REMARK Name = BDB004268 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.787 0.669 1.355 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -2.579 1.112 2.740 0.00 0.00 +0.105 C ATOM 3 C LIG 1 -1.507 2.200 2.796 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.145 1.744 2.227 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.330 0.601 1.219 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.639 0.729 0.445 0.00 0.00 +0.105 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.667 0.481 -1.038 0.00 0.00 +0.126 A ATOM 8 C LIG 1 -6.750 0.221 -0.188 0.00 0.00 +0.003 A ATOM 9 C LIG 1 -6.470 0.086 1.182 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -5.166 0.221 1.680 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -4.077 0.512 0.850 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -4.363 0.604 -0.522 0.00 0.00 +0.069 A BRANCH 8 13 ATOM 13 C LIG 1 -8.207 0.086 -0.644 0.00 0.00 +0.067 C ATOM 14 C LIG 1 -8.648 -1.312 -1.150 0.00 0.00 +0.068 C ATOM 15 C LIG 1 -8.354 -1.448 -2.644 0.00 0.00 +0.238 C ATOM 16 O LIG 1 -9.055 -0.472 -3.426 0.00 0.00 -0.491 OA ATOM 17 C LIG 1 -9.026 0.808 -2.942 0.00 0.00 +0.128 A ATOM 18 C LIG 1 -9.443 1.797 -3.836 0.00 0.00 +0.091 A ATOM 19 C LIG 1 -9.467 3.128 -3.437 0.00 0.00 +0.120 A ATOM 20 C LIG 1 -9.085 3.492 -2.151 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -8.677 2.505 -1.253 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -8.646 1.151 -1.638 0.00 0.00 +0.003 A BRANCH 14 23 ATOM 23 C LIG 1 -8.183 -2.483 -0.301 0.00 0.00 -0.040 A ATOM 24 C LIG 1 -9.023 -2.977 0.712 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -8.619 -4.041 1.520 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.367 -4.621 1.334 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -6.520 -4.139 0.338 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -6.926 -3.079 -0.475 0.00 0.00 +0.004 A ENDBRANCH 14 23 BRANCH 19 29 ATOM 29 O LIG 1 -9.876 4.059 -4.346 0.00 0.00 -0.507 OA ATOM 30 H LIG 1 -9.919 4.924 -3.907 0.00 0.00 +0.292 HD ENDBRANCH 19 29 ENDBRANCH 8 13 BRANCH 7 32 ATOM 31 C LIG 1 -5.241 1.618 -3.055 0.00 0.00 +0.277 C ATOM 32 O LIG 1 -5.900 0.544 -2.385 0.00 0.00 -0.495 OA ENDBRANCH 7 32 ENDBRANCH 1 11 BRANCH 4 33 ATOM 33 C LIG 1 0.835 1.389 3.374 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 2.249 1.136 3.074 0.00 0.00 -0.299 NA ATOM 35 C LIG 1 2.860 2.116 2.157 0.00 0.00 +0.110 C ATOM 36 C LIG 1 4.387 1.908 2.008 0.00 0.00 +0.125 C ATOM 37 N LIG 1 4.672 0.520 1.563 0.00 0.00 -0.318 N ATOM 38 C LIG 1 5.995 0.358 1.105 0.00 0.00 +0.073 A ATOM 39 C LIG 1 6.801 1.495 0.775 0.00 0.00 +0.142 A ATOM 40 O LIG 1 6.372 2.799 0.912 0.00 0.00 -0.488 OA ATOM 41 C LIG 1 8.110 1.374 0.299 0.00 0.00 +0.061 A ATOM 42 C LIG 1 8.594 0.101 0.112 0.00 0.00 +0.045 A ATOM 43 C LIG 1 9.887 -0.330 -0.430 0.00 0.00 +0.248 C ATOM 44 N LIG 1 9.902 -1.715 -0.390 0.00 0.00 -0.282 N ATOM 45 C LIG 1 8.612 -2.256 0.024 0.00 0.00 +0.144 C ATOM 46 O LIG 1 10.734 0.420 -0.872 0.00 0.00 -0.270 OA ATOM 47 C LIG 1 7.840 -1.033 0.387 0.00 0.00 -0.016 A ATOM 48 C LIG 1 6.547 -0.919 0.878 0.00 0.00 +0.032 A ATOM 49 C LIG 1 4.073 -0.499 2.450 0.00 0.00 +0.121 C ATOM 50 C LIG 1 4.947 2.891 0.981 0.00 0.00 +0.252 C ATOM 51 C LIG 1 2.554 -0.236 2.638 0.00 0.00 +0.103 C BRANCH 44 52 ATOM 52 C LIG 1 10.881 -2.558 -1.072 0.00 0.00 +0.163 C ATOM 53 C LIG 1 10.695 -2.452 -2.587 0.00 0.00 +0.240 C ATOM 54 O LIG 1 9.625 -2.715 -3.137 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 11.760 -2.001 -3.320 0.00 0.00 -0.255 N ATOM 56 H LIG 1 11.596 -1.908 -4.313 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 12.900 -1.394 -2.866 0.00 0.00 +0.219 C ATOM 58 O LIG 1 13.686 -0.881 -3.661 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 13.132 -1.359 -1.378 0.00 0.00 +0.098 C ATOM 60 C LIG 1 12.329 -2.400 -0.616 0.00 0.00 +0.041 C ENDBRANCH 44 52 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 8