REMARK Name = BDB030006 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.746 -1.593 -0.765 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.566 -0.721 -0.260 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 1.403 -1.488 -2.125 0.00 0.00 -0.228 N ATOM 4 H LIG 1 1.243 -2.305 -2.723 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 2.688 -0.996 -2.253 0.00 0.00 +0.262 C ATOM 6 O LIG 1 3.412 -1.369 -3.173 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 3.213 -0.014 -1.280 0.00 0.00 +0.075 A ATOM 8 C LIG 1 2.424 1.006 -0.756 0.00 0.00 +0.154 A ATOM 9 F LIG 1 1.132 1.115 -1.106 0.00 0.00 -0.203 F ATOM 10 C LIG 1 2.971 1.922 0.138 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 1.989 3.169 0.808 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 4.315 1.835 0.500 0.00 0.00 +0.033 A ATOM 13 C LIG 1 5.135 0.829 -0.035 0.00 0.00 +0.004 A ATOM 14 C LIG 1 4.572 -0.090 -0.932 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 6.535 0.773 0.355 0.00 0.00 +0.089 A ATOM 16 N LIG 1 7.096 1.658 1.249 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 8.357 1.304 1.356 0.00 0.00 +0.199 A ATOM 18 N LIG 1 8.635 0.227 0.568 0.00 0.00 -0.339 N ATOM 19 C LIG 1 9.918 -0.416 0.445 0.00 0.00 +0.150 C ATOM 20 C LIG 1 7.485 -0.128 -0.080 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -0.517 -2.726 -0.624 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -0.786 -2.890 0.785 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.148 -3.841 -1.472 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -1.877 -1.865 -1.415 0.00 0.00 +0.192 C BRANCH 24 32 ATOM 25 N LIG 1 -6.135 0.456 1.602 0.00 0.00 -0.299 N ATOM 26 H LIG 1 -6.381 1.363 1.240 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 -5.585 -0.377 0.661 0.00 0.00 +0.303 C ATOM 28 N LIG 1 -4.795 0.263 -0.266 0.00 0.00 -0.279 N ATOM 29 C LIG 1 -4.005 -0.497 -1.219 0.00 0.00 +0.083 C ATOM 30 C LIG 1 -3.746 0.552 -2.312 0.00 0.00 +0.025 C ATOM 31 C LIG 1 -3.819 1.907 -1.584 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -2.707 -0.963 -0.496 0.00 0.00 +0.032 C ATOM 33 C LIG 1 -1.924 0.257 0.047 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -2.841 1.321 0.687 0.00 0.00 +0.023 C ATOM 35 C LIG 1 -4.129 1.549 -0.126 0.00 0.00 +0.078 C ATOM 36 O LIG 1 -5.772 -1.589 0.646 0.00 0.00 -0.253 OA BRANCH 25 38 ATOM 37 C LIG 1 -6.238 -0.763 3.740 0.00 0.00 +0.024 C ATOM 38 C LIG 1 -7.011 -0.071 2.630 0.00 0.00 +0.102 C ENDBRANCH 25 38 ENDBRANCH 24 32 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 7