REMARK Name = BDB054962 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.307 -0.380 -0.154 0.00 0.00 +0.043 A ATOM 2 N LIG 1 -0.840 0.402 0.004 0.00 0.00 -0.313 N ATOM 3 C LIG 1 -0.820 1.600 -0.662 0.00 0.00 +0.171 A ATOM 4 N LIG 1 -1.816 2.426 -0.583 0.00 0.00 -0.250 NA ATOM 5 C LIG 1 -2.702 1.723 0.430 0.00 0.00 +0.165 C ATOM 6 S LIG 1 0.652 1.792 -1.572 0.00 0.00 -0.045 S ATOM 7 C LIG 1 -2.163 0.235 0.567 0.00 0.00 +0.148 C ATOM 8 C LIG 1 1.204 0.243 -0.956 0.00 0.00 +0.097 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 2.529 -0.264 -1.368 0.00 0.00 +0.255 C ATOM 10 N LIG 1 3.602 0.015 -0.539 0.00 0.00 -0.294 N ATOM 11 C LIG 1 3.555 0.804 0.698 0.00 0.00 +0.126 C ATOM 12 C LIG 1 4.814 1.688 0.880 0.00 0.00 +0.068 C ATOM 13 C LIG 1 4.758 2.897 -0.062 0.00 0.00 +0.025 C ATOM 14 N LIG 1 6.105 0.987 0.716 0.00 0.00 -0.308 NA ATOM 15 H LIG 1 6.705 1.515 0.082 0.00 0.00 +0.123 HD ATOM 16 C LIG 1 5.955 -0.395 0.220 0.00 0.00 +0.068 C ATOM 17 C LIG 1 7.314 -0.915 -0.246 0.00 0.00 +0.025 C ATOM 18 C LIG 1 4.910 -0.523 -0.910 0.00 0.00 +0.126 C ATOM 19 O LIG 1 2.628 -0.931 -2.396 0.00 0.00 -0.269 OA ENDBRANCH 8 9 BRANCH 5 20 ATOM 20 C LIG 1 -4.186 1.891 0.176 0.00 0.00 -0.021 A ATOM 21 C LIG 1 -5.102 1.653 1.216 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -6.476 1.775 0.995 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -6.946 2.137 -0.265 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 -8.639 2.283 -0.535 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 -6.054 2.383 -1.305 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -4.680 2.262 -1.084 0.00 0.00 +0.007 A ENDBRANCH 5 20 BRANCH 7 27 ATOM 27 C LIG 1 -2.980 -0.817 -0.168 0.00 0.00 -0.022 A ATOM 28 C LIG 1 -3.024 -0.890 -1.572 0.00 0.00 +0.007 A ATOM 29 C LIG 1 -3.806 -1.853 -2.214 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -4.557 -2.751 -1.461 0.00 0.00 +0.041 A ATOM 31 CL LIG 1 -5.520 -3.937 -2.252 0.00 0.00 -0.084 Cl ATOM 32 C LIG 1 -4.533 -2.694 -0.070 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -3.750 -1.732 0.573 0.00 0.00 +0.007 A ENDBRANCH 7 27 BRANCH 1 35 ATOM 34 C LIG 1 -0.051 -2.883 -0.282 0.00 0.00 +0.014 C ATOM 35 C LIG 1 0.552 -1.720 0.505 0.00 0.00 +0.031 C ATOM 36 C LIG 1 0.146 -1.777 1.978 0.00 0.00 +0.014 C ENDBRANCH 1 35 TORSDOF 4