REMARK Name = BDB038151 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.165 0.468 1.850 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -0.664 0.371 0.479 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.451 0.651 -0.559 0.00 0.00 +0.103 C ATOM 4 N LIG 1 1.645 -0.158 -0.328 0.00 0.00 -0.298 NA ATOM 5 C LIG 1 2.099 -0.173 1.069 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.262 0.679 2.057 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -3.255 0.842 3.614 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -2.828 1.307 4.850 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -3.896 1.638 6.156 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -1.474 1.474 4.999 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -0.579 1.209 4.028 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -1.054 0.768 2.853 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -2.369 0.593 2.626 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -4.649 0.661 3.396 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -5.080 0.304 4.244 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -9.449 -1.625 0.378 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -8.944 -1.389 -1.024 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -9.722 -1.593 -1.959 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -7.625 -0.954 -1.197 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -6.843 -0.521 -0.070 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -7.357 -0.692 1.222 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -6.613 -0.300 2.352 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -5.336 0.262 2.232 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -4.860 0.487 0.944 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -5.593 0.098 -0.188 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -8.676 -1.282 1.419 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -7.096 -0.832 -2.574 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -7.272 -2.106 -3.414 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -7.670 0.391 -3.293 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -10.717 -2.174 0.459 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -11.375 -2.237 1.715 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -12.779 1.299 1.507 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -12.229 -0.002 1.232 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -12.158 -0.319 0.269 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -11.872 -0.884 2.229 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -11.966 -0.636 3.429 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 C LIG 1 2.688 -0.104 -1.353 0.00 0.00 +0.107 C BRANCH 37 38 ATOM 38 C LIG 1 3.690 1.081 -1.375 0.00 0.00 +0.087 C ATOM 39 N LIG 1 4.631 0.956 -2.529 0.00 0.00 -0.326 N ATOM 40 C LIG 1 4.868 2.294 -3.107 0.00 0.00 +0.105 C ATOM 41 C LIG 1 4.194 3.270 -2.152 0.00 0.00 +0.021 C ATOM 42 C LIG 1 3.043 2.451 -1.598 0.00 0.00 +0.025 C BRANCH 39 43 ATOM 43 C LIG 1 5.786 0.213 -2.244 0.00 0.00 +0.031 A ATOM 44 C LIG 1 6.827 0.696 -1.437 0.00 0.00 +0.037 A ATOM 45 C LIG 1 7.911 -0.134 -1.219 0.00 0.00 +0.051 A ATOM 46 C LIG 1 9.124 0.088 -0.437 0.00 0.00 +0.255 C ATOM 47 N LIG 1 9.860 -1.062 -0.517 0.00 0.00 -0.222 N ATOM 48 C LIG 1 9.259 -1.984 -1.334 0.00 0.00 +0.254 C ATOM 49 O LIG 1 9.655 -3.087 -1.658 0.00 0.00 -0.270 OA ATOM 50 O LIG 1 9.381 1.127 0.141 0.00 0.00 -0.270 OA ATOM 51 C LIG 1 7.993 -1.399 -1.767 0.00 0.00 +0.050 A ATOM 52 C LIG 1 6.993 -1.911 -2.566 0.00 0.00 +0.015 A ATOM 53 C LIG 1 5.884 -1.089 -2.797 0.00 0.00 +0.024 A BRANCH 47 54 ATOM 54 C LIG 1 11.207 -1.235 0.004 0.00 0.00 +0.171 C ATOM 55 C LIG 1 12.199 -0.477 -0.884 0.00 0.00 +0.240 C ATOM 56 O LIG 1 11.966 -0.139 -2.043 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 13.431 -0.233 -0.319 0.00 0.00 -0.255 N ATOM 58 H LIG 1 14.100 0.248 -0.905 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 13.811 -0.420 0.987 0.00 0.00 +0.219 C ATOM 60 O LIG 1 14.931 -0.099 1.373 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 12.807 -1.092 1.897 0.00 0.00 +0.098 C ATOM 62 C LIG 1 11.379 -0.803 1.457 0.00 0.00 +0.041 C ENDBRANCH 47 54 ENDBRANCH 39 43 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11