REMARK Name = BDB030327 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.377 -0.090 -1.914 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -0.271 -0.761 -0.877 0.00 0.00 +0.164 A ATOM 3 F LIG 1 0.210 -1.940 -0.456 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -1.407 -0.232 -0.263 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -1.936 -0.918 0.762 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -1.953 0.999 -0.661 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -1.300 1.674 -1.722 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -0.145 1.140 -2.331 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -1.808 2.993 -2.188 0.00 0.00 +0.243 C ATOM 10 O LIG 1 -2.342 3.783 -1.419 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -1.681 3.280 -3.520 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -2.164 4.117 -3.828 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -1.557 2.551 -4.208 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -3.132 1.541 -0.103 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -3.167 2.568 -0.152 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -4.256 0.988 0.536 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -5.032 1.804 1.376 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -4.700 3.097 1.523 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -6.141 1.321 2.068 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -6.501 -0.018 1.942 0.00 0.00 +0.010 A ATOM 21 C LIG 1 -5.756 -0.847 1.098 0.00 0.00 +0.017 A ATOM 22 C LIG 1 -4.643 -0.348 0.406 0.00 0.00 +0.027 A BRANCH 20 23 ATOM 23 S LIG 1 -7.922 -0.628 2.825 0.00 0.00 -0.128 S ATOM 24 C LIG 1 -7.128 -1.906 3.836 0.00 0.00 +0.090 C ENDBRANCH 20 23 ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 25 ATOM 25 C LIG 1 1.626 -0.662 -2.537 0.00 0.00 +0.076 C BRANCH 25 29 ATOM 26 C LIG 1 4.612 -1.093 -0.236 0.00 0.00 +0.175 A ATOM 27 C LIG 1 3.469 -1.387 -0.974 0.00 0.00 +0.168 A ATOM 28 F LIG 1 2.958 -2.627 -0.953 0.00 0.00 -0.202 F ATOM 29 C LIG 1 2.876 -0.386 -1.743 0.00 0.00 -0.003 A ATOM 30 C LIG 1 3.476 0.879 -1.740 0.00 0.00 +0.026 A ATOM 31 C LIG 1 4.629 1.075 -0.988 0.00 0.00 +0.113 A ATOM 32 N LIG 1 5.221 0.113 -0.244 0.00 0.00 -0.236 NA BRANCH 26 33 ATOM 33 N LIG 1 5.258 -2.116 0.514 0.00 0.00 -0.187 N ATOM 34 H LIG 1 4.761 -3.004 0.436 0.00 0.00 +0.176 HD BRANCH 33 35 ATOM 35 S LIG 1 5.425 -1.781 2.146 0.00 0.00 +0.110 S ATOM 36 O LIG 1 5.937 -2.982 2.760 0.00 0.00 -0.138 OA ATOM 37 O LIG 1 4.212 -1.152 2.610 0.00 0.00 -0.138 OA BRANCH 35 39 ATOM 38 C LIG 1 7.967 -1.079 1.700 0.00 0.00 +0.129 C ATOM 39 N LIG 1 6.638 -0.628 2.112 0.00 0.00 -0.180 NA ATOM 40 H LIG 1 6.292 0.170 1.572 0.00 0.00 +0.149 HD ENDBRANCH 35 39 ENDBRANCH 33 35 ENDBRANCH 26 33 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 9