REMARK Name = BDB010950 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.590 -0.141 -0.587 0.00 0.00 -0.178 N ATOM 2 C LIG 1 0.613 -0.813 -0.847 0.00 0.00 +0.281 A ATOM 3 O LIG 1 0.788 -2.026 -0.948 0.00 0.00 -0.265 OA ATOM 4 C LIG 1 1.812 0.039 -1.018 0.00 0.00 +0.051 A ATOM 5 C LIG 1 1.711 1.419 -0.906 0.00 0.00 +0.019 A ATOM 6 C LIG 1 2.840 2.242 -1.065 0.00 0.00 +0.064 A ATOM 7 C LIG 1 4.080 1.634 -1.340 0.00 0.00 +0.018 A ATOM 8 C LIG 1 4.204 0.241 -1.451 0.00 0.00 -0.032 A ATOM 9 C LIG 1 0.383 1.953 -0.617 0.00 0.00 +0.142 A ATOM 10 C LIG 1 3.057 -0.547 -1.294 0.00 0.00 +0.019 A ATOM 11 N LIG 1 -0.682 1.234 -0.467 0.00 0.00 -0.170 NA ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 -4.258 -0.809 -0.022 0.00 0.00 -0.025 A ATOM 13 C LIG 1 -3.019 -0.150 -0.189 0.00 0.00 +0.053 A ATOM 14 C LIG 1 -1.829 -0.851 -0.426 0.00 0.00 +0.162 A ATOM 15 N LIG 1 -1.837 -2.195 -0.502 0.00 0.00 -0.194 NA ATOM 16 C LIG 1 -3.008 -2.839 -0.379 0.00 0.00 +0.219 A ATOM 17 C LIG 1 -4.215 -2.204 -0.144 0.00 0.00 +0.072 A BRANCH 12 21 ATOM 18 C LIG 1 -7.037 0.564 3.439 0.00 0.00 +0.007 C ATOM 19 C LIG 1 -6.076 0.059 2.383 0.00 0.00 -0.012 C ATOM 20 C LIG 1 -6.701 -0.684 1.180 0.00 0.00 +0.022 C ATOM 21 C LIG 1 -5.635 0.011 0.258 0.00 0.00 +0.056 C ATOM 22 C LIG 1 -5.536 1.107 1.381 0.00 0.00 +0.022 C BRANCH 21 23 ATOM 23 C LIG 1 -6.253 0.500 -1.130 0.00 0.00 +0.144 A ATOM 24 N LIG 1 -7.253 1.403 -1.399 0.00 0.00 -0.320 N ATOM 25 C LIG 1 -8.050 2.198 -0.506 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -7.385 1.429 -2.757 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -6.537 0.593 -3.300 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -5.833 0.006 -2.282 0.00 0.00 -0.134 NA ENDBRANCH 21 23 ENDBRANCH 12 21 BRANCH 16 29 ATOM 29 O LIG 1 -3.037 -4.213 -0.470 0.00 0.00 -0.445 OA BRANCH 29 30 ATOM 30 C LIG 1 -1.757 -4.747 -0.779 0.00 0.00 +0.445 C ATOM 31 F LIG 1 -1.917 -6.100 -0.852 0.00 0.00 -0.204 F ENDBRANCH 29 30 ENDBRANCH 16 29 ENDBRANCH 1 14 BRANCH 6 32 ATOM 32 C LIG 1 2.751 3.740 -0.945 0.00 0.00 +0.418 C ATOM 33 F LIG 1 1.897 4.282 -1.854 0.00 0.00 -0.166 F ATOM 34 F LIG 1 3.940 4.376 -1.124 0.00 0.00 -0.166 F ATOM 35 F LIG 1 2.300 4.132 0.278 0.00 0.00 -0.166 F ENDBRANCH 6 32 BRANCH 8 36 ATOM 36 C LIG 1 5.547 -0.401 -1.740 0.00 0.00 +0.119 C BRANCH 36 37 ATOM 37 N LIG 1 6.403 -0.669 -0.584 0.00 0.00 -0.298 NA ATOM 38 C LIG 1 6.846 0.501 0.162 0.00 0.00 +0.088 C ATOM 39 C LIG 1 8.102 0.150 0.986 0.00 0.00 +0.000 C ATOM 40 C LIG 1 8.351 1.228 2.042 0.00 0.00 +0.009 C ATOM 41 C LIG 1 8.021 -1.250 1.623 0.00 0.00 +0.006 C ATOM 42 C LIG 1 6.588 -1.761 1.667 0.00 0.00 +0.016 C ATOM 43 C LIG 1 5.945 -1.766 0.273 0.00 0.00 +0.085 C ENDBRANCH 36 37 ENDBRANCH 8 36 TORSDOF 8