REMARK Name = BDB020090 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.534 -1.755 0.362 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.053 -2.938 -0.175 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.289 -2.939 -0.837 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -2.989 -1.725 -0.957 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.493 -0.529 -0.408 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.270 -0.567 0.277 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.820 -4.178 -1.422 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -3.903 -4.896 -0.882 0.00 0.00 +0.151 A ATOM 9 N LIG 1 -4.381 -6.040 -1.469 0.00 0.00 -0.250 NA ATOM 10 C LIG 1 -3.774 -6.489 -2.586 0.00 0.00 +0.111 A ATOM 11 C LIG 1 -2.701 -5.856 -3.176 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.224 -4.690 -2.587 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 C LIG 1 -4.596 -4.415 0.389 0.00 0.00 +0.435 C ATOM 14 F LIG 1 -5.265 -3.235 0.211 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -5.531 -5.285 0.870 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -3.738 -4.201 1.428 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 1.534 -0.626 0.930 0.00 0.00 -0.304 N ATOM 18 H LIG 1 1.248 0.063 0.250 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 0.803 -1.790 1.014 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.204 -2.821 1.540 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 2.906 -0.552 1.394 0.00 0.00 +0.107 C BRANCH 21 28 ATOM 22 C LIG 1 2.642 4.538 1.320 0.00 0.00 +0.047 C ATOM 23 C LIG 1 3.136 3.267 1.940 0.00 0.00 -0.015 A ATOM 24 C LIG 1 3.892 3.296 3.112 0.00 0.00 +0.126 A ATOM 25 F LIG 1 4.205 4.471 3.678 0.00 0.00 -0.205 F ATOM 26 C LIG 1 4.336 2.124 3.711 0.00 0.00 +0.039 A ATOM 27 C LIG 1 4.012 0.892 3.143 0.00 0.00 +0.008 A ATOM 28 C LIG 1 3.233 0.819 1.974 0.00 0.00 -0.027 A ATOM 29 C LIG 1 2.799 2.023 1.385 0.00 0.00 +0.011 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 3.819 -1.000 0.275 0.00 0.00 +0.014 C ATOM 31 C LIG 1 5.143 -0.356 -0.074 0.00 0.00 +0.006 C ATOM 32 C LIG 1 3.979 -0.232 -1.020 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -3.312 0.742 -0.551 0.00 0.00 +0.158 C BRANCH 33 34 ATOM 34 N LIG 1 -2.553 1.972 -0.286 0.00 0.00 -0.328 N ATOM 35 C LIG 1 -1.599 2.467 -1.192 0.00 0.00 +0.129 A ATOM 36 N LIG 1 -1.239 1.873 -2.291 0.00 0.00 -0.283 NA ATOM 37 H LIG 1 -1.738 0.993 -2.414 0.00 0.00 +0.188 HD ATOM 38 C LIG 1 -0.901 3.778 -0.891 0.00 0.00 -0.009 A ATOM 39 C LIG 1 0.086 4.311 -1.878 0.00 0.00 +0.047 C ATOM 40 C LIG 1 -1.220 4.394 0.262 0.00 0.00 +0.008 A ATOM 41 C LIG 1 -2.182 3.840 1.186 0.00 0.00 +0.018 A ATOM 42 C LIG 1 -2.797 2.689 0.886 0.00 0.00 +0.088 A ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8