REMARK Name = BDB033169 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.768 0.904 -1.750 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.726 1.813 -2.179 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.722 0.858 -1.495 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.459 1.161 -0.008 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.778 0.411 0.505 0.00 0.00 +0.085 C ATOM 6 N LIG 1 0.972 -0.833 -0.236 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.320 -0.594 -1.640 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.585 0.614 -2.246 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.827 -0.198 -1.754 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -5.016 1.765 -2.133 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -4.008 0.853 -2.432 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -4.173 -0.095 -3.383 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -5.335 -0.092 -4.054 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -6.351 0.756 -3.871 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -6.164 1.671 -2.897 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.953 2.785 -1.221 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.149 1.510 0.886 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.572 2.495 0.070 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -3.586 3.339 0.602 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -3.151 3.175 1.918 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -3.724 2.188 2.710 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -3.322 2.044 3.979 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -4.729 1.367 2.216 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.251 -0.683 0.486 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -6.316 0.716 0.451 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -7.318 1.355 0.132 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -7.498 -1.463 0.344 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -8.111 -1.345 -1.053 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -8.518 -1.134 1.439 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -4.715 -2.442 -0.447 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -4.998 -1.438 0.665 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 1.859 -1.797 0.439 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 3.289 -1.337 0.825 0.00 0.00 +0.132 C ATOM 34 O LIG 1 3.227 -0.363 1.871 0.00 0.00 -0.373 OA ATOM 35 C LIG 1 4.488 0.278 2.096 0.00 0.00 +0.182 C ATOM 36 C LIG 1 5.658 -0.722 2.220 0.00 0.00 +0.100 C ATOM 37 C LIG 1 5.133 -2.144 2.407 0.00 0.00 +0.027 C ATOM 38 C LIG 1 4.118 -2.533 1.327 0.00 0.00 +0.035 C BRANCH 36 39 ATOM 39 N LIG 1 6.571 -0.674 1.077 0.00 0.00 -0.294 N ATOM 40 H LIG 1 6.273 -1.115 0.221 0.00 0.00 +0.151 HD ATOM 41 C LIG 1 7.369 0.427 0.883 0.00 0.00 +0.300 C ATOM 42 N LIG 1 8.165 0.262 -0.222 0.00 0.00 -0.299 N ATOM 43 H LIG 1 8.396 -0.694 -0.432 0.00 0.00 +0.150 HD ATOM 44 O LIG 1 7.365 1.410 1.609 0.00 0.00 -0.253 OA BRANCH 42 45 ATOM 45 C LIG 1 9.159 1.254 -0.568 0.00 0.00 +0.109 C BRANCH 45 46 ATOM 46 C LIG 1 10.511 0.998 0.033 0.00 0.00 +0.006 C ATOM 47 C LIG 1 10.736 0.194 1.293 0.00 0.00 +0.005 C ATOM 48 C LIG 1 11.179 -0.355 -0.038 0.00 0.00 +0.005 C ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 11