REMARK Name = BDB022571 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.528 1.731 0.130 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -0.681 0.599 0.175 0.00 0.00 +0.055 A ATOM 3 C LIG 1 0.702 0.753 0.309 0.00 0.00 +0.033 A ATOM 4 C LIG 1 1.286 2.030 0.396 0.00 0.00 -0.013 A ATOM 5 C LIG 1 0.435 3.146 0.343 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.950 3.000 0.213 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.920 2.861 0.458 0.00 0.00 +0.104 C ATOM 8 N LIG 1 -5.654 3.271 -0.138 0.00 0.00 -0.304 NA ATOM 9 C LIG 1 -5.105 2.236 -1.036 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -3.563 2.155 -1.151 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -2.922 1.537 0.030 0.00 0.00 -0.327 N ATOM 12 C LIG 1 -3.627 1.524 1.319 0.00 0.00 +0.106 C ATOM 13 C LIG 1 -4.070 2.884 1.841 0.00 0.00 +0.034 C ATOM 14 C LIG 1 -4.716 3.833 0.831 0.00 0.00 +0.085 C ENDBRANCH 1 11 BRANCH 4 15 ATOM 15 C LIG 1 2.747 2.190 0.527 0.00 0.00 +0.018 A ATOM 16 C LIG 1 3.319 3.041 1.485 0.00 0.00 +0.131 A ATOM 17 F LIG 1 2.540 3.740 2.325 0.00 0.00 -0.205 F ATOM 18 C LIG 1 4.700 3.187 1.608 0.00 0.00 +0.039 A ATOM 19 C LIG 1 5.554 2.475 0.768 0.00 0.00 +0.008 A ATOM 20 C LIG 1 5.027 1.608 -0.197 0.00 0.00 -0.033 A ATOM 21 C LIG 1 3.629 1.485 -0.313 0.00 0.00 +0.016 A BRANCH 20 22 ATOM 22 C LIG 1 5.948 0.846 -1.129 0.00 0.00 +0.119 C BRANCH 22 23 ATOM 23 N LIG 1 5.620 -0.583 -1.234 0.00 0.00 -0.294 NA ATOM 24 C LIG 1 5.901 -1.341 0.005 0.00 0.00 +0.113 C ATOM 25 C LIG 1 7.222 -2.124 -0.042 0.00 0.00 +0.175 C ATOM 26 O LIG 1 7.292 -3.066 -1.121 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 6.456 -2.711 -2.233 0.00 0.00 +0.175 C ATOM 28 C LIG 1 6.313 -1.191 -2.390 0.00 0.00 +0.113 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 4 15 BRANCH 2 29 ATOM 29 N LIG 1 -1.329 -0.650 0.055 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.333 -0.536 -0.073 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -0.776 -1.904 0.086 0.00 0.00 +0.250 C ATOM 32 O LIG 1 0.396 -2.204 0.267 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -1.797 -2.981 -0.071 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -2.571 -3.203 -1.282 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -3.453 -4.220 -1.313 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -3.652 -5.112 -0.139 0.00 0.00 +0.252 A ATOM 37 O LIG 1 -4.481 -6.012 -0.214 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -2.857 -4.838 0.969 0.00 0.00 -0.318 N ATOM 39 C LIG 1 -2.966 -5.682 2.150 0.00 0.00 +0.152 C ATOM 40 C LIG 1 -1.946 -3.795 0.986 0.00 0.00 +0.102 A BRANCH 34 41 ATOM 41 C LIG 1 -2.341 -2.321 -2.469 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -2.840 -1.077 -2.259 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -1.031 -2.189 -2.781 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -2.957 -2.792 -3.586 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 7