REMARK Name = BDB038222 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.047 -2.991 2.047 0.00 0.00 +0.147 A ATOM 2 C LIG 1 -1.795 -4.074 2.877 0.00 0.00 +0.099 A ATOM 3 CL LIG 1 -2.936 -4.688 4.006 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 -0.552 -4.643 2.763 0.00 0.00 +0.137 A ATOM 5 N LIG 1 0.392 -4.202 1.910 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 0.093 -3.149 1.134 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -1.107 -2.542 1.188 0.00 0.00 -0.198 NA ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 1.076 -2.643 0.273 0.00 0.00 -0.299 N ATOM 9 C LIG 1 0.556 -1.754 -0.770 0.00 0.00 +0.114 C ATOM 10 C LIG 1 1.707 -1.054 -1.505 0.00 0.00 +0.044 C ATOM 11 C LIG 1 2.703 -2.094 -2.037 0.00 0.00 +0.010 C ATOM 12 C LIG 1 3.197 -3.018 -0.928 0.00 0.00 +0.019 C ATOM 13 C LIG 1 2.035 -3.662 -0.172 0.00 0.00 +0.108 C BRANCH 10 14 ATOM 14 C LIG 1 2.363 0.000 -0.595 0.00 0.00 +0.234 C BRANCH 14 15 ATOM 15 O LIG 1 3.373 0.699 -1.340 0.00 0.00 -0.491 OA BRANCH 15 16 ATOM 16 C LIG 1 4.149 1.464 -0.524 0.00 0.00 +0.133 A ATOM 17 C LIG 1 5.471 1.142 -0.287 0.00 0.00 +0.091 A ATOM 18 C LIG 1 6.299 0.014 -0.721 0.00 0.00 +0.258 C ATOM 19 N LIG 1 7.540 0.199 -0.168 0.00 0.00 -0.222 N ATOM 20 C LIG 1 7.595 1.349 0.565 0.00 0.00 +0.255 C ATOM 21 O LIG 1 8.531 1.817 1.182 0.00 0.00 -0.270 OA ATOM 22 O LIG 1 5.940 -0.891 -1.450 0.00 0.00 -0.269 OA ATOM 23 C LIG 1 6.269 1.954 0.500 0.00 0.00 +0.053 A ATOM 24 C LIG 1 5.801 3.118 1.084 0.00 0.00 +0.014 A ATOM 25 C LIG 1 4.471 3.464 0.842 0.00 0.00 +0.004 A ATOM 26 C LIG 1 3.651 2.647 0.037 0.00 0.00 +0.046 A BRANCH 19 27 ATOM 27 C LIG 1 8.648 -0.724 -0.370 0.00 0.00 +0.171 C ATOM 28 C LIG 1 9.130 -1.245 0.984 0.00 0.00 +0.240 C ATOM 29 O LIG 1 8.374 -1.766 1.803 0.00 0.00 -0.273 OA ATOM 30 N LIG 1 10.460 -1.069 1.276 0.00 0.00 -0.255 N ATOM 31 H LIG 1 10.753 -1.418 2.180 0.00 0.00 +0.158 HD ATOM 32 C LIG 1 11.311 -0.147 0.725 0.00 0.00 +0.219 C ATOM 33 O LIG 1 12.394 0.100 1.250 0.00 0.00 -0.275 OA ATOM 34 C LIG 1 10.832 0.582 -0.507 0.00 0.00 +0.098 C ATOM 35 C LIG 1 9.770 -0.198 -1.262 0.00 0.00 +0.041 C ENDBRANCH 19 27 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 6 8 BRANCH 1 36 ATOM 36 N LIG 1 -3.329 -2.381 2.087 0.00 0.00 -0.298 N ATOM 37 H LIG 1 -3.662 -2.332 3.046 0.00 0.00 +0.154 HD BRANCH 36 45 ATOM 38 C LIG 1 -7.262 2.109 0.738 0.00 0.00 +0.186 A ATOM 39 C LIG 1 -6.827 2.329 -0.691 0.00 0.00 +0.294 A ATOM 40 O LIG 1 -7.358 3.228 -1.346 0.00 0.00 -0.264 OA ATOM 41 N LIG 1 -5.842 1.496 -1.216 0.00 0.00 -0.303 N ATOM 42 C LIG 1 -5.176 0.518 -0.419 0.00 0.00 +0.052 A ATOM 43 C LIG 1 -5.580 0.340 0.910 0.00 0.00 +0.004 A ATOM 44 C LIG 1 -4.952 -0.621 1.723 0.00 0.00 +0.033 A ATOM 45 C LIG 1 -3.894 -1.405 1.245 0.00 0.00 +0.033 A ATOM 46 C LIG 1 -3.512 -1.230 -0.085 0.00 0.00 +0.025 A ATOM 47 C LIG 1 -4.134 -0.279 -0.905 0.00 0.00 +0.028 A ATOM 48 C LIG 1 -6.659 1.154 1.464 0.00 0.00 +0.061 A BRANCH 38 49 ATOM 49 O LIG 1 -8.281 2.938 1.173 0.00 0.00 -0.477 OA BRANCH 49 50 ATOM 50 C LIG 1 -8.818 2.761 2.477 0.00 0.00 +0.324 C BRANCH 50 54 ATOM 51 C LIG 1 -11.392 0.175 1.423 0.00 0.00 +0.128 C ATOM 52 N LIG 1 -10.561 1.346 1.529 0.00 0.00 -0.316 N ATOM 53 H LIG 1 -10.351 1.870 0.684 0.00 0.00 +0.148 HD ATOM 54 C LIG 1 -9.711 1.527 2.601 0.00 0.00 +0.250 C ATOM 55 O LIG 1 -9.678 0.791 3.583 0.00 0.00 -0.272 OA ENDBRANCH 50 54 ENDBRANCH 49 50 ENDBRANCH 38 49 BRANCH 41 56 ATOM 56 C LIG 1 -5.455 1.721 -2.609 0.00 0.00 +0.153 C BRANCH 56 57 ATOM 57 C LIG 1 -4.344 2.764 -2.748 0.00 0.00 +0.181 C BRANCH 57 58 ATOM 58 O LIG 1 -3.895 2.788 -4.105 0.00 0.00 -0.381 OA ATOM 59 C LIG 1 -2.926 3.808 -4.316 0.00 0.00 +0.194 C ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 41 56 ENDBRANCH 36 45 ENDBRANCH 1 36 TORSDOF 13