REMARK Name = BDB004945 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.977 -0.325 1.230 0.00 0.00 +0.119 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 1.748 -0.637 2.085 0.00 0.00 +0.034 A ATOM 3 C LIG 1 0.542 -0.511 1.382 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -0.699 -0.487 2.047 0.00 0.00 -0.024 A ATOM 5 C LIG 1 -0.708 -0.566 3.446 0.00 0.00 +0.005 A ATOM 6 C LIG 1 0.488 -0.690 4.152 0.00 0.00 +0.002 A ATOM 7 C LIG 1 1.709 -0.727 3.475 0.00 0.00 +0.023 A BRANCH 2 9 ATOM 8 C LIG 1 4.227 -0.828 1.789 0.00 0.00 +0.248 C ATOM 9 N LIG 1 2.937 -0.647 1.325 0.00 0.00 -0.281 N ATOM 10 H LIG 1 2.810 -0.571 0.325 0.00 0.00 +0.155 HD ATOM 11 O LIG 1 4.567 -1.086 2.937 0.00 0.00 -0.270 OA BRANCH 8 16 ATOM 12 C LIG 1 7.358 -0.611 -1.157 0.00 0.00 +0.155 A ATOM 13 C LIG 1 6.220 0.197 -1.266 0.00 0.00 +0.165 A ATOM 14 F LIG 1 6.098 1.050 -2.296 0.00 0.00 -0.202 F ATOM 15 C LIG 1 5.192 0.151 -0.327 0.00 0.00 +0.055 A ATOM 16 C LIG 1 5.290 -0.732 0.750 0.00 0.00 +0.040 A ATOM 17 C LIG 1 6.432 -1.534 0.883 0.00 0.00 +0.017 A ATOM 18 C LIG 1 7.459 -1.478 -0.068 0.00 0.00 +0.049 A BRANCH 12 20 ATOM 19 C LIG 1 9.474 -1.242 -2.049 0.00 0.00 +0.277 C ATOM 20 O LIG 1 8.287 -0.467 -2.150 0.00 0.00 -0.492 OA ENDBRANCH 12 20 ENDBRANCH 8 16 ENDBRANCH 2 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 N LIG 1 -2.420 1.079 1.321 0.00 0.00 -0.320 N ATOM 22 H LIG 1 -2.127 1.496 2.201 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -2.060 1.950 0.272 0.00 0.00 +0.130 A ATOM 24 C LIG 1 -2.480 3.298 0.323 0.00 0.00 +0.041 A ATOM 25 C LIG 1 -2.091 4.125 -0.749 0.00 0.00 +0.088 A ATOM 26 C LIG 1 -2.487 5.479 -0.708 0.00 0.00 +0.063 A ATOM 27 C LIG 1 -3.255 5.986 0.358 0.00 0.00 +0.015 A ATOM 28 C LIG 1 -3.650 5.160 1.398 0.00 0.00 +0.002 A ATOM 29 N LIG 1 -1.369 3.617 -1.773 0.00 0.00 -0.235 NA ATOM 30 C LIG 1 -1.054 2.318 -1.736 0.00 0.00 +0.223 A ATOM 31 C LIG 1 -3.267 3.827 1.379 0.00 0.00 +0.013 A ATOM 32 N LIG 1 -1.359 1.463 -0.763 0.00 0.00 -0.220 NA BRANCH 26 33 ATOM 33 C LIG 1 -2.134 6.471 -1.773 0.00 0.00 +0.244 C ATOM 34 O LIG 1 -2.502 7.639 -1.709 0.00 0.00 -0.270 OA ATOM 35 N LIG 1 -1.387 6.051 -2.833 0.00 0.00 -0.325 N ATOM 36 H LIG 1 -1.166 6.708 -3.567 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 -1.099 5.081 -2.916 0.00 0.00 +0.145 HD ENDBRANCH 26 33 ENDBRANCH 21 23 ENDBRANCH 1 21 BRANCH 1 38 ATOM 38 C LIG 1 -3.120 -1.262 1.724 0.00 0.00 +0.137 C BRANCH 38 39 ATOM 39 N LIG 1 -4.231 -1.405 0.771 0.00 0.00 -0.268 N ATOM 40 C LIG 1 -4.096 -2.167 -0.381 0.00 0.00 +0.403 C ATOM 41 O LIG 1 -4.908 -2.169 -1.296 0.00 0.00 -0.226 OA ATOM 42 C LIG 1 -5.291 -0.415 0.811 0.00 0.00 +0.135 C BRANCH 40 43 ATOM 43 O LIG 1 -2.950 -2.896 -0.370 0.00 0.00 -0.445 OA BRANCH 43 44 ATOM 44 C LIG 1 -2.579 -3.729 -1.497 0.00 0.00 +0.107 C ATOM 45 C LIG 1 -3.593 -4.855 -1.720 0.00 0.00 +0.055 C ATOM 46 C LIG 1 -1.234 -4.351 -1.088 0.00 0.00 +0.055 C ATOM 47 C LIG 1 -2.362 -2.889 -2.761 0.00 0.00 +0.055 C ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 11