REMARK Name = BDB021093 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.433 -0.511 -0.287 0.00 0.00 +0.244 C ATOM 2 N LIG 1 0.774 0.152 -0.194 0.00 0.00 -0.311 N ATOM 3 H LIG 1 0.774 1.149 -0.021 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.552 -1.647 -0.733 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 -3.955 1.620 0.976 0.00 0.00 +0.076 A ATOM 6 C LIG 1 -2.716 1.843 1.629 0.00 0.00 +0.142 A ATOM 7 C LIG 1 -1.564 1.159 1.224 0.00 0.00 +0.060 A ATOM 8 C LIG 1 -1.631 0.242 0.168 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -2.852 -0.006 -0.461 0.00 0.00 +0.015 A ATOM 10 C LIG 1 -4.000 0.684 -0.062 0.00 0.00 +0.028 A BRANCH 5 11 ATOM 11 N LIG 1 -5.079 2.332 1.424 0.00 0.00 -0.281 N ATOM 12 H LIG 1 -4.876 3.033 2.126 0.00 0.00 +0.155 HD BRANCH 11 19 ATOM 13 C LIG 1 -10.062 0.870 -1.626 0.00 0.00 +0.161 C ATOM 14 N LIG 1 -8.730 0.618 -1.044 0.00 0.00 -0.299 N ATOM 15 C LIG 1 -8.250 1.540 -0.107 0.00 0.00 +0.149 A ATOM 16 C LIG 1 -9.088 2.482 0.480 0.00 0.00 +0.095 A ATOM 17 C LIG 1 -8.470 3.324 1.385 0.00 0.00 +0.141 A ATOM 18 N LIG 1 -7.160 3.280 1.699 0.00 0.00 -0.221 NA ATOM 19 C LIG 1 -6.423 2.348 1.082 0.00 0.00 +0.221 A ATOM 20 N LIG 1 -10.482 2.520 0.203 0.00 0.00 -0.269 N ATOM 21 C LIG 1 -11.355 3.399 0.963 0.00 0.00 +0.138 C ATOM 22 N LIG 1 -6.938 1.480 0.203 0.00 0.00 -0.197 NA ATOM 23 C LIG 1 -11.034 1.665 -0.742 0.00 0.00 +0.240 C ATOM 24 O LIG 1 -12.251 1.586 -0.935 0.00 0.00 -0.273 OA BRANCH 14 25 ATOM 25 C LIG 1 -8.249 -0.757 -0.840 0.00 0.00 +0.076 C ATOM 26 C LIG 1 -9.028 -1.482 0.269 0.00 0.00 +0.022 C ATOM 27 C LIG 1 -9.083 -2.931 -0.188 0.00 0.00 +0.002 C ATOM 28 C LIG 1 -9.278 -2.809 -1.689 0.00 0.00 +0.002 C ATOM 29 C LIG 1 -8.366 -1.653 -2.088 0.00 0.00 +0.022 C ENDBRANCH 14 25 BRANCH 13 31 ATOM 30 C LIG 1 -9.304 2.928 -3.021 0.00 0.00 +0.006 C ATOM 31 C LIG 1 -9.936 1.541 -3.010 0.00 0.00 +0.028 C ENDBRANCH 13 31 ENDBRANCH 11 19 ENDBRANCH 5 11 BRANCH 6 32 ATOM 32 O LIG 1 -2.758 2.765 2.652 0.00 0.00 -0.493 OA ATOM 33 C LIG 1 -1.599 2.888 3.466 0.00 0.00 +0.277 C ENDBRANCH 6 32 ENDBRANCH 1 8 BRANCH 2 34 ATOM 34 C LIG 1 2.007 -0.450 -0.659 0.00 0.00 +0.104 C BRANCH 34 35 ATOM 35 C LIG 1 2.537 -1.523 0.293 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 2.952 -0.945 1.650 0.00 0.00 +0.020 C BRANCH 36 37 ATOM 37 C LIG 1 3.381 -2.030 2.638 0.00 0.00 +0.104 C BRANCH 37 38 ATOM 38 N LIG 1 4.544 -2.771 2.196 0.00 0.00 -0.313 N ATOM 39 H LIG 1 4.388 -3.582 1.611 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 5.824 -2.262 2.332 0.00 0.00 +0.251 C ATOM 41 O LIG 1 6.055 -1.188 2.878 0.00 0.00 -0.272 OA BRANCH 40 42 ATOM 42 C LIG 1 6.920 -3.178 1.777 0.00 0.00 +0.324 C BRANCH 42 43 ATOM 43 O LIG 1 7.923 -2.430 1.107 0.00 0.00 -0.482 OA BRANCH 43 44 ATOM 44 C LIG 1 9.008 -3.107 0.635 0.00 0.00 +0.134 A ATOM 45 C LIG 1 9.996 -2.375 -0.006 0.00 0.00 +0.091 A ATOM 46 C LIG 1 10.121 -0.939 -0.288 0.00 0.00 +0.258 C ATOM 47 N LIG 1 11.296 -0.770 -0.975 0.00 0.00 -0.222 N ATOM 48 C LIG 1 11.971 -1.950 -1.111 0.00 0.00 +0.255 C ATOM 49 O LIG 1 13.052 -2.157 -1.628 0.00 0.00 -0.270 OA ATOM 50 O LIG 1 9.329 -0.077 0.042 0.00 0.00 -0.269 OA ATOM 51 C LIG 1 11.133 -2.983 -0.513 0.00 0.00 +0.053 A ATOM 52 C LIG 1 11.357 -4.342 -0.418 0.00 0.00 +0.014 A ATOM 53 C LIG 1 10.377 -5.101 0.217 0.00 0.00 +0.004 A ATOM 54 C LIG 1 9.215 -4.491 0.738 0.00 0.00 +0.046 A BRANCH 47 55 ATOM 55 C LIG 1 11.890 0.514 -1.315 0.00 0.00 +0.171 C ATOM 56 C LIG 1 12.473 1.149 -0.048 0.00 0.00 +0.240 C ATOM 57 O LIG 1 12.813 0.509 0.945 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 12.679 2.510 -0.104 0.00 0.00 -0.255 N ATOM 59 H LIG 1 13.085 2.930 0.721 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 12.326 3.377 -1.108 0.00 0.00 +0.219 C ATOM 61 O LIG 1 12.569 4.577 -1.023 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 11.699 2.767 -2.341 0.00 0.00 +0.098 C ATOM 63 C LIG 1 10.942 1.490 -2.006 0.00 0.00 +0.041 C ENDBRANCH 47 55 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 15