REMARK Name = BDB040801 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.046 2.185 -0.948 0.00 0.00 +0.401 C ATOM 2 N LIG 1 -0.079 2.443 -0.024 0.00 0.00 -0.275 N ATOM 3 H LIG 1 -0.365 2.322 0.938 0.00 0.00 +0.152 HD ATOM 4 O LIG 1 -0.908 2.279 -2.158 0.00 0.00 -0.226 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.272 2.898 -0.394 0.00 0.00 +0.111 C ATOM 6 C LIG 1 2.093 1.931 -1.269 0.00 0.00 +0.129 C ATOM 7 N LIG 1 3.211 2.221 -0.411 0.00 0.00 -0.326 N ATOM 8 C LIG 1 2.361 2.647 0.665 0.00 0.00 +0.129 C BRANCH 7 9 ATOM 9 C LIG 1 4.413 1.492 -0.308 0.00 0.00 +0.035 A ATOM 10 C LIG 1 5.199 1.558 0.847 0.00 0.00 +0.062 A ATOM 11 C LIG 1 6.390 0.839 0.937 0.00 0.00 +0.132 A ATOM 12 F LIG 1 7.112 0.936 2.064 0.00 0.00 -0.205 F ATOM 13 C LIG 1 6.846 0.037 -0.109 0.00 0.00 +0.035 A ATOM 14 C LIG 1 6.064 -0.011 -1.262 0.00 0.00 +0.132 A ATOM 15 F LIG 1 6.464 -0.750 -2.307 0.00 0.00 -0.205 F ATOM 16 C LIG 1 4.871 0.704 -1.370 0.00 0.00 +0.062 A BRANCH 13 17 ATOM 17 C LIG 1 8.130 -0.754 -0.011 0.00 0.00 +0.111 C ATOM 18 C LIG 1 8.131 -1.719 1.173 0.00 0.00 +0.227 C ATOM 19 O LIG 1 7.121 -2.284 1.590 0.00 0.00 -0.275 OA ATOM 20 N LIG 1 9.357 -2.004 1.728 0.00 0.00 -0.256 N ATOM 21 H LIG 1 9.351 -2.664 2.493 0.00 0.00 +0.157 HD ATOM 22 C LIG 1 10.594 -1.588 1.306 0.00 0.00 +0.219 C ATOM 23 O LIG 1 11.619 -2.012 1.831 0.00 0.00 -0.275 OA ATOM 24 C LIG 1 10.622 -0.654 0.121 0.00 0.00 +0.097 C ATOM 25 C LIG 1 9.349 0.173 0.046 0.00 0.00 +0.027 C ENDBRANCH 13 17 ENDBRANCH 7 9 ENDBRANCH 2 5 BRANCH 1 26 ATOM 26 O LIG 1 -2.181 1.801 -0.317 0.00 0.00 -0.444 OA BRANCH 26 31 ATOM 27 N LIG 1 -6.814 -0.626 -1.741 0.00 0.00 -0.258 N ATOM 28 C LIG 1 -5.553 -0.602 -2.337 0.00 0.00 +0.309 C ATOM 29 N LIG 1 -4.513 -0.139 -1.563 0.00 0.00 -0.278 N ATOM 30 C LIG 1 -4.522 0.885 -0.528 0.00 0.00 +0.155 C ATOM 31 C LIG 1 -3.284 1.496 -1.204 0.00 0.00 +0.213 C ATOM 32 C LIG 1 -3.182 0.212 -2.044 0.00 0.00 +0.155 C ATOM 33 O LIG 1 -5.370 -0.925 -3.512 0.00 0.00 -0.252 OA ATOM 34 C LIG 1 -7.947 -0.890 -2.621 0.00 0.00 +0.140 C BRANCH 27 40 ATOM 35 C LIG 1 -7.811 -1.486 3.854 0.00 0.00 +0.044 C ATOM 36 C LIG 1 -7.530 -1.272 2.397 0.00 0.00 -0.050 A ATOM 37 C LIG 1 -6.626 -2.098 1.717 0.00 0.00 +0.008 A ATOM 38 C LIG 1 -6.378 -1.943 0.338 0.00 0.00 -0.029 A ATOM 39 C LIG 1 -5.441 -2.923 -0.315 0.00 0.00 +0.045 C ATOM 40 C LIG 1 -7.034 -0.908 -0.358 0.00 0.00 +0.040 A ATOM 41 C LIG 1 -7.971 -0.112 0.320 0.00 0.00 +0.024 A ATOM 42 C LIG 1 -8.218 -0.292 1.681 0.00 0.00 +0.005 A ENDBRANCH 27 40 ENDBRANCH 26 31 ENDBRANCH 1 26 TORSDOF 6