REMARK Name = BDB033801 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.305 -0.392 0.784 0.00 0.00 +0.223 A ATOM 2 N LIG 1 -1.477 -0.849 0.314 0.00 0.00 -0.178 NA ATOM 3 C LIG 1 -2.495 -0.959 1.196 0.00 0.00 +0.239 A ATOM 4 C LIG 1 -2.381 -0.676 2.539 0.00 0.00 +0.120 A ATOM 5 CL LIG 1 -3.655 -0.847 3.672 0.00 0.00 -0.076 Cl ATOM 6 C LIG 1 -1.144 -0.225 2.921 0.00 0.00 +0.139 A ATOM 7 N LIG 1 -0.103 -0.076 2.072 0.00 0.00 -0.221 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 0.705 -0.289 -0.168 0.00 0.00 -0.284 N ATOM 9 H LIG 1 0.339 -0.575 -1.064 0.00 0.00 +0.155 HD BRANCH 8 13 ATOM 10 C LIG 1 4.686 1.097 -0.221 0.00 0.00 +0.105 A ATOM 11 C LIG 1 3.934 1.244 0.944 0.00 0.00 +0.030 A ATOM 12 C LIG 1 2.611 0.789 0.976 0.00 0.00 +0.025 A ATOM 13 C LIG 1 2.014 0.204 -0.148 0.00 0.00 +0.034 A ATOM 14 C LIG 1 2.794 0.076 -1.312 0.00 0.00 +0.025 A ATOM 15 C LIG 1 4.118 0.523 -1.358 0.00 0.00 +0.030 A BRANCH 10 16 ATOM 16 S LIG 1 6.362 1.679 -0.258 0.00 0.00 +0.058 S ATOM 17 O LIG 1 6.438 2.861 0.570 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 6.812 1.678 -1.633 0.00 0.00 -0.153 OA BRANCH 16 20 ATOM 19 C LIG 1 7.161 -0.896 0.062 0.00 0.00 +0.127 C ATOM 20 N LIG 1 7.182 0.469 0.559 0.00 0.00 -0.193 NA ATOM 21 H LIG 1 7.309 0.639 1.555 0.00 0.00 +0.148 HD ENDBRANCH 16 20 ENDBRANCH 10 16 ENDBRANCH 8 13 ENDBRANCH 1 8 BRANCH 3 22 ATOM 22 O LIG 1 -3.697 -1.466 0.741 0.00 0.00 -0.467 OA BRANCH 22 23 ATOM 23 C LIG 1 -4.032 -1.056 -0.597 0.00 0.00 +0.234 C ATOM 24 C LIG 1 -4.778 0.285 -0.605 0.00 0.00 +0.125 C ATOM 25 C LIG 1 -4.813 0.899 -2.009 0.00 0.00 +0.047 C ATOM 26 C LIG 1 -6.166 -0.161 -0.154 0.00 0.00 +0.198 C ATOM 27 O LIG 1 -6.401 -1.445 -0.749 0.00 0.00 -0.373 OA ATOM 28 C LIG 1 -5.119 -2.013 -1.093 0.00 0.00 +0.207 C BRANCH 24 29 ATOM 29 O LIG 1 -4.214 1.251 0.280 0.00 0.00 -0.383 OA ATOM 30 H LIG 1 -4.798 2.030 0.291 0.00 0.00 +0.210 HD ENDBRANCH 24 29 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 7