REMARK Name = BDB058373 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.407 -0.496 -1.757 0.00 0.00 +0.163 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 0.967 -0.615 -1.067 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.175 -0.054 -1.890 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -0.330 -0.914 -0.734 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.618 -1.517 0.303 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.078 -0.843 -0.139 0.00 0.00 +0.169 C BRANCH 6 9 ATOM 7 N LIG 1 4.322 0.160 0.269 0.00 0.00 -0.301 N ATOM 8 H LIG 1 4.580 -0.758 0.622 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 3.154 0.226 -0.465 0.00 0.00 +0.235 C ATOM 10 O LIG 1 2.953 1.110 -1.299 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 5.437 1.059 -0.060 0.00 0.00 +0.182 C BRANCH 11 12 ATOM 12 C LIG 1 6.258 0.512 -1.242 0.00 0.00 +0.327 C ATOM 13 O LIG 1 6.336 -0.675 -1.548 0.00 0.00 -0.249 OA BRANCH 12 15 ATOM 14 C LIG 1 7.709 1.112 -2.982 0.00 0.00 +0.280 C ATOM 15 O LIG 1 6.925 1.525 -1.862 0.00 0.00 -0.467 OA ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 6.331 1.315 1.158 0.00 0.00 +0.045 C BRANCH 16 17 ATOM 17 C LIG 1 7.041 0.073 1.694 0.00 0.00 +0.123 C BRANCH 17 18 ATOM 18 C LIG 1 7.864 0.425 2.899 0.00 0.00 +0.305 C ATOM 19 O LIG 1 7.535 0.276 4.063 0.00 0.00 -0.251 OA BRANCH 18 20 ATOM 20 O LIG 1 9.048 0.975 2.575 0.00 0.00 -0.481 OA ATOM 21 H LIG 1 9.475 1.159 3.439 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 22 ATOM 22 C LIG 1 2.548 -2.295 -0.189 0.00 0.00 +0.152 C BRANCH 22 23 ATOM 23 C LIG 1 3.646 -2.473 -1.191 0.00 0.00 +0.307 C ATOM 24 O LIG 1 3.532 -2.443 -2.403 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 4.850 -2.540 -0.586 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 5.510 -2.352 -1.303 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 6 22 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 27 ATOM 27 N LIG 1 -2.687 -0.972 -1.232 0.00 0.00 -0.299 N ATOM 28 H LIG 1 -2.636 -1.401 -0.316 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 -3.787 -1.149 -2.031 0.00 0.00 +0.261 C ATOM 30 O LIG 1 -3.764 -0.879 -3.228 0.00 0.00 -0.269 OA BRANCH 29 31 ATOM 31 C LIG 1 -4.955 -1.673 -1.358 0.00 0.00 +0.103 A ATOM 32 N LIG 1 -5.147 -1.755 0.004 0.00 0.00 -0.351 N ATOM 33 H LIG 1 -4.489 -1.438 0.701 0.00 0.00 +0.166 HD ATOM 34 C LIG 1 -6.379 -2.294 0.300 0.00 0.00 +0.047 A ATOM 35 C LIG 1 -7.010 -2.555 -0.912 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -8.304 -3.111 -0.899 0.00 0.00 +0.022 A ATOM 37 C LIG 1 -8.928 -3.399 0.330 0.00 0.00 +0.055 A ATOM 38 C LIG 1 -8.259 -3.111 1.529 0.00 0.00 +0.014 A ATOM 39 C LIG 1 -6.975 -2.557 1.537 0.00 0.00 +0.027 A ATOM 40 C LIG 1 -6.117 -2.155 -1.940 0.00 0.00 +0.040 A BRANCH 37 41 ATOM 41 C LIG 1 -10.322 -3.975 0.353 0.00 0.00 +0.417 C ATOM 42 F LIG 1 -11.282 -3.009 0.386 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -10.605 -4.746 -0.734 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -10.556 -4.768 1.437 0.00 0.00 -0.166 F ENDBRANCH 37 41 ENDBRANCH 29 31 ENDBRANCH 1 27 BRANCH 1 45 ATOM 45 C LIG 1 -1.406 1.014 -2.063 0.00 0.00 +0.067 C BRANCH 45 46 ATOM 46 C LIG 1 -1.581 1.905 -0.852 0.00 0.00 -0.045 A ATOM 47 C LIG 1 -0.465 2.472 -0.218 0.00 0.00 +0.012 A ATOM 48 C LIG 1 -0.607 3.280 0.923 0.00 0.00 -0.018 A ATOM 49 C LIG 1 -1.899 3.532 1.435 0.00 0.00 -0.018 A ATOM 50 C LIG 1 -2.039 4.340 2.575 0.00 0.00 +0.008 A ATOM 51 C LIG 1 -0.920 4.890 3.202 0.00 0.00 +0.001 A ATOM 52 C LIG 1 0.353 4.642 2.696 0.00 0.00 +0.001 A ATOM 53 C LIG 1 -3.013 2.975 0.790 0.00 0.00 +0.009 A ATOM 54 C LIG 1 0.509 3.842 1.563 0.00 0.00 +0.008 A ATOM 55 C LIG 1 -2.856 2.172 -0.342 0.00 0.00 +0.004 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 18