REMARK Name = BDB048432 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.252 2.735 0.516 0.00 0.00 +0.120 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 -1.205 1.376 -0.425 0.00 0.00 +0.121 A ATOM 3 C LIG 1 0.163 1.459 -0.145 0.00 0.00 +0.050 A ATOM 4 C LIG 1 0.769 2.675 0.209 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -0.025 3.826 0.244 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -1.390 3.755 -0.038 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -1.981 2.532 -0.367 0.00 0.00 +0.045 A BRANCH 2 8 ATOM 8 O LIG 1 -1.642 0.117 -0.727 0.00 0.00 -0.492 OA BRANCH 8 9 ATOM 9 C LIG 1 -3.019 -0.074 -1.061 0.00 0.00 +0.235 C BRANCH 9 10 ATOM 10 C LIG 1 -3.860 -0.283 0.196 0.00 0.00 +0.100 C BRANCH 10 13 ATOM 11 C LIG 1 -6.391 1.921 0.527 0.00 0.00 +0.088 C ATOM 12 C LIG 1 -6.314 0.534 0.038 0.00 0.00 +0.126 A ATOM 13 C LIG 1 -5.307 -0.395 -0.114 0.00 0.00 +0.086 A ATOM 14 N LIG 1 -5.827 -1.551 -0.648 0.00 0.00 -0.214 NA ATOM 15 C LIG 1 -7.114 -1.295 -0.796 0.00 0.00 +0.228 A ATOM 16 O LIG 1 -7.477 -0.034 -0.400 0.00 0.00 -0.440 OA BRANCH 15 17 ATOM 17 C LIG 1 -8.172 -2.155 -1.321 0.00 0.00 +0.037 A ATOM 18 C LIG 1 -9.509 -1.732 -1.389 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -10.501 -2.578 -1.894 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -10.169 -3.856 -2.339 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -8.847 -4.291 -2.278 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -7.856 -3.446 -1.772 0.00 0.00 +0.013 A ENDBRANCH 15 17 ENDBRANCH 10 13 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 2 8 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 N LIG 1 2.659 2.558 1.925 0.00 0.00 -0.284 NA BRANCH 23 24 ATOM 24 C LIG 1 2.346 1.234 2.482 0.00 0.00 +0.120 C BRANCH 24 25 ATOM 25 C LIG 1 3.123 0.097 1.850 0.00 0.00 -0.033 A ATOM 26 C LIG 1 4.510 0.188 1.658 0.00 0.00 +0.008 A ATOM 27 C LIG 1 5.231 -0.873 1.100 0.00 0.00 +0.046 A ATOM 28 C LIG 1 4.578 -2.051 0.743 0.00 0.00 +0.121 A ATOM 29 C LIG 1 3.198 -2.150 0.933 0.00 0.00 +0.046 A ATOM 30 C LIG 1 2.476 -1.092 1.493 0.00 0.00 +0.008 A BRANCH 28 31 ATOM 31 O LIG 1 5.159 -3.154 0.179 0.00 0.00 -0.487 OA BRANCH 31 32 ATOM 32 C LIG 1 6.578 -3.294 0.292 0.00 0.00 +0.264 C BRANCH 32 33 ATOM 33 C LIG 1 7.344 -2.652 -0.845 0.00 0.00 -0.010 A ATOM 34 C LIG 1 6.778 -2.501 -2.119 0.00 0.00 +0.007 A ATOM 35 C LIG 1 7.514 -1.930 -3.159 0.00 0.00 +0.000 A ATOM 36 C LIG 1 8.827 -1.516 -2.942 0.00 0.00 +0.000 A ATOM 37 C LIG 1 9.407 -1.676 -1.685 0.00 0.00 +0.000 A ATOM 38 C LIG 1 8.672 -2.245 -0.643 0.00 0.00 +0.007 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 23 24 BRANCH 23 39 ATOM 39 C LIG 1 2.183 3.624 2.825 0.00 0.00 +0.206 C BRANCH 39 40 ATOM 40 C LIG 1 2.795 4.971 2.479 0.00 0.00 +0.319 C ATOM 41 O LIG 1 2.215 5.920 1.973 0.00 0.00 -0.250 OA BRANCH 40 42 ATOM 42 O LIG 1 4.109 5.056 2.777 0.00 0.00 -0.480 OA ATOM 43 H LIG 1 4.370 5.946 2.464 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 23 39 ENDBRANCH 1 23 TORSDOF 15