REMARK Name = BDB064139 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.066 3.445 0.713 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.619 2.152 1.141 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.526 1.034 0.345 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -0.921 1.074 -0.734 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -2.479 2.324 2.304 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -2.227 3.758 2.779 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -1.882 4.481 1.482 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.191 2.546 0.403 0.00 0.00 -0.310 N ATOM 9 H LIG 1 0.728 1.971 -0.300 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.442 3.507 1.045 0.00 0.00 +0.234 C ATOM 11 O LIG 1 0.940 4.346 1.792 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 2.624 2.488 0.537 0.00 0.00 +0.139 C BRANCH 12 17 ATOM 13 C LIG 1 4.110 -1.014 -1.543 0.00 0.00 +0.026 A ATOM 14 C LIG 1 3.904 -1.028 -0.160 0.00 0.00 +0.132 A ATOM 15 F LIG 1 4.142 -2.140 0.550 0.00 0.00 -0.205 F ATOM 16 C LIG 1 3.438 0.099 0.520 0.00 0.00 +0.044 A ATOM 17 C LIG 1 3.172 1.282 -0.176 0.00 0.00 -0.028 A ATOM 18 C LIG 1 3.371 1.307 -1.562 0.00 0.00 +0.006 A ATOM 19 C LIG 1 3.838 0.174 -2.237 0.00 0.00 +0.012 A BRANCH 13 22 ATOM 20 C LIG 1 6.764 -2.802 -0.974 0.00 0.00 +0.067 C ATOM 21 C LIG 1 5.727 -2.984 -2.023 0.00 0.00 +0.053 A ATOM 22 C LIG 1 4.604 -2.199 -2.247 0.00 0.00 +0.044 A ATOM 23 S LIG 1 3.719 -2.836 -3.583 0.00 0.00 -0.075 S ATOM 24 C LIG 1 4.892 -4.065 -3.761 0.00 0.00 +0.156 A ATOM 25 N LIG 1 5.883 -4.049 -2.901 0.00 0.00 -0.252 NA ENDBRANCH 13 22 ENDBRANCH 12 17 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 26 ATOM 26 O LIG 1 -3.369 4.343 3.380 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -3.525 3.893 4.226 0.00 0.00 +0.210 HD ENDBRANCH 6 26 BRANCH 3 28 ATOM 28 C LIG 1 -2.159 -0.292 0.839 0.00 0.00 +0.164 C BRANCH 28 29 ATOM 29 C LIG 1 -1.108 -1.304 1.401 0.00 0.00 -0.011 C ATOM 30 C LIG 1 -0.330 -0.686 2.579 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -0.088 -1.769 0.340 0.00 0.00 +0.013 C ATOM 32 C LIG 1 -1.851 -2.551 1.930 0.00 0.00 +0.013 C ENDBRANCH 28 29 BRANCH 28 33 ATOM 33 N LIG 1 -2.873 -0.830 -0.322 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -2.303 -1.023 -1.139 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -4.185 -0.477 -0.558 0.00 0.00 +0.234 C ATOM 36 O LIG 1 -4.897 0.101 0.251 0.00 0.00 -0.274 OA BRANCH 35 37 ATOM 37 C LIG 1 -4.705 -0.850 -1.907 0.00 0.00 +0.133 C ATOM 38 C LIG 1 -5.978 -1.681 -1.989 0.00 0.00 +0.033 C ATOM 39 C LIG 1 -4.662 -2.316 -2.321 0.00 0.00 +0.033 C BRANCH 37 40 ATOM 40 C LIG 1 -4.502 0.144 -2.929 0.00 0.00 +0.079 C ATOM 41 N LIG 1 -4.322 0.915 -3.776 0.00 0.00 -0.195 NA ENDBRANCH 37 40 ENDBRANCH 35 37 ENDBRANCH 28 33 ENDBRANCH 3 28 TORSDOF 10