REMARK Name = BDB044940 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.924 3.534 -0.207 0.00 0.00 +0.125 A ATOM 2 C LIG 1 -1.784 3.009 0.427 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -1.947 1.991 1.386 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -3.204 1.446 1.673 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -4.322 1.967 1.020 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -4.184 3.005 0.093 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -2.701 4.551 -1.097 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -3.837 5.196 -1.673 0.00 0.00 +0.229 C BRANCH 8 10 ATOM 9 C LIG 1 -4.468 7.095 -3.206 0.00 0.00 +0.007 C ATOM 10 C LIG 1 -3.328 6.331 -2.556 0.00 0.00 +0.038 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 C LIG 1 -0.403 3.559 0.142 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 N LIG 1 0.602 2.514 0.147 0.00 0.00 -0.307 N ATOM 13 H LIG 1 0.325 1.612 -0.212 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 1.944 2.814 0.193 0.00 0.00 +0.244 C ATOM 15 O LIG 1 2.386 3.954 0.262 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C LIG 1 2.864 1.647 0.119 0.00 0.00 +0.037 A ATOM 17 C LIG 1 2.512 0.397 0.627 0.00 0.00 +0.015 A ATOM 18 C LIG 1 3.413 -0.674 0.543 0.00 0.00 +0.024 A ATOM 19 C LIG 1 4.681 -0.548 -0.049 0.00 0.00 +0.030 A ATOM 20 C LIG 1 5.015 0.734 -0.518 0.00 0.00 +0.024 A ATOM 21 C LIG 1 4.128 1.817 -0.441 0.00 0.00 +0.015 A BRANCH 19 22 ATOM 22 N LIG 1 5.568 -1.605 -0.107 0.00 0.00 -0.324 N ATOM 23 C LIG 1 5.179 -3.013 0.041 0.00 0.00 +0.074 C ATOM 24 C LIG 1 6.534 -3.684 0.333 0.00 0.00 +0.024 C ATOM 25 C LIG 1 7.578 -2.771 -0.321 0.00 0.00 +0.024 C ATOM 26 C LIG 1 4.587 -3.491 -1.300 0.00 0.00 +0.022 C ATOM 27 C LIG 1 5.562 -3.301 -2.473 0.00 0.00 +0.004 C ATOM 28 C LIG 1 6.332 -1.974 -2.394 0.00 0.00 +0.022 C ATOM 29 C LIG 1 6.766 -1.628 -0.955 0.00 0.00 +0.074 C ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 4 30 ATOM 30 C LIG 1 -3.327 0.309 2.660 0.00 0.00 +0.050 C BRANCH 30 31 ATOM 31 C LIG 1 -3.252 -1.105 2.051 0.00 0.00 +0.106 C BRANCH 31 32 ATOM 32 C LIG 1 -1.916 -1.298 1.362 0.00 0.00 +0.308 C ATOM 33 O LIG 1 -0.828 -1.277 1.922 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -1.966 -1.449 0.028 0.00 0.00 -0.480 OA ATOM 35 H LIG 1 -1.032 -1.575 -0.237 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 36 ATOM 36 C LIG 1 -4.478 -1.427 1.176 0.00 0.00 +0.050 C BRANCH 36 37 ATOM 37 C LIG 1 -4.711 -2.913 1.000 0.00 0.00 -0.047 A ATOM 38 C LIG 1 -4.411 -3.544 -0.215 0.00 0.00 +0.003 A ATOM 39 C LIG 1 -4.623 -4.914 -0.372 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.138 -5.667 0.680 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -5.444 -5.050 1.892 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -5.233 -3.679 2.052 0.00 0.00 +0.003 A ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 30 31 ENDBRANCH 4 30 TORSDOF 13