REMARK Name = BDB032108 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.361 -0.787 1.312 0.00 0.00 +0.035 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 -3.694 0.546 -0.032 0.00 0.00 -0.018 A ATOM 3 C LIG 1 -2.653 -0.321 0.345 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -1.470 0.161 0.925 0.00 0.00 -0.047 A ATOM 5 C LIG 1 -1.329 1.536 1.138 0.00 0.00 +0.003 A ATOM 6 C LIG 1 -2.347 2.412 0.771 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -3.518 1.921 0.190 0.00 0.00 +0.008 A BRANCH 2 12 ATOM 8 C LIG 1 -7.366 -0.140 -0.674 0.00 0.00 +0.125 A ATOM 9 C LIG 1 -7.321 -0.963 -1.806 0.00 0.00 +0.005 A ATOM 10 C LIG 1 -6.070 -1.308 -2.334 0.00 0.00 +0.008 A ATOM 11 C LIG 1 -4.894 -0.821 -1.753 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -4.933 0.027 -0.635 0.00 0.00 -0.014 A ATOM 13 C LIG 1 -6.190 0.366 -0.111 0.00 0.00 +0.054 A BRANCH 8 14 ATOM 14 O LIG 1 -8.596 0.214 -0.185 0.00 0.00 -0.492 OA BRANCH 14 15 ATOM 15 C LIG 1 -8.787 -0.153 1.189 0.00 0.00 +0.229 C BRANCH 15 17 ATOM 16 C LIG 1 -9.377 0.789 3.453 0.00 0.00 +0.007 C ATOM 17 C LIG 1 -9.111 1.103 1.991 0.00 0.00 +0.038 C ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 8 14 BRANCH 9 18 ATOM 18 C LIG 1 -8.587 -1.486 -2.441 0.00 0.00 +0.159 C BRANCH 18 19 ATOM 19 C LIG 1 -9.284 -2.546 -1.625 0.00 0.00 +0.309 C ATOM 20 O LIG 1 -8.888 -3.117 -0.622 0.00 0.00 -0.251 OA BRANCH 19 21 ATOM 21 O LIG 1 -10.485 -2.876 -2.152 0.00 0.00 -0.480 OA ATOM 22 H LIG 1 -10.824 -3.564 -1.543 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 9 18 ENDBRANCH 2 12 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 C LIG 1 0.361 -1.427 0.118 0.00 0.00 +0.012 C BRANCH 23 24 ATOM 24 C LIG 1 0.956 -0.436 -0.884 0.00 0.00 +0.077 C BRANCH 24 25 ATOM 25 C LIG 1 2.022 0.462 -0.317 0.00 0.00 +0.134 A ATOM 26 N LIG 1 2.401 1.592 -0.951 0.00 0.00 -0.280 N ATOM 27 C LIG 1 3.387 2.150 -0.173 0.00 0.00 +0.347 A ATOM 28 O LIG 1 3.994 3.189 -0.381 0.00 0.00 -0.245 OA ATOM 29 N LIG 1 3.539 1.278 0.901 0.00 0.00 -0.209 N ATOM 30 N LIG 1 2.681 0.209 0.778 0.00 0.00 -0.153 NA BRANCH 26 31 ATOM 31 C LIG 1 1.914 2.180 -2.184 0.00 0.00 +0.125 C ATOM 32 C LIG 1 0.760 3.136 -1.933 0.00 0.00 +0.027 C ENDBRANCH 26 31 BRANCH 29 33 ATOM 33 C LIG 1 4.540 1.379 1.935 0.00 0.00 +0.184 C BRANCH 33 34 ATOM 34 C LIG 1 5.823 0.682 1.556 0.00 0.00 -0.026 A ATOM 35 C LIG 1 6.803 1.348 0.815 0.00 0.00 +0.006 A ATOM 36 C LIG 1 7.990 0.700 0.450 0.00 0.00 +0.004 A ATOM 37 C LIG 1 8.233 -0.636 0.808 0.00 0.00 -0.042 A ATOM 38 C LIG 1 7.230 -1.296 1.544 0.00 0.00 +0.004 A ATOM 39 C LIG 1 6.042 -0.653 1.907 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 9.530 -1.374 0.432 0.00 0.00 -0.013 C ATOM 41 C LIG 1 10.287 -1.761 1.721 0.00 0.00 +0.015 C ATOM 42 C LIG 1 10.495 -0.537 -0.436 0.00 0.00 +0.015 C ATOM 43 C LIG 1 9.199 -2.655 -0.364 0.00 0.00 +0.015 C ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 15