REMARK Name = BDB064782 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.782 -0.893 -1.811 0.00 0.00 -0.328 N ATOM 2 C LIG 1 -1.965 -0.764 -0.948 0.00 0.00 +0.127 C ATOM 3 C LIG 1 -3.117 -0.431 -1.921 0.00 0.00 +0.092 C ATOM 4 C LIG 1 -2.641 -1.029 -3.238 0.00 0.00 +0.042 C ATOM 5 C LIG 1 -1.142 -0.751 -3.218 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 6 C LIG 1 4.475 -0.976 0.249 0.00 0.00 +0.131 A ATOM 7 C LIG 1 3.174 -0.942 -0.307 0.00 0.00 +0.042 A ATOM 8 C LIG 1 2.081 -1.092 0.564 0.00 0.00 +0.076 A ATOM 9 C LIG 1 0.792 -1.066 0.035 0.00 0.00 +0.051 A ATOM 10 C LIG 1 0.508 -0.896 -1.332 0.00 0.00 +0.032 A ATOM 11 C LIG 1 1.612 -0.754 -2.177 0.00 0.00 +0.024 A ATOM 12 N LIG 1 2.235 -1.263 1.889 0.00 0.00 -0.255 NA ATOM 13 C LIG 1 3.487 -1.288 2.387 0.00 0.00 +0.115 A ATOM 14 C LIG 1 2.921 -0.773 -1.682 0.00 0.00 +0.015 A ATOM 15 C LIG 1 4.627 -1.150 1.621 0.00 0.00 +0.066 A BRANCH 6 16 ATOM 16 O LIG 1 5.519 -0.822 -0.631 0.00 0.00 -0.489 OA BRANCH 16 17 ATOM 17 C LIG 1 6.843 -1.012 -0.127 0.00 0.00 +0.252 C BRANCH 17 18 ATOM 18 C LIG 1 7.826 -0.891 -1.290 0.00 0.00 +0.188 C BRANCH 18 21 ATOM 19 C LIG 1 11.111 -0.078 -0.080 0.00 0.00 +0.095 A ATOM 20 N LIG 1 9.892 0.064 -0.498 0.00 0.00 -0.168 NA ATOM 21 N LIG 1 9.207 -1.077 -0.862 0.00 0.00 -0.226 N ATOM 22 C LIG 1 9.723 -2.361 -0.746 0.00 0.00 +0.267 A ATOM 23 O LIG 1 9.105 -3.393 -0.993 0.00 0.00 -0.266 OA ATOM 24 C LIG 1 11.124 -2.456 -0.286 0.00 0.00 +0.074 A ATOM 25 C LIG 1 11.818 -1.364 0.043 0.00 0.00 +0.035 A BRANCH 19 30 ATOM 26 C LIG 1 12.383 4.661 0.736 0.00 0.00 +0.172 C ATOM 27 N LIG 1 12.395 3.220 0.658 0.00 0.00 -0.274 N ATOM 28 N LIG 1 13.483 2.542 1.061 0.00 0.00 -0.179 NA ATOM 29 C LIG 1 13.152 1.266 0.848 0.00 0.00 +0.144 A ATOM 30 C LIG 1 11.854 1.109 0.302 0.00 0.00 +0.039 A ATOM 31 C LIG 1 11.399 2.413 0.200 0.00 0.00 +0.118 A ENDBRANCH 19 30 ENDBRANCH 18 21 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 1 10 BRANCH 3 32 ATOM 32 N LIG 1 -4.408 -0.953 -1.508 0.00 0.00 -0.307 N ATOM 33 H LIG 1 -4.669 -1.886 -1.808 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -5.108 -0.371 -0.473 0.00 0.00 +0.247 C ATOM 35 O LIG 1 -4.737 0.667 0.066 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -6.348 -1.053 -0.005 0.00 0.00 +0.072 A ATOM 37 C LIG 1 -6.762 -2.293 -0.491 0.00 0.00 +0.135 A ATOM 38 F LIG 1 -6.051 -2.947 -1.423 0.00 0.00 -0.205 F ATOM 39 C LIG 1 -7.920 -2.901 -0.011 0.00 0.00 +0.039 A ATOM 40 C LIG 1 -8.688 -2.268 0.967 0.00 0.00 +0.007 A ATOM 41 C LIG 1 -8.309 -1.014 1.463 0.00 0.00 -0.041 A ATOM 42 C LIG 1 -7.128 -0.422 0.980 0.00 0.00 +0.020 A BRANCH 41 43 ATOM 43 C LIG 1 -9.130 -0.335 2.538 0.00 0.00 +0.093 C BRANCH 43 44 ATOM 44 C LIG 1 -9.495 1.107 2.208 0.00 0.00 +0.074 A ATOM 45 C LIG 1 -10.588 1.399 1.245 0.00 0.00 +0.011 A ATOM 46 C LIG 1 -10.848 2.739 0.968 0.00 0.00 +0.050 A ATOM 47 C LIG 1 -11.861 3.099 0.070 0.00 0.00 +0.014 A ATOM 48 C LIG 1 -12.620 2.109 -0.551 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -12.369 0.766 -0.275 0.00 0.00 +0.001 A ATOM 50 C LIG 1 -10.051 3.780 1.635 0.00 0.00 +0.272 A ATOM 51 O LIG 1 -10.247 4.971 1.419 0.00 0.00 -0.266 OA ATOM 52 N LIG 1 -9.091 3.336 2.511 0.00 0.00 -0.242 N ATOM 53 H LIG 1 -8.521 4.039 2.971 0.00 0.00 +0.192 HD ATOM 54 C LIG 1 -11.356 0.408 0.621 0.00 0.00 +0.010 A ATOM 55 N LIG 1 -8.805 2.039 2.796 0.00 0.00 -0.175 NA ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 34 36 ENDBRANCH 3 32 TORSDOF 10