REMARK Name = BDB040352 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.595 -1.233 -0.337 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -3.675 -2.635 -0.155 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -2.531 -3.415 0.107 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -1.309 -2.752 0.176 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.058 -3.296 0.437 0.00 0.00 +0.150 C ATOM 6 N LIG 1 0.915 -2.120 0.376 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.170 -0.964 0.118 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.513 0.198 0.004 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -1.234 -1.377 -0.008 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -2.346 -0.598 -0.264 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.323 -2.199 0.566 0.00 0.00 +0.037 A ATOM 12 C LIG 1 3.147 -1.066 0.473 0.00 0.00 +0.028 A ATOM 13 C LIG 1 4.549 -1.105 0.665 0.00 0.00 -0.032 A ATOM 14 C LIG 1 5.106 -2.365 0.946 0.00 0.00 +0.004 A ATOM 15 C LIG 1 4.316 -3.508 1.040 0.00 0.00 +0.002 A ATOM 16 C LIG 1 2.937 -3.424 0.853 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 5.463 0.220 0.544 0.00 0.00 +0.080 C ATOM 18 C LIG 1 6.473 0.451 1.699 0.00 0.00 +0.177 C ATOM 19 O LIG 1 6.131 1.859 1.752 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 4.869 1.554 1.090 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 6.114 0.262 -0.850 0.00 0.00 +0.248 C ATOM 22 F LIG 1 7.147 -0.637 -0.850 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 6.548 1.583 -1.379 0.00 0.00 +0.169 A ATOM 24 N LIG 1 7.825 2.077 -1.423 0.00 0.00 -0.312 N ATOM 25 C LIG 1 7.760 3.277 -2.057 0.00 0.00 +0.225 A ATOM 26 N LIG 1 6.513 3.534 -2.376 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 5.752 2.467 -1.960 0.00 0.00 -0.132 NA BRANCH 24 28 ATOM 28 C LIG 1 9.072 1.410 -0.995 0.00 0.00 +0.090 C ATOM 29 C LIG 1 9.620 1.567 0.404 0.00 0.00 +0.027 C ATOM 30 C LIG 1 10.373 2.146 -0.753 0.00 0.00 +0.027 C ENDBRANCH 24 28 ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 31 ATOM 31 C LIG 1 -2.616 -4.903 0.307 0.00 0.00 +0.418 C ATOM 32 F LIG 1 -3.879 -5.402 0.219 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -1.875 -5.588 -0.607 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -2.143 -5.286 1.525 0.00 0.00 -0.166 F ENDBRANCH 3 31 BRANCH 1 35 ATOM 35 C LIG 1 -4.852 -0.427 -0.630 0.00 0.00 +0.120 C BRANCH 35 37 ATOM 36 C LIG 1 -6.113 1.631 -0.119 0.00 0.00 +0.074 C ATOM 37 N LIG 1 -5.062 0.674 0.329 0.00 0.00 -0.293 NA ATOM 38 C LIG 1 -5.455 0.157 1.666 0.00 0.00 +0.100 C ATOM 39 C LIG 1 -6.980 -0.003 1.923 0.00 0.00 +0.099 C ATOM 40 N LIG 1 -7.750 -0.172 0.685 0.00 0.00 -0.303 NA ATOM 41 C LIG 1 -9.168 -0.388 0.947 0.00 0.00 +0.105 C ATOM 42 C LIG 1 -7.534 0.974 -0.224 0.00 0.00 +0.103 C BRANCH 36 44 ATOM 43 C LIG 1 -4.380 3.138 -1.251 0.00 0.00 +0.009 C ATOM 44 C LIG 1 -5.743 2.449 -1.395 0.00 0.00 +0.001 C ATOM 45 C LIG 1 -6.801 3.514 -1.715 0.00 0.00 +0.009 C ENDBRANCH 36 44 ENDBRANCH 35 37 ENDBRANCH 1 35 TORSDOF 9