REMARK Name = BDB038150 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.857 2.906 -2.266 0.00 0.00 +0.147 A ATOM 2 C LIG 1 2.413 4.057 -2.902 0.00 0.00 +0.099 A ATOM 3 CL LIG 1 3.471 5.234 -3.574 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 1.053 4.212 -2.987 0.00 0.00 +0.137 A ATOM 5 N LIG 1 0.169 3.322 -2.498 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 0.660 2.229 -1.896 0.00 0.00 +0.220 A ATOM 7 N LIG 1 1.980 2.009 -1.766 0.00 0.00 -0.198 NA ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 -0.216 1.286 -1.416 0.00 0.00 -0.295 N ATOM 9 C LIG 1 -1.622 1.634 -1.206 0.00 0.00 +0.139 C ATOM 10 C LIG 1 -2.077 1.151 0.193 0.00 0.00 +0.139 C ATOM 11 O LIG 1 -1.920 -0.270 0.378 0.00 0.00 -0.373 OA ATOM 12 C LIG 1 -0.821 -0.834 -0.356 0.00 0.00 +0.179 C ATOM 13 C LIG 1 0.313 0.160 -0.649 0.00 0.00 +0.136 C BRANCH 10 14 ATOM 14 C LIG 1 -3.545 1.500 0.437 0.00 0.00 +0.074 C BRANCH 14 15 ATOM 15 C LIG 1 -3.999 1.119 1.845 0.00 0.00 +0.231 C BRANCH 15 16 ATOM 16 O LIG 1 -5.353 1.526 2.062 0.00 0.00 -0.492 OA BRANCH 16 17 ATOM 17 C LIG 1 -6.367 0.692 1.680 0.00 0.00 +0.121 A ATOM 18 C LIG 1 -7.647 1.191 1.954 0.00 0.00 +0.059 A ATOM 19 C LIG 1 -8.731 0.415 1.594 0.00 0.00 +0.053 A ATOM 20 C LIG 1 -10.164 0.662 1.735 0.00 0.00 +0.255 C ATOM 21 N LIG 1 -10.804 -0.442 1.239 0.00 0.00 -0.222 N ATOM 22 C LIG 1 -9.915 -1.347 0.727 0.00 0.00 +0.255 C ATOM 23 O LIG 1 -10.133 -2.391 0.141 0.00 0.00 -0.270 OA ATOM 24 O LIG 1 -10.645 1.672 2.213 0.00 0.00 -0.270 OA ATOM 25 C LIG 1 -8.579 -0.813 0.982 0.00 0.00 +0.050 A ATOM 26 C LIG 1 -7.334 -1.332 0.695 0.00 0.00 +0.017 A ATOM 27 C LIG 1 -6.216 -0.564 1.053 0.00 0.00 +0.046 A BRANCH 21 28 ATOM 28 C LIG 1 -12.248 -0.504 1.072 0.00 0.00 +0.171 C ATOM 29 C LIG 1 -12.604 -0.160 -0.378 0.00 0.00 +0.240 C ATOM 30 O LIG 1 -11.872 0.480 -1.131 0.00 0.00 -0.273 OA ATOM 31 N LIG 1 -13.852 -0.563 -0.797 0.00 0.00 -0.255 N ATOM 32 H LIG 1 -14.092 -0.332 -1.752 0.00 0.00 +0.158 HD ATOM 33 C LIG 1 -14.733 -1.389 -0.143 0.00 0.00 +0.219 C ATOM 34 O LIG 1 -15.777 -1.750 -0.677 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 -14.375 -1.772 1.274 0.00 0.00 +0.098 C ATOM 36 C LIG 1 -12.867 -1.843 1.463 0.00 0.00 +0.041 C ENDBRANCH 21 28 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 6 8 BRANCH 1 37 ATOM 37 N LIG 1 4.255 2.700 -2.119 0.00 0.00 -0.298 N ATOM 38 H LIG 1 4.735 2.982 -2.968 0.00 0.00 +0.154 HD BRANCH 37 46 ATOM 39 C LIG 1 9.202 -0.586 -0.693 0.00 0.00 +0.186 A ATOM 40 C LIG 1 8.651 -1.277 0.529 0.00 0.00 +0.294 A ATOM 41 O LIG 1 9.426 -1.958 1.204 0.00 0.00 -0.264 OA ATOM 42 N LIG 1 7.291 -1.124 0.827 0.00 0.00 -0.303 N ATOM 43 C LIG 1 6.486 -0.170 0.114 0.00 0.00 +0.053 A ATOM 44 C LIG 1 7.035 0.494 -0.992 0.00 0.00 +0.004 A ATOM 45 C LIG 1 6.275 1.426 -1.724 0.00 0.00 +0.033 A ATOM 46 C LIG 1 4.950 1.722 -1.384 0.00 0.00 +0.033 A ATOM 47 C LIG 1 4.427 1.097 -0.255 0.00 0.00 +0.025 A ATOM 48 C LIG 1 5.176 0.164 0.479 0.00 0.00 +0.028 A ATOM 49 C LIG 1 8.413 0.238 -1.397 0.00 0.00 +0.061 A BRANCH 42 50 ATOM 50 C LIG 1 6.731 -1.883 1.969 0.00 0.00 +0.085 C ATOM 51 C LIG 1 7.016 -3.391 1.901 0.00 0.00 +0.030 C ATOM 52 C LIG 1 7.173 -1.294 3.309 0.00 0.00 +0.030 C ENDBRANCH 42 50 BRANCH 39 53 ATOM 53 O LIG 1 10.522 -0.875 -0.979 0.00 0.00 -0.477 OA BRANCH 53 54 ATOM 54 C LIG 1 11.146 -0.230 -2.082 0.00 0.00 +0.324 C BRANCH 54 58 ATOM 55 C LIG 1 14.425 -1.872 -1.063 0.00 0.00 +0.128 C ATOM 56 N LIG 1 13.104 -1.303 -1.084 0.00 0.00 -0.316 N ATOM 57 H LIG 1 12.419 -1.614 -0.399 0.00 0.00 +0.148 HD ATOM 58 C LIG 1 12.608 -0.661 -2.198 0.00 0.00 +0.250 C ATOM 59 O LIG 1 13.277 -0.419 -3.200 0.00 0.00 -0.272 OA ENDBRANCH 54 58 ENDBRANCH 53 54 ENDBRANCH 39 53 ENDBRANCH 37 46 ENDBRANCH 1 37 TORSDOF 12