 +0.082 C ENDBRANCH 1 40 BRANCH 15 41 ATOM 41 C LIG 1 -3.221 0.430 2.109 0.00 0.00 +0.026 C BRANCH 41 42 ATOM 42 C LIG 1 -3.625 -0.220 3.465 0.00 0.00 -0.036 C ATOM 43 C LIG 1 -3.897 -1.724 3.323 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -2.589 0.041 4.570 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -4.944 0.453 3.921 0.00 0.00 +0.010 C ENDBRANCH 41 42 ENDBRANCH 15 41 TORSDOF 9