REMARK Name = BDB009785 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.967 -2.335 -1.180 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -1.152 -2.231 0.345 0.00 0.00 +0.055 C ATOM 3 C LIG 1 0.057 -1.486 0.931 0.00 0.00 +0.223 C ATOM 4 O LIG 1 1.052 -2.125 1.288 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 0.029 -0.084 0.950 0.00 0.00 -0.289 N ATOM 6 C LIG 1 -1.076 0.627 0.267 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.466 0.011 0.600 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -2.458 -1.521 0.735 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -1.119 2.133 0.559 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.266 2.623 1.870 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.318 3.997 2.114 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.226 4.893 1.052 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.286 6.585 1.353 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.082 4.427 -0.253 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.029 3.053 -0.499 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -3.571 0.493 -0.339 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.633 1.255 0.178 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.646 1.722 -0.661 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.933 2.659 -0.006 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.622 1.437 -2.023 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.577 0.680 -2.549 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.559 0.212 -1.714 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 1.345 0.613 1.095 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 2.022 0.224 2.399 0.00 0.00 +0.011 C ATOM 25 C LIG 1 3.369 -0.453 2.509 0.00 0.00 +0.006 C ATOM 26 C LIG 1 3.230 0.991 2.892 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.214 0.556 -0.193 0.00 0.00 +0.128 C BRANCH 27 28 ATOM 28 N LIG 1 2.236 -0.786 -0.803 0.00 0.00 -0.188 NA ATOM 29 H LIG 1 2.364 -1.562 -0.140 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 S LIG 1 3.044 -0.988 -2.253 0.00 0.00 +0.065 S ATOM 31 O LIG 1 2.857 -2.359 -2.670 0.00 0.00 -0.153 OA ATOM 32 O LIG 1 2.698 0.125 -3.112 0.00 0.00 -0.153 OA BRANCH 30 33 ATOM 33 C LIG 1 4.785 -0.806 -1.948 0.00 0.00 +0.142 A ATOM 34 S LIG 1 5.479 -1.907 -0.838 0.00 0.00 -0.077 S ATOM 35 C LIG 1 7.028 -1.199 -1.008 0.00 0.00 +0.047 A ATOM 36 C LIG 1 7.021 -0.146 -1.895 0.00 0.00 +0.010 A ATOM 37 C LIG 1 5.724 0.081 -2.439 0.00 0.00 +0.036 A ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 38 ATOM 38 C LIG 1 -1.139 -3.666 0.942 0.00 0.00 +0.136 C BRANCH 38 39 ATOM 39 C LIG 1 -2.323 -4.508 0.558 0.00 0.00 +0.306 C ATOM 40 O LIG 1 -3.403 -4.528 1.125 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 -2.103 -5.262 -0.533 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 -2.940 -5.755 -0.663 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 11