REMARK Name = BDB040665 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.091 0.029 -0.038 0.00 0.00 -0.215 N ATOM 2 C LIG 1 -0.101 -0.184 -0.960 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.007 -1.168 -1.680 0.00 0.00 -0.272 OA ATOM 4 C LIG 1 0.839 1.024 -0.919 0.00 0.00 +0.138 C ATOM 5 C LIG 1 2.284 0.730 -0.644 0.00 0.00 -0.012 A ATOM 6 C LIG 1 3.103 1.528 -1.453 0.00 0.00 -0.041 A ATOM 7 C LIG 1 4.486 1.468 -1.360 0.00 0.00 +0.012 A ATOM 8 C LIG 1 5.069 0.580 -0.443 0.00 0.00 -0.015 A ATOM 9 C LIG 1 4.235 -0.222 0.366 0.00 0.00 +0.009 A ATOM 10 C LIG 1 2.285 2.430 -2.325 0.00 0.00 +0.038 C ATOM 11 C LIG 1 2.841 -0.145 0.274 0.00 0.00 +0.007 A ATOM 12 C LIG 1 0.903 1.759 -2.267 0.00 0.00 +0.045 C ATOM 13 N LIG 1 0.235 1.804 0.126 0.00 0.00 -0.281 N ATOM 14 H LIG 1 0.574 2.686 0.485 0.00 0.00 +0.152 HD ATOM 15 C LIG 1 -0.912 1.217 0.601 0.00 0.00 +0.310 C ATOM 16 O LIG 1 -1.626 1.706 1.460 0.00 0.00 -0.252 OA ENDROOT BRANCH 8 17 ATOM 17 C LIG 1 6.517 0.491 -0.341 0.00 0.00 +0.020 A ATOM 18 C LIG 1 7.218 0.150 0.798 0.00 0.00 +0.118 A ATOM 19 N LIG 1 8.552 0.189 0.475 0.00 0.00 -0.251 N ATOM 20 N LIG 1 8.755 0.554 -0.813 0.00 0.00 -0.178 NA ATOM 21 C LIG 1 7.525 0.732 -1.299 0.00 0.00 +0.143 A BRANCH 19 22 ATOM 22 C LIG 1 9.720 -0.106 1.330 0.00 0.00 +0.143 C ATOM 23 C LIG 1 10.616 1.145 1.430 0.00 0.00 +0.052 C ATOM 24 C LIG 1 10.526 -1.269 0.717 0.00 0.00 +0.052 C BRANCH 22 25 ATOM 25 C LIG 1 9.319 -0.498 2.700 0.00 0.00 +0.092 C ATOM 26 N LIG 1 9.014 -0.814 3.776 0.00 0.00 -0.194 NA ENDBRANCH 22 25 ENDBRANCH 19 22 ENDBRANCH 8 17 BRANCH 1 27 ATOM 27 C LIG 1 -2.249 -0.821 0.135 0.00 0.00 +0.213 C BRANCH 27 29 ATOM 28 N LIG 1 -4.698 -0.744 -0.527 0.00 0.00 -0.279 N ATOM 29 C LIG 1 -3.385 -0.303 -0.758 0.00 0.00 +0.235 C ATOM 30 O LIG 1 -3.124 0.459 -1.696 0.00 0.00 -0.274 OA BRANCH 28 34 ATOM 31 C LIG 1 -6.057 -4.805 0.549 0.00 0.00 +0.105 C ATOM 32 N LIG 1 -5.615 -3.513 0.032 0.00 0.00 -0.301 NA ATOM 33 C LIG 1 -4.501 -2.970 0.846 0.00 0.00 +0.120 C ATOM 34 C LIG 1 -5.168 -1.554 0.709 0.00 0.00 +0.158 C ATOM 35 C LIG 1 -6.469 -2.418 0.542 0.00 0.00 +0.120 C BRANCH 34 36 ATOM 36 C LIG 1 -5.299 -0.724 1.978 0.00 0.00 +0.413 C ATOM 37 F LIG 1 -5.305 -1.517 3.079 0.00 0.00 -0.168 F ATOM 38 F LIG 1 -6.452 -0.018 1.990 0.00 0.00 -0.168 F ATOM 39 F LIG 1 -4.276 0.144 2.115 0.00 0.00 -0.168 F ENDBRANCH 34 36 ENDBRANCH 28 34 BRANCH 28 40 ATOM 40 C LIG 1 -5.716 -0.254 -1.468 0.00 0.00 +0.144 C BRANCH 40 41 ATOM 41 C LIG 1 -6.568 0.861 -0.907 0.00 0.00 -0.030 A ATOM 42 C LIG 1 -7.968 0.745 -0.891 0.00 0.00 +0.008 A ATOM 43 C LIG 1 -8.759 1.779 -0.385 0.00 0.00 +0.038 A ATOM 44 C LIG 1 -8.154 2.933 0.097 0.00 0.00 +0.123 A ATOM 45 F LIG 1 -8.915 3.924 0.581 0.00 0.00 -0.205 F ATOM 46 C LIG 1 -6.773 3.077 0.076 0.00 0.00 +0.038 A ATOM 47 C LIG 1 -5.981 2.046 -0.431 0.00 0.00 +0.008 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 27 29 ENDBRANCH 1 27 TORSDOF 9