REMARK Name = BDB035680 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.843 0.771 0.519 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.341 0.834 1.263 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.528 0.930 2.462 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.453 0.759 0.308 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.812 0.779 0.559 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.687 0.696 -0.535 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.159 0.579 -1.843 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.770 0.559 -2.081 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.930 0.652 -0.975 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.563 0.650 -0.907 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.624 0.745 0.616 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -3.276 0.720 0.170 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -2.168 0.818 1.032 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -2.428 0.959 2.395 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.736 0.998 2.877 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.815 0.892 2.000 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 -5.843 0.596 -0.439 0.00 0.00 +0.076 C ATOM 18 C LIG 1 -7.308 0.852 0.063 0.00 0.00 +0.110 C ATOM 19 S LIG 1 -7.770 1.552 -1.590 0.00 0.00 -0.041 S ATOM 20 O LIG 1 -8.477 3.025 -1.307 0.00 0.00 -0.162 OA ATOM 21 C LIG 1 -5.938 1.781 -1.476 0.00 0.00 +0.110 C BRANCH 17 24 ATOM 22 C LIG 1 -5.724 -2.404 0.829 0.00 0.00 +0.151 C ATOM 23 N LIG 1 -5.667 -2.069 -0.568 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -5.713 -0.831 -1.152 0.00 0.00 +0.145 A ATOM 25 N LIG 1 -5.601 -0.972 -2.456 0.00 0.00 -0.134 NA ATOM 26 N LIG 1 -5.490 -2.312 -2.731 0.00 0.00 -0.138 NA ATOM 27 C LIG 1 -5.529 -2.958 -1.590 0.00 0.00 +0.224 A ENDBRANCH 17 24 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 28 ATOM 28 C LIG 1 1.208 0.428 -3.472 0.00 0.00 +0.418 C ATOM 29 F LIG 1 0.342 1.433 -3.773 0.00 0.00 -0.166 F ATOM 30 F LIG 1 0.509 -0.728 -3.634 0.00 0.00 -0.166 F ATOM 31 F LIG 1 2.155 0.440 -4.449 0.00 0.00 -0.166 F ENDBRANCH 8 28 BRANCH 6 32 ATOM 32 C LIG 1 5.182 0.692 -0.304 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 N LIG 1 5.617 -0.634 0.129 0.00 0.00 -0.307 NA ATOM 34 H LIG 1 5.424 -1.303 -0.615 0.00 0.00 +0.123 HD BRANCH 33 35 ATOM 35 C LIG 1 7.014 -0.652 0.603 0.00 0.00 +0.017 C ATOM 36 C LIG 1 7.082 -0.114 2.060 0.00 0.00 +0.022 C ATOM 37 C LIG 1 6.789 -1.540 2.567 0.00 0.00 +0.004 C ATOM 38 C LIG 1 7.265 -2.069 1.200 0.00 0.00 +0.022 C ATOM 39 C LIG 1 8.044 -0.188 -0.405 0.00 0.00 +0.027 C ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 7