REMARK Name = BDB048690 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.934 2.309 0.373 0.00 0.00 -0.281 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.020 3.446 -0.371 0.00 0.00 +0.291 A ATOM 3 O LIG 1 -1.903 3.461 -1.421 0.00 0.00 -0.424 OA ATOM 4 C LIG 1 -1.766 4.700 -1.966 0.00 0.00 +0.157 A ATOM 5 C LIG 1 -0.819 5.382 -1.223 0.00 0.00 +0.114 A ATOM 6 C LIG 1 -0.490 6.694 -1.579 0.00 0.00 +0.070 A ATOM 7 C LIG 1 -1.151 7.245 -2.680 0.00 0.00 +0.126 A ATOM 8 C LIG 1 -2.105 6.531 -3.411 0.00 0.00 +0.042 A ATOM 9 F LIG 1 -0.862 8.500 -3.048 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -2.440 5.217 -3.066 0.00 0.00 +0.051 A ATOM 11 N LIG 1 -0.361 4.577 -0.213 0.00 0.00 -0.195 NA ENDBRANCH 1 2 BRANCH 1 12 ATOM 12 C LIG 1 -0.333 2.507 1.703 0.00 0.00 +0.144 C BRANCH 12 15 ATOM 13 C LIG 1 1.798 -0.646 2.081 0.00 0.00 +0.122 A ATOM 14 C LIG 1 1.284 0.563 1.603 0.00 0.00 +0.050 A ATOM 15 C LIG 1 0.252 1.233 2.274 0.00 0.00 -0.027 A ATOM 16 C LIG 1 -0.222 0.702 3.479 0.00 0.00 +0.005 A ATOM 17 C LIG 1 0.312 -0.484 3.981 0.00 0.00 +0.004 A ATOM 18 C LIG 1 1.316 -1.159 3.281 0.00 0.00 +0.046 A BRANCH 13 19 ATOM 19 O LIG 1 2.752 -1.200 1.280 0.00 0.00 -0.478 OA BRANCH 19 20 ATOM 20 C LIG 1 3.138 -2.568 1.414 0.00 0.00 +0.281 C BRANCH 20 22 ATOM 21 C LIG 1 5.318 -3.608 2.239 0.00 0.00 +0.008 C ATOM 22 C LIG 1 4.112 -2.744 2.594 0.00 0.00 +0.053 C ENDBRANCH 20 22 BRANCH 20 23 ATOM 23 C LIG 1 2.011 -3.618 1.366 0.00 0.00 +0.346 C ATOM 24 O LIG 1 0.826 -3.436 1.139 0.00 0.00 -0.247 OA BRANCH 23 25 ATOM 25 O LIG 1 2.454 -4.880 1.554 0.00 0.00 -0.478 OA ATOM 26 H LIG 1 1.648 -5.426 1.434 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 12 15 ENDBRANCH 1 12 BRANCH 1 27 ATOM 27 C LIG 1 -2.022 1.325 0.269 0.00 0.00 +0.113 C BRANCH 27 28 ATOM 28 C LIG 1 -1.965 0.480 -1.007 0.00 0.00 +0.060 C BRANCH 28 29 ATOM 29 C LIG 1 -0.667 -0.307 -1.167 0.00 0.00 +0.230 C BRANCH 29 30 ATOM 30 O LIG 1 -0.707 -1.087 -2.368 0.00 0.00 -0.492 OA BRANCH 30 31 ATOM 31 C LIG 1 -1.308 -2.313 -2.342 0.00 0.00 +0.121 A ATOM 32 C LIG 1 -1.485 -2.895 -3.602 0.00 0.00 +0.045 A ATOM 33 C LIG 1 -2.091 -4.145 -3.734 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -2.521 -4.829 -2.600 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -2.340 -4.262 -1.341 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -1.732 -3.008 -1.210 0.00 0.00 +0.045 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 13