REMARK Name = BDB004278 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.848 0.370 0.272 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -2.124 0.389 -1.009 0.00 0.00 +0.105 C ATOM 3 C LIG 1 -0.650 0.053 -0.798 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.017 1.043 0.181 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.778 0.974 1.515 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -2.275 1.243 1.319 0.00 0.00 +0.105 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.351 1.016 -0.974 0.00 0.00 +0.126 A ATOM 8 C LIG 1 -7.114 0.674 0.161 0.00 0.00 +0.003 A ATOM 9 C LIG 1 -6.434 0.224 1.301 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -5.037 0.111 1.312 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -4.259 0.466 0.202 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -4.950 0.903 -0.941 0.00 0.00 +0.069 A BRANCH 8 13 ATOM 13 C LIG 1 -8.642 0.837 0.160 0.00 0.00 +0.067 C ATOM 14 C LIG 1 -9.463 -0.488 0.221 0.00 0.00 +0.068 C ATOM 15 C LIG 1 -9.819 -0.816 1.677 0.00 0.00 +0.238 C ATOM 16 O LIG 1 -10.582 0.219 2.304 0.00 0.00 -0.491 OA ATOM 17 C LIG 1 -10.034 1.466 2.201 0.00 0.00 +0.128 A ATOM 18 C LIG 1 -10.490 2.402 3.133 0.00 0.00 +0.091 A ATOM 19 C LIG 1 -9.996 3.699 3.101 0.00 0.00 +0.120 A ATOM 20 C LIG 1 -9.070 4.081 2.142 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -8.636 3.153 1.194 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -9.111 1.829 1.217 0.00 0.00 +0.003 A BRANCH 14 23 ATOM 23 C LIG 1 -8.888 -1.645 -0.590 0.00 0.00 -0.040 A ATOM 24 C LIG 1 -8.487 -2.857 -0.006 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -7.998 -3.910 -0.788 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.886 -3.766 -2.167 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.264 -2.565 -2.766 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -8.764 -1.517 -1.985 0.00 0.00 +0.004 A ENDBRANCH 14 23 BRANCH 19 29 ATOM 29 O LIG 1 -10.401 4.636 4.004 0.00 0.00 -0.507 OA ATOM 30 H LIG 1 -11.028 4.220 4.620 0.00 0.00 +0.292 HD ENDBRANCH 19 29 ENDBRANCH 8 13 BRANCH 7 32 ATOM 31 C LIG 1 -6.321 1.836 -3.228 0.00 0.00 +0.277 C ATOM 32 O LIG 1 -7.053 1.475 -2.064 0.00 0.00 -0.495 OA ENDBRANCH 7 32 ENDBRANCH 1 11 BRANCH 4 33 ATOM 33 C LIG 1 1.507 0.870 0.354 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 1.895 -0.427 0.926 0.00 0.00 -0.299 NA ATOM 35 C LIG 1 2.381 -1.388 -0.097 0.00 0.00 +0.110 C ATOM 36 C LIG 1 3.778 -1.081 -0.698 0.00 0.00 +0.125 C ATOM 37 N LIG 1 4.780 -0.889 0.378 0.00 0.00 -0.318 N ATOM 38 C LIG 1 6.101 -0.879 -0.111 0.00 0.00 +0.073 A ATOM 39 C LIG 1 6.399 -1.398 -1.412 0.00 0.00 +0.142 A ATOM 40 O LIG 1 5.445 -1.908 -2.268 0.00 0.00 -0.488 OA ATOM 41 C LIG 1 7.694 -1.404 -1.937 0.00 0.00 +0.061 A ATOM 42 C LIG 1 8.699 -0.920 -1.133 0.00 0.00 +0.045 A ATOM 43 C LIG 1 10.135 -0.824 -1.409 0.00 0.00 +0.248 C ATOM 44 N LIG 1 10.710 -0.216 -0.304 0.00 0.00 -0.282 N ATOM 45 C LIG 1 9.757 -0.039 0.782 0.00 0.00 +0.144 C ATOM 46 O LIG 1 10.679 -1.220 -2.420 0.00 0.00 -0.270 OA ATOM 47 C LIG 1 8.466 -0.447 0.152 0.00 0.00 -0.016 A ATOM 48 C LIG 1 7.180 -0.421 0.671 0.00 0.00 +0.032 A ATOM 49 C LIG 1 4.365 0.061 1.424 0.00 0.00 +0.121 C ATOM 50 C LIG 1 4.226 -2.233 -1.595 0.00 0.00 +0.252 C ATOM 51 C LIG 1 2.951 -0.291 1.954 0.00 0.00 +0.103 C BRANCH 44 52 ATOM 52 C LIG 1 12.149 -0.103 -0.086 0.00 0.00 +0.163 C ATOM 53 C LIG 1 12.764 -1.465 0.275 0.00 0.00 +0.240 C ATOM 54 O LIG 1 12.176 -2.328 0.927 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 14.087 -1.635 -0.067 0.00 0.00 -0.255 N ATOM 56 H LIG 1 14.509 -2.507 0.231 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 14.961 -0.682 -0.519 0.00 0.00 +0.219 C ATOM 58 O LIG 1 16.171 -0.884 -0.511 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 14.375 0.651 -0.919 0.00 0.00 +0.098 C ATOM 60 C LIG 1 12.897 0.534 -1.259 0.00 0.00 +0.041 C ENDBRANCH 44 52 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 8