REMARK Name = BDB041941 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.327 0.672 -0.397 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.440 1.281 -1.267 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.592 0.316 -1.659 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.316 0.620 -2.617 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.903 -0.783 -0.829 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.069 -1.013 0.276 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.168 -1.929 1.326 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.467 -1.478 2.407 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.624 -0.583 1.891 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.929 -0.290 0.553 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 2.068 -0.948 -1.110 0.00 0.00 +0.034 A ATOM 12 C LIG 1 1.033 -0.217 -0.522 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -0.247 -0.131 -1.116 0.00 0.00 -0.036 A ATOM 14 C LIG 1 -0.460 -0.803 -2.329 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.571 -1.528 -2.927 0.00 0.00 +0.002 A ATOM 16 C LIG 1 1.827 -1.600 -2.322 0.00 0.00 +0.023 A BRANCH 11 18 ATOM 17 C LIG 1 3.821 -0.528 0.627 0.00 0.00 +0.245 C ATOM 18 N LIG 1 3.357 -1.076 -0.551 0.00 0.00 -0.282 N ATOM 19 H LIG 1 4.020 -1.618 -1.089 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 3.216 0.206 1.399 0.00 0.00 -0.270 OA BRANCH 17 23 ATOM 21 C LIG 1 6.877 -2.803 1.321 0.00 0.00 +0.035 C ATOM 22 C LIG 1 5.564 -2.187 0.958 0.00 0.00 -0.020 C ATOM 23 C LIG 1 5.253 -0.874 0.902 0.00 0.00 +0.024 C BRANCH 23 24 ATOM 24 C LIG 1 6.139 0.296 1.272 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 6.639 1.173 0.191 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 5.571 1.978 -0.405 0.00 0.00 +0.105 C BRANCH 25 27 ATOM 27 C LIG 1 7.360 0.419 -0.854 0.00 0.00 +0.108 C ATOM 28 C LIG 1 8.220 1.362 -1.723 0.00 0.00 +0.181 C ATOM 29 O LIG 1 9.389 0.517 -1.515 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 8.734 -0.069 -0.354 0.00 0.00 +0.181 C ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 11 18 ENDBRANCH 1 13 BRANCH 7 31 ATOM 31 C LIG 1 -3.721 -3.236 1.374 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -4.117 -3.775 2.606 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -4.638 -5.068 2.666 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -4.738 -5.836 1.506 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.301 -5.320 0.287 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -3.784 -4.025 0.222 0.00 0.00 +0.028 A ENDBRANCH 7 31 BRANCH 2 37 ATOM 37 N LIG 1 -3.080 2.433 -0.615 0.00 0.00 -0.297 N ATOM 38 H LIG 1 -3.998 2.332 -0.186 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -2.485 3.684 -0.574 0.00 0.00 +0.282 C ATOM 40 O LIG 1 -1.383 3.901 -1.067 0.00 0.00 -0.267 OA BRANCH 39 41 ATOM 41 C LIG 1 -3.295 4.746 0.135 0.00 0.00 +0.216 A ATOM 42 N LIG 1 -4.477 4.345 0.664 0.00 0.00 -0.219 NA ATOM 43 C LIG 1 -5.197 5.296 1.318 0.00 0.00 +0.147 A ATOM 44 C LIG 1 -4.742 6.602 1.440 0.00 0.00 +0.052 A ATOM 45 C LIG 1 -3.528 6.893 0.861 0.00 0.00 +0.115 A ATOM 46 N LIG 1 -2.785 5.987 0.206 0.00 0.00 -0.232 NA BRANCH 43 47 ATOM 47 C LIG 1 -6.517 4.915 1.976 0.00 0.00 +0.434 C ATOM 48 F LIG 1 -6.437 4.934 3.338 0.00 0.00 -0.164 F ATOM 49 F LIG 1 -6.965 3.673 1.642 0.00 0.00 -0.164 F ATOM 50 F LIG 1 -7.527 5.775 1.655 0.00 0.00 -0.164 F ENDBRANCH 43 47 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 5 51 ATOM 51 C LIG 1 -5.229 -1.381 -1.022 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -5.357 -2.203 -2.301 0.00 0.00 +0.025 C ENDBRANCH 5 51 TORSDOF 11