REMARK Name = BDB043352 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.400 0.783 -0.773 0.00 0.00 +0.141 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.103 0.980 -1.127 0.00 0.00 +0.230 C ATOM 3 N LIG 1 -1.897 -0.021 -0.583 0.00 0.00 -0.309 N ATOM 4 H LIG 1 -1.368 -0.883 -0.459 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.554 1.910 -1.788 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.328 -0.143 -0.916 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.801 -1.577 -0.571 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -5.097 -2.140 -1.194 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -6.372 -1.785 -0.419 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -7.607 -2.454 -1.022 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -7.745 -2.150 -2.511 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.481 -2.526 -3.278 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.245 -1.843 -2.693 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.142 1.029 -0.283 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -5.337 1.253 -1.034 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -5.060 1.596 -1.903 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.451 0.880 1.233 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -3.307 0.395 1.956 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -2.515 0.774 1.533 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -4.850 2.205 1.917 0.00 0.00 +0.037 C BRANCH 20 21 ATOM 21 C LIG 1 -6.151 2.881 1.453 0.00 0.00 -0.015 C ATOM 22 C LIG 1 -7.376 1.989 1.653 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -6.346 4.197 2.212 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 0.748 -0.578 -1.252 0.00 0.00 -0.295 NA ATOM 25 H LIG 1 0.874 -0.542 -2.273 0.00 0.00 +0.123 HD BRANCH 24 26 ATOM 26 C LIG 1 2.013 -1.135 -0.684 0.00 0.00 +0.145 C BRANCH 26 27 ATOM 27 C LIG 1 3.203 -0.723 -1.589 0.00 0.00 +0.233 C ATOM 28 N LIG 1 4.436 -0.434 -1.024 0.00 0.00 -0.300 N ATOM 29 C LIG 1 5.556 -0.080 -1.895 0.00 0.00 +0.110 C ATOM 30 C LIG 1 6.133 1.276 -1.498 0.00 0.00 +0.050 C ATOM 31 C LIG 1 6.496 1.332 -0.010 0.00 0.00 +0.124 C ATOM 32 C LIG 1 5.317 0.868 0.854 0.00 0.00 +0.050 C ATOM 33 C LIG 1 4.788 -0.489 0.394 0.00 0.00 +0.110 C ATOM 34 O LIG 1 3.014 -0.643 -2.811 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 O LIG 1 7.633 0.490 0.201 0.00 0.00 -0.351 OA BRANCH 35 36 ATOM 36 C LIG 1 8.440 0.908 1.300 0.00 0.00 +0.322 C BRANCH 36 37 ATOM 37 O LIG 1 9.475 -0.044 1.508 0.00 0.00 -0.357 OA ATOM 38 C LIG 1 10.253 0.270 2.651 0.00 0.00 +0.196 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 26 27 BRANCH 26 39 ATOM 39 C LIG 1 1.874 -2.672 -0.705 0.00 0.00 +0.063 C BRANCH 39 40 ATOM 40 C LIG 1 2.957 -3.408 0.047 0.00 0.00 -0.045 A ATOM 41 C LIG 1 2.873 -3.575 1.437 0.00 0.00 +0.004 A ATOM 42 C LIG 1 3.883 -4.242 2.130 0.00 0.00 +0.000 A ATOM 43 C LIG 1 4.985 -4.746 1.442 0.00 0.00 +0.000 A ATOM 44 C LIG 1 5.079 -4.585 0.061 0.00 0.00 +0.000 A ATOM 45 C LIG 1 4.069 -3.921 -0.634 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 26 39 ENDBRANCH 24 26 ENDBRANCH 1 24 BRANCH 1 46 ATOM 46 C LIG 1 1.275 1.906 -1.359 0.00 0.00 +0.028 C BRANCH 46 47 ATOM 47 C LIG 1 1.019 3.295 -0.746 0.00 0.00 +0.002 C BRANCH 47 49 ATOM 48 C LIG 1 1.757 2.811 1.660 0.00 0.00 +0.004 C ATOM 49 C LIG 1 1.945 3.665 0.417 0.00 0.00 -0.003 C ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 21