REMARK Name = BDB038198 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.083 -0.836 2.781 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -1.447 -0.835 1.371 0.00 0.00 +0.110 C ATOM 3 C LIG 1 -0.232 -0.459 0.524 0.00 0.00 +0.050 C ATOM 4 C LIG 1 1.077 -1.060 1.043 0.00 0.00 +0.122 C ATOM 5 C LIG 1 0.836 -2.199 2.024 0.00 0.00 +0.050 C ATOM 6 C LIG 1 -0.000 -1.721 3.209 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.369 -0.277 4.135 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -4.141 -0.376 5.499 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -5.371 -0.164 6.681 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -2.849 -0.648 5.877 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -1.836 -0.817 5.006 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.119 -0.700 3.698 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.359 -0.438 3.254 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -5.692 -0.051 3.673 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.164 0.611 4.280 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -9.980 1.109 -0.521 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.354 0.361 -1.673 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -10.014 0.228 -2.705 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.055 -0.138 -1.520 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -7.418 -0.141 -0.231 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -8.042 0.516 0.838 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -7.446 0.544 2.115 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -6.213 -0.069 2.365 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -5.627 -0.766 1.311 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -6.210 -0.796 0.034 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -9.329 1.173 0.649 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -7.400 -0.771 -2.687 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -7.399 0.114 -3.943 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -7.981 -2.155 -2.983 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -11.215 1.669 -0.792 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -11.970 2.248 0.257 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -13.558 -0.161 -0.503 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -13.317 0.231 0.866 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -13.583 -0.410 1.605 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -12.529 1.264 1.291 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -12.311 1.405 2.496 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 O LIG 1 1.810 -1.551 -0.084 0.00 0.00 -0.373 OA BRANCH 37 38 ATOM 38 C LIG 1 3.231 -1.301 -0.100 0.00 0.00 +0.120 C ATOM 39 C LIG 1 3.673 0.178 -0.296 0.00 0.00 +0.041 C ATOM 40 C LIG 1 4.651 -0.328 -1.327 0.00 0.00 +0.007 C ATOM 41 C LIG 1 6.120 -0.311 -1.006 0.00 0.00 +0.113 C ATOM 42 N LIG 1 6.188 0.830 -1.884 0.00 0.00 -0.327 N ATOM 43 C LIG 1 4.938 0.516 -2.532 0.00 0.00 +0.113 C ATOM 44 C LIG 1 3.934 -1.640 -1.448 0.00 0.00 +0.041 C BRANCH 42 45 ATOM 45 C LIG 1 7.326 1.444 -2.451 0.00 0.00 +0.066 A ATOM 46 C LIG 1 8.626 1.202 -1.971 0.00 0.00 +0.156 A ATOM 47 F LIG 1 8.798 0.327 -0.963 0.00 0.00 -0.203 F ATOM 48 C LIG 1 9.739 1.846 -2.522 0.00 0.00 +0.074 A ATOM 49 C LIG 1 9.554 2.763 -3.565 0.00 0.00 +0.016 A ATOM 50 C LIG 1 8.275 3.016 -4.056 0.00 0.00 +0.003 A ATOM 51 C LIG 1 7.173 2.361 -3.502 0.00 0.00 +0.026 A BRANCH 48 52 ATOM 52 C LIG 1 11.124 1.608 -2.037 0.00 0.00 +0.247 C ATOM 53 N LIG 1 11.352 0.469 -1.297 0.00 0.00 -0.300 N ATOM 54 H LIG 1 10.603 -0.216 -1.224 0.00 0.00 +0.150 HD ATOM 55 O LIG 1 12.018 2.399 -2.317 0.00 0.00 -0.270 OA BRANCH 53 56 ATOM 56 C LIG 1 12.702 0.060 -0.933 0.00 0.00 +0.160 C ATOM 57 C LIG 1 12.675 -1.430 -0.571 0.00 0.00 +0.240 C ATOM 58 O LIG 1 12.355 -2.302 -1.379 0.00 0.00 -0.273 OA ATOM 59 N LIG 1 12.879 -1.754 0.748 0.00 0.00 -0.255 N ATOM 60 H LIG 1 12.802 -2.740 0.964 0.00 0.00 +0.158 HD ATOM 61 C LIG 1 12.678 -0.919 1.817 0.00 0.00 +0.219 C ATOM 62 O LIG 1 12.495 -1.373 2.943 0.00 0.00 -0.275 OA ATOM 63 C LIG 1 12.603 0.559 1.521 0.00 0.00 +0.098 C ATOM 64 C LIG 1 13.291 0.891 0.206 0.00 0.00 +0.041 C ENDBRANCH 53 56 ENDBRANCH 48 52 ENDBRANCH 42 45 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 12