REMARK Name = BDB030814 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.180 1.969 2.491 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -1.068 1.266 1.666 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -1.941 1.906 0.756 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -2.864 1.117 -0.125 0.00 0.00 +0.055 A ATOM 5 N LIG 1 -2.664 -0.278 -0.104 0.00 0.00 -0.339 N ATOM 6 H LIG 1 -1.674 -0.489 0.017 0.00 0.00 +0.146 HD ATOM 7 C LIG 1 -3.265 -1.265 -0.996 0.00 0.00 +0.074 C ATOM 8 C LIG 1 -4.752 -1.475 -0.690 0.00 0.00 +0.033 C ATOM 9 C LIG 1 -5.604 -0.214 -0.634 0.00 0.00 +0.076 C ATOM 10 S LIG 1 -5.053 1.059 -1.797 0.00 0.00 -0.118 S ATOM 11 C LIG 1 -3.797 1.809 -0.823 0.00 0.00 +0.094 A ATOM 12 C LIG 1 -3.835 3.318 -0.839 0.00 0.00 +0.267 A ATOM 13 N LIG 1 -2.862 3.993 -0.113 0.00 0.00 -0.310 N ATOM 14 C LIG 1 -2.864 5.449 -0.158 0.00 0.00 +0.152 C ATOM 15 O LIG 1 -4.694 3.925 -1.484 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -1.942 3.309 0.725 0.00 0.00 +0.054 A ATOM 17 C LIG 1 -1.055 4.019 1.556 0.00 0.00 +0.028 A ATOM 18 C LIG 1 -0.187 3.357 2.429 0.00 0.00 +0.025 A ENDROOT BRANCH 7 19 ATOM 19 C LIG 1 -2.523 -2.568 -0.787 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -1.242 -2.847 -1.535 0.00 0.00 +0.005 C ATOM 21 C LIG 1 -2.488 -3.618 -1.871 0.00 0.00 +0.005 C ENDBRANCH 7 19 BRANCH 1 22 ATOM 22 N LIG 1 0.692 1.301 3.373 0.00 0.00 -0.298 N ATOM 23 H LIG 1 1.203 1.926 3.988 0.00 0.00 +0.154 HD BRANCH 22 26 ATOM 24 C LIG 1 2.356 -1.296 1.472 0.00 0.00 +0.220 A ATOM 25 N LIG 1 1.577 -0.248 1.779 0.00 0.00 -0.198 NA ATOM 26 C LIG 1 1.492 0.168 3.062 0.00 0.00 +0.147 A ATOM 27 C LIG 1 2.162 -0.496 4.076 0.00 0.00 +0.099 A ATOM 28 CL LIG 1 2.108 -0.014 5.724 0.00 0.00 -0.078 Cl ATOM 29 C LIG 1 2.904 -1.583 3.688 0.00 0.00 +0.137 A ATOM 30 N LIG 1 3.014 -1.995 2.409 0.00 0.00 -0.221 NA BRANCH 24 39 ATOM 31 C LIG 1 3.080 1.399 -0.959 0.00 0.00 +0.015 C ATOM 32 C LIG 1 2.910 0.027 -1.610 0.00 0.00 +0.073 C ATOM 33 C LIG 1 4.246 -0.705 -1.758 0.00 0.00 +0.257 C ATOM 34 F LIG 1 5.144 -0.253 -0.841 0.00 0.00 -0.205 F ATOM 35 F LIG 1 4.773 -0.390 -2.973 0.00 0.00 -0.205 F ATOM 36 C LIG 1 4.128 -2.219 -1.624 0.00 0.00 +0.073 C ATOM 37 C LIG 1 5.464 -2.915 -1.877 0.00 0.00 +0.015 C ATOM 38 C LIG 1 3.620 -2.520 -0.209 0.00 0.00 +0.117 C ATOM 39 N LIG 1 2.494 -1.659 0.145 0.00 0.00 -0.299 N ATOM 40 C LIG 1 1.880 -0.838 -0.884 0.00 0.00 +0.117 C ENDBRANCH 24 39 ENDBRANCH 22 26 ENDBRANCH 1 22 TORSDOF 4