REMARK Name = BDB009721 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.410 0.315 -0.398 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.418 -0.527 0.295 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.877 -0.077 -0.022 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -3.059 1.448 -0.148 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.821 2.312 0.158 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.583 2.449 1.671 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.589 1.690 -0.505 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.248 2.422 -1.040 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.282 -2.026 -0.005 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.367 -2.525 -1.317 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.252 -3.894 -1.568 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.058 -4.777 -0.509 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.916 -6.463 -0.818 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.978 -4.304 0.798 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.090 -2.935 1.051 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.904 -0.705 0.920 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.745 -1.726 0.444 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.673 -2.336 1.289 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.685 -3.588 0.682 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.783 -1.940 2.618 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.957 -0.929 3.104 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.023 -0.318 2.263 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.967 -0.221 -0.643 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 2.505 -1.021 -2.538 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.335 -0.133 -2.143 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.019 0.447 0.285 0.00 0.00 +0.128 C BRANCH 26 27 ATOM 27 N LIG 1 3.120 -0.484 0.591 0.00 0.00 -0.188 NA ATOM 28 H LIG 1 2.886 -1.412 0.947 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 S LIG 1 4.484 0.137 1.357 0.00 0.00 +0.060 S ATOM 30 O LIG 1 4.069 1.255 2.171 0.00 0.00 -0.153 OA ATOM 31 O LIG 1 5.165 -1.006 1.925 0.00 0.00 -0.153 OA BRANCH 29 32 ATOM 32 C LIG 1 5.442 0.718 0.008 0.00 0.00 +0.123 A ATOM 33 C LIG 1 5.456 2.067 -0.293 0.00 0.00 +0.139 A ATOM 34 N LIG 1 6.179 2.587 -1.314 0.00 0.00 -0.261 NA ATOM 35 C LIG 1 6.928 1.723 -2.037 0.00 0.00 +0.111 A ATOM 36 C LIG 1 6.987 0.360 -1.790 0.00 0.00 +0.022 A ATOM 37 C LIG 1 6.231 -0.154 -0.741 0.00 0.00 +0.031 A ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 38 ATOM 38 C LIG 1 -2.072 3.713 -0.472 0.00 0.00 +0.136 C BRANCH 38 39 ATOM 39 C LIG 1 -1.232 4.845 0.079 0.00 0.00 +0.306 C ATOM 40 O LIG 1 -1.681 5.702 0.826 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 0.055 4.833 -0.317 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 0.300 4.039 -0.851 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 11