REMARK Name = BDB042924 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.838 0.242 2.042 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.630 0.946 1.597 0.00 0.00 +0.116 C ATOM 3 C LIG 1 -0.718 -0.160 1.063 0.00 0.00 +0.013 C ATOM 4 C LIG 1 -0.491 -0.184 -0.463 0.00 0.00 +0.094 C ATOM 5 N LIG 1 0.961 0.000 -0.267 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 0.793 0.073 1.195 0.00 0.00 +0.094 C ATOM 7 C LIG 1 -1.272 -1.455 1.653 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -2.775 -1.177 1.720 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -5.266 0.431 2.468 0.00 0.00 +0.280 A ATOM 10 C LIG 1 -3.987 0.968 2.274 0.00 0.00 +0.187 A ATOM 11 N LIG 1 -3.836 2.312 2.349 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 -4.934 3.040 2.606 0.00 0.00 +0.247 A ATOM 13 N LIG 1 -6.173 2.555 2.789 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -6.343 1.222 2.721 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 -5.451 -0.943 2.425 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 -7.349 -1.658 1.123 0.00 0.00 +0.082 A ATOM 17 C LIG 1 -6.748 -1.387 2.358 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -7.446 -1.625 3.545 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -8.756 -2.101 3.490 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -9.347 -2.355 2.254 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -10.605 -2.809 2.207 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -8.655 -2.148 1.066 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 -6.761 -0.365 -0.910 0.00 0.00 -0.295 N ATOM 24 C LIG 1 -6.587 -1.511 -0.127 0.00 0.00 +0.250 C ATOM 25 O LIG 1 -5.833 -2.437 -0.413 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -7.670 0.753 -0.561 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -8.975 0.672 -1.354 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -7.024 2.129 -0.733 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 -4.579 0.047 -2.027 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -6.045 -0.328 -2.188 0.00 0.00 +0.105 C ENDBRANCH 23 30 ENDBRANCH 16 24 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 10 BRANCH 5 31 ATOM 31 C LIG 1 1.742 -1.189 -0.694 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 1.663 -1.398 -2.249 0.00 0.00 -0.000 C ATOM 33 C LIG 1 1.969 -0.163 -3.102 0.00 0.00 +0.009 C ATOM 34 C LIG 1 2.513 -2.583 -2.725 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 3.194 -1.141 -0.132 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 4.058 0.055 -0.549 0.00 0.00 +0.017 C BRANCH 36 37 ATOM 37 C LIG 1 5.195 0.287 0.463 0.00 0.00 +0.084 C BRANCH 37 38 ATOM 38 N LIG 1 6.220 1.282 0.118 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 5.691 2.475 -0.532 0.00 0.00 +0.105 C BRANCH 38 40 ATOM 40 C LIG 1 7.451 0.769 -0.522 0.00 0.00 +0.062 C ATOM 41 C LIG 1 7.212 -0.037 -1.805 0.00 0.00 +0.024 C BRANCH 40 42 ATOM 42 C LIG 1 8.270 -0.050 0.497 0.00 0.00 +0.114 C BRANCH 42 43 ATOM 43 C LIG 1 9.724 -0.171 0.077 0.00 0.00 +0.217 C ATOM 44 N LIG 1 10.577 0.898 0.331 0.00 0.00 -0.308 N ATOM 45 C LIG 1 10.245 2.016 1.203 0.00 0.00 +0.131 C ATOM 46 C LIG 1 11.990 0.726 0.033 0.00 0.00 +0.131 C ATOM 47 O LIG 1 10.104 -1.198 -0.492 0.00 0.00 -0.276 OA ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 15