REMARK Name = BDB040282 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.015 -1.627 -0.030 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -3.498 -1.786 -1.340 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -2.126 -1.638 -1.620 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -1.290 -1.321 -0.553 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.186 -1.092 -0.531 0.00 0.00 +0.150 C ATOM 6 N LIG 1 0.467 -0.784 0.864 0.00 0.00 -0.263 N ATOM 7 C LIG 1 -0.699 -0.823 1.636 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -0.886 -0.634 2.824 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -1.802 -1.163 0.729 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -3.146 -1.311 1.022 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.780 -0.484 1.324 0.00 0.00 +0.037 A ATOM 12 C LIG 1 2.876 -0.509 0.438 0.00 0.00 +0.027 A ATOM 13 C LIG 1 4.207 -0.226 0.833 0.00 0.00 -0.039 A ATOM 14 C LIG 1 4.393 0.109 2.184 0.00 0.00 +0.004 A ATOM 15 C LIG 1 3.328 0.146 3.083 0.00 0.00 +0.002 A ATOM 16 C LIG 1 2.035 -0.154 2.655 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 5.436 -0.284 -0.211 0.00 0.00 +0.013 C ATOM 18 C LIG 1 5.400 -1.501 -1.210 0.00 0.00 +0.087 C ATOM 19 C LIG 1 6.928 -1.625 -1.048 0.00 0.00 +0.251 C ATOM 20 F LIG 1 7.661 -0.948 -1.964 0.00 0.00 -0.206 F ATOM 21 F LIG 1 7.417 -2.883 -1.016 0.00 0.00 -0.206 F ATOM 22 C LIG 1 6.774 -0.924 0.313 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 5.577 1.066 -0.961 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 6.283 2.119 -0.174 0.00 0.00 +0.134 A ATOM 25 N LIG 1 7.501 2.666 -0.492 0.00 0.00 -0.320 N ATOM 26 C LIG 1 8.340 2.365 -1.621 0.00 0.00 +0.151 C ATOM 27 C LIG 1 7.780 3.569 0.487 0.00 0.00 +0.224 A ATOM 28 N LIG 1 6.798 3.592 1.354 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 5.852 2.690 0.933 0.00 0.00 -0.135 NA ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 30 ATOM 30 C LIG 1 -1.583 -1.789 -3.014 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -1.127 -0.609 -3.517 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -0.522 -2.642 -3.064 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -2.486 -2.261 -3.914 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 34 ATOM 34 C LIG 1 -5.501 -1.784 0.222 0.00 0.00 +0.120 C BRANCH 34 39 ATOM 35 C LIG 1 -8.606 1.839 2.060 0.00 0.00 +0.105 C ATOM 36 N LIG 1 -7.910 0.687 1.501 0.00 0.00 -0.300 NA ATOM 37 C LIG 1 -8.258 0.444 0.071 0.00 0.00 +0.072 C ATOM 38 C LIG 1 -7.753 -0.980 -0.274 0.00 0.00 +0.104 C ATOM 39 N LIG 1 -6.293 -0.777 -0.482 0.00 0.00 -0.292 NA ATOM 40 C LIG 1 -6.074 0.626 -0.028 0.00 0.00 +0.073 C ATOM 41 C LIG 1 -7.263 1.295 -0.704 0.00 0.00 +0.040 C ATOM 42 C LIG 1 -6.435 0.890 1.458 0.00 0.00 +0.103 C ENDBRANCH 34 39 ENDBRANCH 1 34 TORSDOF 7