REMARK Name = BDB036319 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.431 0.861 -0.850 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -0.122 0.399 -1.122 0.00 0.00 +0.009 A ATOM 3 C LIG 1 1.017 0.980 -0.532 0.00 0.00 -0.028 A ATOM 4 C LIG 1 0.815 2.092 0.279 0.00 0.00 -0.040 A ATOM 5 C LIG 1 1.828 2.921 1.013 0.00 0.00 +0.036 C ATOM 6 C LIG 1 1.018 4.182 1.341 0.00 0.00 +0.009 C ATOM 7 C LIG 1 -0.441 3.736 1.481 0.00 0.00 +0.036 C ATOM 8 C LIG 1 -0.476 2.570 0.543 0.00 0.00 -0.044 A ATOM 9 C LIG 1 -1.597 1.963 0.001 0.00 0.00 +0.008 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.625 0.162 -1.504 0.00 0.00 +0.060 C BRANCH 10 21 ATOM 11 C LIG 1 -2.276 -2.449 -0.032 0.00 0.00 +0.046 C ATOM 12 C LIG 1 -3.462 -1.560 0.229 0.00 0.00 -0.017 A ATOM 13 C LIG 1 -4.432 -1.935 1.187 0.00 0.00 +0.116 A ATOM 14 N LIG 1 -4.499 -3.049 1.988 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 -5.595 -2.965 2.729 0.00 0.00 -0.065 NA ATOM 16 N LIG 1 -6.214 -1.818 2.401 0.00 0.00 -0.247 N ATOM 17 C LIG 1 -7.445 -1.471 3.059 0.00 0.00 +0.175 C ATOM 18 C LIG 1 -5.530 -1.123 1.439 0.00 0.00 +0.089 A ATOM 19 C LIG 1 -5.743 0.088 0.787 0.00 0.00 +0.030 A ATOM 20 C LIG 1 -4.785 0.467 -0.160 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -3.655 -0.325 -0.462 0.00 0.00 -0.034 A ENDBRANCH 10 21 BRANCH 10 22 ATOM 22 C LIG 1 -3.224 1.041 -2.620 0.00 0.00 +0.133 C BRANCH 22 23 ATOM 23 C LIG 1 -2.300 1.134 -3.803 0.00 0.00 +0.306 C ATOM 24 O LIG 1 -1.570 0.260 -4.237 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -2.388 2.323 -4.430 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 -1.753 2.244 -5.173 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 3 27 ATOM 27 C LIG 1 2.399 0.447 -0.831 0.00 0.00 +0.145 C BRANCH 27 28 ATOM 28 N LIG 1 2.480 -1.031 -0.925 0.00 0.00 -0.168 NA ATOM 29 S LIG 1 3.720 -1.657 -1.889 0.00 0.00 +0.066 S ATOM 30 O LIG 1 3.720 -0.908 -3.129 0.00 0.00 -0.153 OA ATOM 31 O LIG 1 3.635 -3.100 -1.903 0.00 0.00 -0.153 OA ATOM 32 C LIG 1 5.179 -1.212 -1.029 0.00 0.00 +0.168 A ATOM 33 C LIG 1 5.382 -1.655 0.262 0.00 0.00 +0.243 A ATOM 34 N LIG 1 6.494 -1.353 0.976 0.00 0.00 -0.218 NA ATOM 35 C LIG 1 7.425 -0.578 0.369 0.00 0.00 +0.134 A ATOM 36 C LIG 1 7.293 -0.087 -0.921 0.00 0.00 +0.061 A ATOM 37 CL LIG 1 8.512 0.898 -1.617 0.00 0.00 -0.082 Cl ATOM 38 O LIG 1 4.491 -2.466 0.911 0.00 0.00 -0.467 OA ATOM 39 C LIG 1 3.288 -1.778 1.329 0.00 0.00 +0.127 C ATOM 40 C LIG 1 2.918 -2.075 2.769 0.00 0.00 +0.053 C ATOM 41 C LIG 1 3.400 -0.707 2.392 0.00 0.00 +0.053 C ATOM 42 C LIG 1 6.148 -0.409 -1.637 0.00 0.00 +0.055 A ATOM 43 C LIG 1 2.169 -1.778 0.316 0.00 0.00 +0.157 C ENDBRANCH 27 28 ENDBRANCH 3 27 TORSDOF 7