REMARK Name = BDB024897 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.283 -1.077 0.245 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.423 0.034 0.296 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.974 1.389 0.544 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.783 1.893 -0.665 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.927 2.466 0.872 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.835 1.901 1.751 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.185 0.779 0.995 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.787 0.587 1.003 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.181 1.343 1.615 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 -1.333 0.764 1.325 0.00 0.00 +0.144 A ATOM 11 N LIG 1 -1.141 -0.353 0.534 0.00 0.00 -0.322 N ATOM 12 C LIG 1 0.217 -0.478 0.314 0.00 0.00 +0.070 A ATOM 13 C LIG 1 0.995 -1.384 -0.410 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.383 -1.194 -0.403 0.00 0.00 +0.026 A ATOM 15 C LIG 1 2.994 -0.139 0.288 0.00 0.00 +0.045 A ATOM 16 O LIG 1 4.949 -2.248 0.095 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -2.188 -1.230 0.011 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -2.082 -2.666 0.540 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -3.299 -3.506 0.126 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -3.859 -3.143 -1.260 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -2.824 -2.458 -2.146 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -2.309 -1.161 -1.523 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -2.959 -4.976 0.228 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -3.310 -5.726 1.123 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -2.163 -5.416 -0.763 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -2.013 -6.362 -0.550 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.508 -1.825 0.418 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.593 -0.729 0.433 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.668 1.304 1.767 0.00 0.00 +0.212 C BRANCH 29 30 ATOM 30 C LIG 1 -3.403 2.033 0.667 0.00 0.00 +0.016 A ATOM 31 C LIG 1 -2.809 2.997 -0.178 0.00 0.00 +0.072 A ATOM 32 C LIG 1 -3.491 3.665 -1.189 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -2.522 4.510 -1.774 0.00 0.00 +0.142 A ATOM 34 N LIG 1 -1.323 4.399 -1.198 0.00 0.00 -0.181 NA ATOM 35 C LIG 1 -4.851 3.394 -1.401 0.00 0.00 +0.050 A ATOM 36 C LIG 1 -5.468 2.461 -0.570 0.00 0.00 +0.124 A ATOM 37 F LIG 1 -6.767 2.189 -0.750 0.00 0.00 -0.205 F ATOM 38 N LIG 1 -1.525 3.491 -0.225 0.00 0.00 -0.277 N ATOM 39 H LIG 1 -0.744 3.229 0.371 0.00 0.00 +0.189 HD ATOM 40 C LIG 1 -4.774 1.799 0.440 0.00 0.00 +0.047 A ENDBRANCH 29 30 BRANCH 29 41 ATOM 41 O LIG 1 -2.422 2.250 2.809 0.00 0.00 -0.379 OA ATOM 42 H LIG 1 -1.466 2.193 3.007 0.00 0.00 +0.211 HD ENDBRANCH 29 41 ENDBRANCH 10 29 TORSDOF 7