REMARK Name = BDB040164 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.390 1.198 -2.352 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -2.163 1.371 -1.674 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -1.487 0.299 -1.089 0.00 0.00 +0.132 A ATOM 4 N LIG 1 -1.970 -0.949 -1.191 0.00 0.00 -0.198 NA ATOM 5 C LIG 1 -3.123 -1.141 -1.852 0.00 0.00 +0.217 A ATOM 6 C LIG 1 -3.856 -0.119 -2.430 0.00 0.00 +0.071 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.305 0.512 -0.351 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.435 -0.495 0.266 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.290 -1.702 0.306 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.545 0.172 0.961 0.00 0.00 +0.043 A ATOM 11 C LIG 1 2.553 -0.396 1.717 0.00 0.00 +0.018 A ATOM 12 C LIG 1 3.490 0.458 2.314 0.00 0.00 -0.032 A ATOM 13 C LIG 1 3.390 1.855 2.107 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.365 2.420 1.320 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.439 1.545 0.758 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.247 1.831 -0.100 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.258 3.908 1.123 0.00 0.00 +0.418 C ATOM 18 F LIG 1 1.272 4.456 1.882 0.00 0.00 -0.166 F ATOM 19 F LIG 1 1.976 4.246 -0.165 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.399 4.579 1.444 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 4.620 -0.116 3.140 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 5.803 -0.313 2.306 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.128 0.592 1.968 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 6.840 -1.108 2.978 0.00 0.00 +0.017 C ATOM 25 C LIG 1 7.903 -1.464 1.896 0.00 0.00 +0.022 C ATOM 26 C LIG 1 7.853 -2.916 2.417 0.00 0.00 +0.004 C ATOM 27 C LIG 1 6.439 -2.610 2.955 0.00 0.00 +0.022 C ATOM 28 C LIG 1 7.388 -0.509 4.260 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 -4.212 2.448 -2.936 0.00 0.00 +0.049 C ATOM 30 C LIG 1 -4.941 2.250 -4.292 0.00 0.00 +0.174 C ATOM 31 O LIG 1 -4.444 3.516 -4.785 0.00 0.00 -0.378 OA ATOM 32 C LIG 1 -3.439 3.532 -3.737 0.00 0.00 +0.174 C BRANCH 29 33 ATOM 33 C LIG 1 -5.160 3.033 -1.866 0.00 0.00 +0.092 C BRANCH 33 36 ATOM 34 C LIG 1 -5.634 1.976 1.035 0.00 0.00 +0.151 C ATOM 35 N LIG 1 -4.647 2.939 0.629 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -4.429 3.441 -0.629 0.00 0.00 +0.134 A ATOM 37 N LIG 1 -3.413 4.281 -0.570 0.00 0.00 -0.135 NA ATOM 38 N LIG 1 -2.952 4.311 0.723 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -3.712 3.513 1.435 0.00 0.00 +0.224 A ENDBRANCH 33 36 ENDBRANCH 29 33 ENDBRANCH 1 29 BRANCH 5 40 ATOM 40 O LIG 1 -3.650 -2.412 -1.966 0.00 0.00 -0.473 OA BRANCH 40 41 ATOM 41 C LIG 1 -2.859 -3.434 -1.338 0.00 0.00 +0.175 C ATOM 42 C LIG 1 -1.716 -3.881 -2.265 0.00 0.00 +0.044 C ATOM 43 C LIG 1 -2.028 -5.319 -2.672 0.00 0.00 +0.004 C ATOM 44 C LIG 1 -3.523 -5.462 -2.455 0.00 0.00 +0.004 C ATOM 45 C LIG 1 -3.754 -4.668 -1.179 0.00 0.00 +0.044 C ENDBRANCH 40 41 ENDBRANCH 5 40 TORSDOF 10