REMARK Name = BDB044706 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.920 1.226 -0.605 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 0.620 -0.403 -1.722 0.00 0.00 +0.242 C ATOM 3 N LIG 1 0.394 0.600 -0.797 0.00 0.00 -0.308 N ATOM 4 H LIG 1 0.918 0.422 0.060 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.106 -0.625 -2.687 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 1.897 -1.224 -1.433 0.00 0.00 +0.205 C BRANCH 6 7 ATOM 7 O LIG 1 2.473 -0.823 -0.184 0.00 0.00 -0.355 OA BRANCH 7 8 ATOM 8 C LIG 1 3.770 -0.225 -0.262 0.00 0.00 +0.209 C BRANCH 8 9 ATOM 9 C LIG 1 4.880 -1.121 0.351 0.00 0.00 +0.245 C ATOM 10 N LIG 1 6.205 -0.888 -0.029 0.00 0.00 -0.299 N ATOM 11 C LIG 1 7.253 -1.674 0.619 0.00 0.00 +0.110 C ATOM 12 C LIG 1 8.515 -0.846 0.831 0.00 0.00 +0.050 C ATOM 13 C LIG 1 9.007 -0.170 -0.457 0.00 0.00 +0.124 C ATOM 14 C LIG 1 8.041 -0.362 -1.626 0.00 0.00 +0.050 C ATOM 15 C LIG 1 6.596 -0.123 -1.213 0.00 0.00 +0.110 C ATOM 16 O LIG 1 4.606 -2.002 1.171 0.00 0.00 -0.273 OA BRANCH 13 17 ATOM 17 O LIG 1 10.264 -0.719 -0.863 0.00 0.00 -0.351 OA BRANCH 17 18 ATOM 18 C LIG 1 11.375 -0.162 -0.166 0.00 0.00 +0.322 C BRANCH 18 19 ATOM 19 O LIG 1 12.581 -0.842 -0.503 0.00 0.00 -0.357 OA ATOM 20 C LIG 1 12.582 -2.181 -0.027 0.00 0.00 +0.196 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 8 9 BRANCH 8 21 ATOM 21 C LIG 1 3.755 1.164 0.419 0.00 0.00 +0.076 C BRANCH 21 22 ATOM 22 C LIG 1 2.981 1.312 1.714 0.00 0.00 -0.044 A ATOM 23 C LIG 1 3.271 0.538 2.845 0.00 0.00 +0.004 A ATOM 24 C LIG 1 2.551 0.708 4.030 0.00 0.00 +0.000 A ATOM 25 C LIG 1 1.541 1.664 4.109 0.00 0.00 +0.000 A ATOM 26 C LIG 1 1.249 2.453 2.999 0.00 0.00 +0.000 A ATOM 27 C LIG 1 1.974 2.286 1.817 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 8 21 ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 1.501 -2.706 -1.365 0.00 0.00 +0.041 C BRANCH 28 29 ATOM 29 C LIG 1 2.664 -3.686 -1.189 0.00 0.00 +0.003 C BRANCH 29 31 ATOM 30 C LIG 1 3.272 -3.849 -3.664 0.00 0.00 +0.004 C ATOM 31 C LIG 1 3.769 -3.608 -2.247 0.00 0.00 -0.003 C ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 32 ATOM 32 C LIG 1 -1.902 0.180 0.011 0.00 0.00 +0.135 C BRANCH 32 33 ATOM 33 O LIG 1 -1.252 -0.454 1.119 0.00 0.00 -0.390 OA ATOM 34 H LIG 1 -0.878 0.236 1.697 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 -3.229 0.780 0.495 0.00 0.00 +0.046 C BRANCH 35 36 ATOM 36 C LIG 1 -4.291 -0.273 0.913 0.00 0.00 +0.080 C BRANCH 36 37 ATOM 37 C LIG 1 -5.689 0.326 0.692 0.00 0.00 +0.216 C ATOM 38 N LIG 1 -6.676 -0.630 0.521 0.00 0.00 -0.315 N ATOM 39 H LIG 1 -6.369 -1.551 0.241 0.00 0.00 +0.149 HD ATOM 40 O LIG 1 -5.915 1.532 0.688 0.00 0.00 -0.276 OA BRANCH 38 41 ATOM 41 C LIG 1 -8.031 -0.230 0.198 0.00 0.00 +0.105 C BRANCH 41 42 ATOM 42 C LIG 1 -8.989 -1.415 0.268 0.00 0.00 +0.037 C BRANCH 42 43 ATOM 43 C LIG 1 -10.387 -1.069 -0.238 0.00 0.00 +0.106 C BRANCH 43 44 ATOM 44 N LIG 1 -11.088 -0.152 0.642 0.00 0.00 -0.314 N ATOM 45 H LIG 1 -10.755 0.810 0.616 0.00 0.00 +0.149 HD BRANCH 44 46 ATOM 46 C LIG 1 -11.614 -0.508 1.834 0.00 0.00 +0.216 A ATOM 47 N LIG 1 -12.031 -1.776 2.135 0.00 0.00 -0.298 N ATOM 48 H LIG 1 -11.993 -2.582 1.540 0.00 0.00 +0.171 HD ATOM 49 C LIG 1 -12.503 -1.733 3.414 0.00 0.00 +0.213 A ATOM 50 N LIG 1 -12.391 -0.509 3.872 0.00 0.00 -0.112 NA ATOM 51 N LIG 1 -11.848 0.267 2.869 0.00 0.00 -0.112 NA BRANCH 49 52 ATOM 52 N LIG 1 -12.984 -2.829 4.027 0.00 0.00 -0.328 N ATOM 53 H LIG 1 -13.482 -3.525 3.483 0.00 0.00 +0.145 HD ATOM 54 H LIG 1 -13.465 -2.633 4.903 0.00 0.00 +0.145 HD ENDBRANCH 49 52 ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 36 37 BRANCH 36 55 ATOM 55 C LIG 1 -4.245 -0.853 2.360 0.00 0.00 -0.005 C ATOM 56 C LIG 1 -3.542 -2.213 2.422 0.00 0.00 +0.008 C ATOM 57 C LIG 1 -3.683 0.099 3.417 0.00 0.00 +0.008 C ENDBRANCH 36 55 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 1 32 BRANCH 1 58 ATOM 58 C LIG 1 -1.472 1.918 -1.871 0.00 0.00 +0.028 C BRANCH 58 59 ATOM 59 C LIG 1 -0.500 2.904 -2.563 0.00 0.00 -0.009 C ATOM 60 C LIG 1 -1.115 3.449 -3.872 0.00 0.00 +0.003 C ATOM 61 C LIG 1 -1.757 4.819 -3.689 0.00 0.00 +0.000 C ATOM 62 C LIG 1 -0.747 5.864 -3.218 0.00 0.00 +0.000 C ATOM 63 C LIG 1 0.383 5.276 -2.372 0.00 0.00 +0.000 C ATOM 64 C LIG 1 -0.071 4.038 -1.610 0.00 0.00 +0.003 C ENDBRANCH 58 59 ENDBRANCH 1 58 TORSDOF 27