REMARK Name = BDB040252 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.032 0.958 0.083 0.00 0.00 -0.030 A ATOM 2 C LIG 1 5.553 -0.351 -0.075 0.00 0.00 +0.018 A ATOM 3 C LIG 1 4.713 -1.474 -0.215 0.00 0.00 +0.061 A ATOM 4 C LIG 1 3.340 -1.253 -0.195 0.00 0.00 -0.006 A ATOM 5 C LIG 1 2.214 -2.228 -0.316 0.00 0.00 +0.150 C ATOM 6 N LIG 1 1.025 -1.390 -0.237 0.00 0.00 -0.263 N ATOM 7 C LIG 1 1.363 -0.043 -0.052 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.664 0.944 0.096 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 2.830 0.030 -0.038 0.00 0.00 +0.043 A ATOM 10 C LIG 1 3.640 1.142 0.102 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.287 -1.929 -0.333 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -1.419 -1.103 -0.358 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -2.748 -1.589 -0.433 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -2.895 -2.984 -0.476 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -1.788 -3.833 -0.472 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -0.496 -3.309 -0.405 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -4.006 -0.546 -0.432 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -3.925 0.559 -1.558 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -4.783 -0.363 -2.450 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -5.698 0.260 -3.225 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -4.091 -1.192 -3.264 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -5.324 -1.005 -1.157 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 -4.205 -0.090 1.031 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 -5.027 1.136 1.215 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -4.527 2.395 1.432 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -3.146 2.791 1.514 0.00 0.00 +0.151 C ATOM 27 C LIG 1 -5.605 3.217 1.542 0.00 0.00 +0.224 A ATOM 28 N LIG 1 -6.705 2.515 1.406 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 -6.343 1.204 1.206 0.00 0.00 -0.135 NA ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 30 ATOM 30 C LIG 1 5.270 -2.862 -0.384 0.00 0.00 +0.418 C ATOM 31 F LIG 1 4.894 -3.428 -1.563 0.00 0.00 -0.166 F ATOM 32 F LIG 1 4.836 -3.711 0.588 0.00 0.00 -0.166 F ATOM 33 F LIG 1 6.629 -2.917 -0.354 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 35 ATOM 34 C LIG 1 5.955 2.674 1.673 0.00 0.00 +0.029 C ATOM 35 C LIG 1 5.978 2.135 0.242 0.00 0.00 +0.078 C BRANCH 35 36 ATOM 36 N LIG 1 5.644 3.204 -0.697 0.00 0.00 -0.324 NA ATOM 37 H LIG 1 6.324 3.958 -0.612 0.00 0.00 +0.119 HD ATOM 38 H LIG 1 5.725 2.850 -1.649 0.00 0.00 +0.119 HD ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 7