REMARK Name = BDB003278 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.821 2.402 -2.525 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.772 1.538 -1.883 0.00 0.00 -0.024 A ATOM 3 C LIG 1 -0.796 1.160 -0.527 0.00 0.00 +0.110 A ATOM 4 C LIG 1 0.222 0.355 0.016 0.00 0.00 +0.052 A ATOM 5 C LIG 1 1.276 -0.085 -0.783 0.00 0.00 +0.035 A ATOM 6 C LIG 1 1.320 0.312 -2.123 0.00 0.00 +0.023 A ATOM 7 C LIG 1 0.310 1.111 -2.666 0.00 0.00 +0.007 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 2.330 -0.896 -0.322 0.00 0.00 -0.284 N ATOM 9 H LIG 1 3.074 -1.088 -0.994 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 2.432 -1.540 0.901 0.00 0.00 +0.239 C ATOM 11 O LIG 1 1.534 -1.627 1.736 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 3.755 -2.288 1.092 0.00 0.00 +0.243 C BRANCH 12 13 ATOM 13 N LIG 1 4.921 -1.405 1.002 0.00 0.00 -0.219 N ATOM 14 C LIG 1 5.428 -1.048 -0.243 0.00 0.00 +0.288 A ATOM 15 O LIG 1 4.881 -1.393 -1.292 0.00 0.00 -0.265 OA ATOM 16 C LIG 1 6.646 -0.190 -0.242 0.00 0.00 +0.126 A ATOM 17 CL LIG 1 7.296 0.248 -1.782 0.00 0.00 -0.076 Cl ATOM 18 C LIG 1 7.177 0.210 0.914 0.00 0.00 +0.084 A ATOM 19 CL LIG 1 8.566 1.199 1.093 0.00 0.00 -0.080 Cl ATOM 20 C LIG 1 6.512 -0.241 2.142 0.00 0.00 +0.154 A ATOM 21 N LIG 1 5.465 -0.998 2.197 0.00 0.00 -0.175 NA ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 5 8 BRANCH 3 22 ATOM 22 S LIG 1 -2.096 1.703 0.574 0.00 0.00 +0.061 S ATOM 23 O LIG 1 -1.763 1.309 1.927 0.00 0.00 -0.153 OA ATOM 24 O LIG 1 -2.386 3.089 0.271 0.00 0.00 -0.153 OA BRANCH 22 25 ATOM 25 N LIG 1 -3.432 0.749 0.086 0.00 0.00 -0.177 NA ATOM 26 C LIG 1 -4.744 1.227 0.616 0.00 0.00 +0.109 C ATOM 27 C LIG 1 -5.314 0.275 1.658 0.00 0.00 +0.017 C ATOM 28 C LIG 1 -5.546 -1.119 1.079 0.00 0.00 +0.003 C ATOM 29 C LIG 1 -4.543 -1.463 -0.019 0.00 0.00 +0.017 C ATOM 30 C LIG 1 -3.225 -0.725 0.182 0.00 0.00 +0.109 C ENDBRANCH 22 25 ENDBRANCH 3 22 TORSDOF 5