REMARK Name = BDB038761 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.197 -0.003 1.012 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -2.875 0.425 0.824 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -1.842 -0.505 0.765 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.095 -1.820 0.880 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -3.356 -2.266 1.092 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -4.419 -1.373 1.165 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.506 -0.089 0.575 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.588 -0.952 0.478 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.680 -2.164 0.505 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.776 -0.102 0.317 0.00 0.00 +0.045 A ATOM 11 C LIG 1 3.104 -0.470 0.170 0.00 0.00 +0.021 A ATOM 12 C LIG 1 4.062 0.550 0.040 0.00 0.00 +0.005 A ATOM 13 C LIG 1 3.639 1.894 0.046 0.00 0.00 +0.163 A ATOM 14 C LIG 1 2.293 2.230 0.193 0.00 0.00 +0.164 A ATOM 15 F LIG 1 1.902 3.510 0.197 0.00 0.00 -0.202 F ATOM 16 F LIG 1 4.548 2.872 -0.099 0.00 0.00 -0.202 F ATOM 17 C LIG 1 1.365 1.224 0.329 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.108 1.305 0.492 0.00 0.00 +0.154 C BRANCH 12 19 ATOM 19 C LIG 1 5.519 0.215 -0.150 0.00 0.00 +0.119 C BRANCH 19 20 ATOM 20 N LIG 1 5.799 -0.031 -1.556 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 5.594 0.794 -2.122 0.00 0.00 +0.122 HD BRANCH 20 22 ATOM 22 C LIG 1 7.185 -0.444 -1.822 0.00 0.00 +0.116 C BRANCH 22 23 ATOM 23 C LIG 1 8.217 0.696 -1.672 0.00 0.00 +0.078 C ATOM 24 C LIG 1 8.918 0.816 -0.283 0.00 0.00 +0.036 C ATOM 25 C LIG 1 10.052 -0.071 -0.822 0.00 0.00 +0.006 C ATOM 26 C LIG 1 9.623 0.333 -2.241 0.00 0.00 +0.036 C BRANCH 23 27 ATOM 27 O LIG 1 7.681 1.938 -2.194 0.00 0.00 -0.387 OA ATOM 28 H LIG 1 7.075 2.260 -1.504 0.00 0.00 +0.210 HD ENDBRANCH 23 27 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 12 19 ENDBRANCH 3 7 BRANCH 1 30 ATOM 29 C LIG 1 -6.438 0.885 0.187 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -5.312 0.967 1.044 0.00 0.00 -0.007 A ATOM 31 C LIG 1 -5.272 2.015 1.987 0.00 0.00 +0.010 A ATOM 32 C LIG 1 -6.309 2.947 2.088 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -7.420 2.849 1.252 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -7.484 1.819 0.311 0.00 0.00 +0.031 A BRANCH 29 37 ATOM 35 C LIG 1 -4.710 0.390 -2.409 0.00 0.00 +0.152 C ATOM 36 N LIG 1 -5.826 -0.380 -1.929 0.00 0.00 -0.317 N ATOM 37 C LIG 1 -6.603 -0.166 -0.817 0.00 0.00 +0.164 A ATOM 38 N LIG 1 -7.567 -1.070 -0.814 0.00 0.00 -0.129 NA ATOM 39 N LIG 1 -7.394 -1.899 -1.895 0.00 0.00 -0.138 NA ATOM 40 C LIG 1 -6.344 -1.474 -2.554 0.00 0.00 +0.225 A ENDBRANCH 29 37 BRANCH 33 41 ATOM 41 C LIG 1 -8.488 3.799 1.358 0.00 0.00 +0.099 C ATOM 42 N LIG 1 -9.341 4.581 1.442 0.00 0.00 -0.191 NA ENDBRANCH 33 41 ENDBRANCH 1 30 BRANCH 5 43 ATOM 43 C LIG 1 -3.591 -3.751 1.225 0.00 0.00 +0.038 C ATOM 44 C LIG 1 -2.575 -4.622 1.928 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -3.894 -4.343 2.583 0.00 0.00 +0.010 C ENDBRANCH 5 43 TORSDOF 10