REMARK Name = BDB040076 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.527 0.888 0.796 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -2.429 1.495 2.074 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -1.222 1.518 2.801 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -0.111 0.928 2.208 0.00 0.00 -0.006 A ATOM 5 C LIG 1 1.286 0.794 2.723 0.00 0.00 +0.150 C ATOM 6 N LIG 1 1.977 0.081 1.656 0.00 0.00 -0.263 N ATOM 7 C LIG 1 1.120 -0.178 0.580 0.00 0.00 +0.251 C ATOM 8 O LIG 1 1.328 -0.709 -0.496 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.201 0.350 0.948 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -1.379 0.320 0.223 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 3.350 -0.277 1.755 0.00 0.00 +0.037 A ATOM 12 C LIG 1 3.988 -1.036 0.760 0.00 0.00 +0.028 A ATOM 13 C LIG 1 5.354 -1.409 0.813 0.00 0.00 -0.032 A ATOM 14 C LIG 1 6.073 -0.963 1.934 0.00 0.00 +0.004 A ATOM 15 C LIG 1 5.467 -0.217 2.943 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.116 0.118 2.856 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 6.036 -2.267 -0.383 0.00 0.00 +0.080 C ATOM 18 C LIG 1 5.265 -3.546 -0.808 0.00 0.00 +0.177 C ATOM 19 O LIG 1 6.309 -4.411 -0.313 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 7.160 -3.275 -0.040 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 6.358 -1.349 -1.569 0.00 0.00 +0.248 C ATOM 22 F LIG 1 6.716 -2.108 -2.648 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 7.442 -0.360 -1.291 0.00 0.00 +0.168 A ATOM 24 N LIG 1 7.606 0.820 -1.972 0.00 0.00 -0.318 N ATOM 25 C LIG 1 6.812 1.317 -3.066 0.00 0.00 +0.151 C ATOM 26 C LIG 1 8.689 1.432 -1.422 0.00 0.00 +0.224 A ATOM 27 N LIG 1 9.180 0.678 -0.467 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 8.406 -0.457 -0.392 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 -1.131 2.147 4.165 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -0.761 1.250 5.120 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -2.296 2.700 4.596 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -0.201 3.140 4.210 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 -3.860 0.931 0.061 0.00 0.00 +0.120 C BRANCH 33 35 ATOM 34 C LIG 1 -5.263 -0.980 -0.694 0.00 0.00 +0.074 C ATOM 35 N LIG 1 -4.022 -0.187 -0.890 0.00 0.00 -0.293 NA ATOM 36 C LIG 1 -4.068 0.347 -2.277 0.00 0.00 +0.100 C ATOM 37 C LIG 1 -5.451 0.903 -2.736 0.00 0.00 +0.100 C ATOM 38 N LIG 1 -6.412 1.098 -1.637 0.00 0.00 -0.292 NA ATOM 39 C LIG 1 -6.570 -0.130 -0.824 0.00 0.00 +0.103 C BRANCH 34 41 ATOM 40 C LIG 1 -5.309 -1.373 1.907 0.00 0.00 +0.009 C ATOM 41 C LIG 1 -5.281 -1.981 0.503 0.00 0.00 +0.001 C ATOM 42 C LIG 1 -4.112 -2.972 0.408 0.00 0.00 +0.009 C ENDBRANCH 34 41 BRANCH 38 43 ATOM 43 C LIG 1 -7.728 1.618 -2.087 0.00 0.00 +0.198 C BRANCH 43 44 ATOM 44 C LIG 1 -7.765 2.939 -2.885 0.00 0.00 +0.402 C ATOM 45 F LIG 1 -9.041 3.373 -3.017 0.00 0.00 -0.169 F ATOM 46 F LIG 1 -7.065 3.921 -2.277 0.00 0.00 -0.169 F ATOM 47 F LIG 1 -7.266 2.779 -4.133 0.00 0.00 -0.169 F ENDBRANCH 43 44 ENDBRANCH 38 43 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 10