REMARK Name = BDB004222 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.980 0.182 1.919 0.00 0.00 +0.230 C ATOM 2 N LIG 1 1.681 0.254 1.487 0.00 0.00 -0.299 N ATOM 3 C LIG 1 1.131 0.355 0.146 0.00 0.00 +0.116 C ATOM 4 C LIG 1 -0.253 0.086 0.800 0.00 0.00 +0.005 C ATOM 5 C LIG 1 -1.050 1.355 1.153 0.00 0.00 +0.029 C ATOM 6 C LIG 1 -2.143 1.613 0.119 0.00 0.00 +0.106 C ATOM 7 N LIG 1 -3.073 0.478 0.078 0.00 0.00 -0.330 N ATOM 8 C LIG 1 -2.555 -0.851 0.421 0.00 0.00 +0.106 C ATOM 9 C LIG 1 -1.082 -0.949 0.031 0.00 0.00 +0.029 C ATOM 10 C LIG 1 0.538 -0.473 2.016 0.00 0.00 +0.116 C ATOM 11 O LIG 1 3.284 -0.294 3.014 0.00 0.00 -0.274 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -4.435 0.689 -0.094 0.00 0.00 +0.030 A ATOM 13 C LIG 1 -5.397 -0.207 0.395 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -6.772 0.009 0.226 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -7.244 1.138 -0.452 0.00 0.00 -0.039 A ATOM 16 C LIG 1 -6.299 2.033 -0.962 0.00 0.00 +0.006 A ATOM 17 C LIG 1 -4.927 1.809 -0.782 0.00 0.00 +0.023 A BRANCH 15 18 ATOM 18 C LIG 1 -8.733 1.395 -0.664 0.00 0.00 +0.063 C ATOM 19 C LIG 1 -9.320 0.642 -1.888 0.00 0.00 +0.068 C ATOM 20 C LIG 1 -10.831 0.907 -1.934 0.00 0.00 +0.238 C ATOM 21 O LIG 1 -11.541 0.534 -0.752 0.00 0.00 -0.491 OA ATOM 22 C LIG 1 -10.959 0.894 0.433 0.00 0.00 +0.128 A ATOM 23 C LIG 1 -11.792 0.816 1.551 0.00 0.00 +0.091 A ATOM 24 C LIG 1 -11.307 1.172 2.803 0.00 0.00 +0.120 A ATOM 25 C LIG 1 -9.998 1.609 2.956 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -9.164 1.677 1.837 0.00 0.00 +0.011 A ATOM 27 C LIG 1 -9.622 1.289 0.564 0.00 0.00 +0.003 A BRANCH 19 28 ATOM 28 C LIG 1 -8.953 -0.835 -2.034 0.00 0.00 -0.040 A ATOM 29 C LIG 1 -7.901 -1.188 -2.900 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -7.513 -2.520 -3.061 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -8.170 -3.525 -2.359 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -9.212 -3.196 -1.496 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -9.599 -1.863 -1.333 0.00 0.00 +0.004 A ENDBRANCH 19 28 BRANCH 24 34 ATOM 34 O LIG 1 -12.157 1.089 3.866 0.00 0.00 -0.507 OA ATOM 35 H LIG 1 -11.677 1.353 4.668 0.00 0.00 +0.292 HD ENDBRANCH 24 34 ENDBRANCH 15 18 ENDBRANCH 7 12 BRANCH 1 36 ATOM 36 C LIG 1 4.035 0.748 0.965 0.00 0.00 +0.181 C BRANCH 36 45 ATOM 37 N LIG 1 11.159 -0.496 0.010 0.00 0.00 -0.222 N ATOM 38 C LIG 1 10.433 0.323 -0.811 0.00 0.00 +0.255 C ATOM 39 O LIG 1 10.824 1.155 -1.607 0.00 0.00 -0.270 OA ATOM 40 C LIG 1 9.024 0.010 -0.581 0.00 0.00 +0.050 A ATOM 41 C LIG 1 8.973 -1.023 0.350 0.00 0.00 +0.050 A ATOM 42 C LIG 1 7.782 -1.565 0.796 0.00 0.00 +0.019 A ATOM 43 C LIG 1 6.635 -1.000 0.259 0.00 0.00 -0.028 A ATOM 44 C LIG 1 5.201 -1.354 0.512 0.00 0.00 +0.120 C ATOM 45 N LIG 1 4.395 -0.242 -0.081 0.00 0.00 -0.286 NA ATOM 46 C LIG 1 5.290 0.401 -1.086 0.00 0.00 +0.120 C ATOM 47 C LIG 1 6.686 0.043 -0.686 0.00 0.00 -0.028 A ATOM 48 C LIG 1 7.888 0.570 -1.136 0.00 0.00 +0.019 A ATOM 49 C LIG 1 10.352 -1.359 0.702 0.00 0.00 +0.255 C ATOM 50 O LIG 1 10.667 -2.241 1.478 0.00 0.00 -0.270 OA BRANCH 37 57 ATOM 51 O LIG 1 16.406 -0.087 -1.533 0.00 0.00 -0.275 OA ATOM 52 C LIG 1 15.286 -0.237 -1.056 0.00 0.00 +0.219 C ATOM 53 N LIG 1 14.397 -1.134 -1.595 0.00 0.00 -0.255 N ATOM 54 H LIG 1 14.705 -1.604 -2.437 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 13.075 -1.318 -1.257 0.00 0.00 +0.240 C ATOM 56 O LIG 1 12.358 -2.061 -1.925 0.00 0.00 -0.273 OA ATOM 57 C LIG 1 12.610 -0.599 0.014 0.00 0.00 +0.171 C ATOM 58 C LIG 1 13.328 0.741 0.156 0.00 0.00 +0.041 C ATOM 59 C LIG 1 14.830 0.502 0.181 0.00 0.00 +0.098 C ENDBRANCH 37 57 ENDBRANCH 36 45 ENDBRANCH 1 36 TORSDOF 7