REMARK Name = BDB019865 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.618 1.484 -0.132 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.047 0.255 -0.064 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.389 0.164 -0.451 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -2.065 1.308 -0.893 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -1.414 2.551 -0.951 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.069 2.628 -0.561 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.079 -1.106 -0.391 0.00 0.00 +0.032 A ATOM 8 C LIG 1 -2.703 -1.880 -1.413 0.00 0.00 +0.173 A ATOM 9 N LIG 1 -3.235 -3.008 -0.897 0.00 0.00 -0.166 NA ATOM 10 N LIG 1 -2.970 -2.937 0.421 0.00 0.00 -0.268 N ATOM 11 C LIG 1 -2.263 -1.823 0.770 0.00 0.00 +0.117 A BRANCH 8 12 ATOM 12 C LIG 1 -2.764 -1.541 -2.878 0.00 0.00 +0.437 C ATOM 13 F LIG 1 -3.524 -0.435 -3.112 0.00 0.00 -0.164 F ATOM 14 F LIG 1 -1.528 -1.267 -3.382 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -3.279 -2.535 -3.650 0.00 0.00 -0.164 F ENDBRANCH 8 12 BRANCH 10 16 ATOM 16 C LIG 1 -3.429 -3.989 1.324 0.00 0.00 +0.101 C ATOM 17 C LIG 1 -2.794 -5.336 0.981 0.00 0.00 +0.032 C ATOM 18 C LIG 1 -4.954 -4.080 1.346 0.00 0.00 +0.032 C ENDBRANCH 10 16 ENDBRANCH 3 7 BRANCH 1 21 ATOM 19 N LIG 1 2.844 0.529 0.075 0.00 0.00 -0.304 N ATOM 20 H LIG 1 2.495 -0.262 -0.446 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 2.042 1.629 0.273 0.00 0.00 +0.245 C ATOM 22 O LIG 1 2.442 2.698 0.720 0.00 0.00 -0.270 OA BRANCH 19 23 ATOM 23 C LIG 1 4.253 0.537 0.414 0.00 0.00 +0.107 C BRANCH 23 30 ATOM 24 C LIG 1 5.330 -4.022 -1.572 0.00 0.00 +0.047 C ATOM 25 C LIG 1 5.558 -2.543 -1.498 0.00 0.00 -0.015 A ATOM 26 C LIG 1 6.463 -1.927 -2.365 0.00 0.00 +0.126 A ATOM 27 F LIG 1 7.148 -2.665 -3.249 0.00 0.00 -0.205 F ATOM 28 C LIG 1 6.669 -0.553 -2.334 0.00 0.00 +0.039 A ATOM 29 C LIG 1 5.958 0.233 -1.428 0.00 0.00 +0.008 A ATOM 30 C LIG 1 5.033 -0.350 -0.545 0.00 0.00 -0.027 A ATOM 31 C LIG 1 4.836 -1.744 -0.600 0.00 0.00 +0.011 A ENDBRANCH 23 30 BRANCH 23 32 ATOM 32 C LIG 1 4.424 0.068 1.841 0.00 0.00 +0.014 C ATOM 33 C LIG 1 4.397 1.059 2.980 0.00 0.00 +0.006 C ATOM 34 C LIG 1 5.686 0.384 2.608 0.00 0.00 +0.006 C ENDBRANCH 23 32 ENDBRANCH 19 23 ENDBRANCH 1 21 BRANCH 5 35 ATOM 35 C LIG 1 -2.157 3.792 -1.398 0.00 0.00 +0.159 C BRANCH 35 36 ATOM 36 N LIG 1 -3.104 4.226 -0.393 0.00 0.00 -0.313 N ATOM 37 C LIG 1 -4.478 3.953 -0.389 0.00 0.00 +0.204 A ATOM 38 N LIG 1 -5.201 3.334 -1.251 0.00 0.00 -0.268 NA ATOM 39 H LIG 1 -4.630 3.034 -2.039 0.00 0.00 +0.190 HD ATOM 40 N LIG 1 -4.933 4.511 0.809 0.00 0.00 -0.320 N ATOM 41 C LIG 1 -6.288 4.370 1.278 0.00 0.00 +0.152 C ATOM 42 C LIG 1 -3.872 5.054 1.515 0.00 0.00 +0.106 A ATOM 43 C LIG 1 -2.761 4.888 0.784 0.00 0.00 +0.107 A ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 9