REMARK Name = BDB009895 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.098 0.413 -0.088 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.093 -0.317 -0.596 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.328 0.621 -0.710 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -2.447 1.627 0.454 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.436 1.467 1.606 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.764 0.298 2.555 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.028 1.244 1.028 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.952 1.734 1.590 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.891 -1.119 -1.887 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.834 -2.525 -1.824 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.659 -3.288 -2.981 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.540 -2.656 -4.215 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.325 -3.595 -5.640 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.595 -1.268 -4.302 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.769 -0.504 -3.144 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.633 -0.132 -0.924 0.00 0.00 -0.023 A ATOM 17 C LIG 1 -4.158 -1.025 0.018 0.00 0.00 +0.027 A ATOM 18 C LIG 1 -5.355 -1.686 -0.245 0.00 0.00 +0.059 A ATOM 19 CL LIG 1 -6.010 -2.788 0.894 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 -5.999 -1.434 -1.443 0.00 0.00 +0.130 A ATOM 21 N LIG 1 -5.527 -0.580 -2.380 0.00 0.00 -0.262 NA ATOM 22 C LIG 1 -4.362 0.047 -2.100 0.00 0.00 +0.114 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.468 0.106 -0.609 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 2.252 2.568 -1.020 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.988 1.183 -1.591 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.504 -0.261 0.490 0.00 0.00 +0.128 C BRANCH 26 27 ATOM 27 N LIG 1 3.556 -1.127 -0.073 0.00 0.00 -0.192 NA ATOM 28 H LIG 1 3.381 -2.131 -0.101 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 S LIG 1 5.163 -0.739 0.214 0.00 0.00 +0.032 S ATOM 30 O LIG 1 5.385 0.608 -0.264 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 5.925 -1.863 -0.285 0.00 0.00 -0.158 OA BRANCH 29 32 ATOM 32 C LIG 1 5.357 -0.675 2.020 0.00 0.00 +0.148 C ATOM 33 C LIG 1 5.267 -2.013 2.702 0.00 0.00 +0.029 C ATOM 34 C LIG 1 6.599 -1.326 2.559 0.00 0.00 +0.029 C ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -1.382 2.790 2.432 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 C LIG 1 -2.696 3.250 3.009 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -3.697 2.584 3.206 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -2.668 4.554 3.344 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -3.556 4.734 3.718 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11