REMARK Name = BDB030372 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.074 -1.302 1.984 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -0.713 -0.229 2.599 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -0.279 0.203 3.793 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -1.794 0.415 1.993 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -2.392 1.403 2.678 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -2.270 0.029 0.729 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -1.609 -1.052 0.096 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -0.547 -1.721 0.733 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -2.037 -1.509 -1.256 0.00 0.00 +0.243 C ATOM 10 O LIG 1 -3.198 -1.383 -1.630 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -1.085 -2.048 -2.076 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -0.082 -1.932 -1.927 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -1.364 -2.235 -3.030 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -3.321 0.703 0.067 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -3.792 0.120 -0.639 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -3.754 2.041 0.041 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -5.042 2.328 -0.446 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -5.809 1.326 -0.906 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -5.559 3.621 -0.474 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -4.778 4.669 -0.001 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -5.520 6.608 -0.029 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -3.498 4.422 0.493 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -2.993 3.114 0.514 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 1.139 -1.947 2.611 0.00 0.00 +0.073 C BRANCH 24 29 ATOM 25 C LIG 1 3.883 -1.651 0.033 0.00 0.00 +0.139 A ATOM 26 N LIG 1 4.562 -0.551 0.393 0.00 0.00 -0.239 NA ATOM 27 C LIG 1 4.166 0.057 1.532 0.00 0.00 +0.113 A ATOM 28 C LIG 1 3.098 -0.371 2.307 0.00 0.00 +0.024 A ATOM 29 C LIG 1 2.409 -1.520 1.913 0.00 0.00 -0.038 A ATOM 30 C LIG 1 2.846 -2.197 0.771 0.00 0.00 +0.049 A BRANCH 25 31 ATOM 31 N LIG 1 4.285 -2.211 -1.202 0.00 0.00 -0.190 N ATOM 32 H LIG 1 4.491 -3.203 -1.114 0.00 0.00 +0.176 HD BRANCH 31 33 ATOM 33 S LIG 1 3.224 -2.019 -2.481 0.00 0.00 +0.110 S ATOM 34 O LIG 1 1.856 -1.989 -2.012 0.00 0.00 -0.138 OA ATOM 35 O LIG 1 3.643 -2.984 -3.471 0.00 0.00 -0.138 OA BRANCH 33 37 ATOM 36 C LIG 1 3.339 0.680 -2.320 0.00 0.00 +0.129 C ATOM 37 N LIG 1 3.638 -0.529 -3.076 0.00 0.00 -0.180 NA ATOM 38 H LIG 1 4.536 -0.540 -3.557 0.00 0.00 +0.149 HD ENDBRANCH 33 37 ENDBRANCH 31 33 ENDBRANCH 25 31 ENDBRANCH 24 29 ENDBRANCH 1 24 TORSDOF 8