REMARK Name = BDB030800 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.837 3.168 2.628 0.00 0.00 +0.154 C ATOM 2 N LIG 1 -2.535 2.271 1.722 0.00 0.00 -0.293 N ATOM 3 C LIG 1 -1.783 1.662 0.698 0.00 0.00 +0.145 A ATOM 4 C LIG 1 -2.419 0.822 -0.216 0.00 0.00 +0.044 A ATOM 5 C LIG 1 -1.641 0.345 -1.291 0.00 0.00 +0.038 A ATOM 6 C LIG 1 -0.273 0.626 -1.395 0.00 0.00 +0.052 A ATOM 7 C LIG 1 0.248 1.454 -0.410 0.00 0.00 +0.136 A ATOM 8 C LIG 1 -3.859 0.485 -0.057 0.00 0.00 +0.086 A ATOM 9 N LIG 1 -4.362 -0.561 -0.855 0.00 0.00 -0.337 N ATOM 10 H LIG 1 -3.624 -1.206 -1.125 0.00 0.00 +0.146 HD ATOM 11 C LIG 1 -5.575 -1.327 -0.541 0.00 0.00 +0.077 C ATOM 12 C LIG 1 -6.830 -0.467 -0.666 0.00 0.00 +0.063 C ATOM 13 C LIG 1 -6.672 0.968 -0.188 0.00 0.00 +0.231 C ATOM 14 O LIG 1 -5.948 1.058 1.033 0.00 0.00 -0.485 OA ATOM 15 C LIG 1 -4.574 1.184 0.857 0.00 0.00 +0.207 A ATOM 16 N LIG 1 -0.465 1.967 0.623 0.00 0.00 -0.235 NA ATOM 17 C LIG 1 -3.904 2.140 1.807 0.00 0.00 +0.296 A ATOM 18 O LIG 1 -4.586 2.757 2.627 0.00 0.00 -0.264 OA ENDROOT BRANCH 11 19 ATOM 19 C LIG 1 -5.376 -2.102 0.745 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -6.165 -1.896 2.018 0.00 0.00 +0.005 C ATOM 21 C LIG 1 -6.401 -3.123 1.186 0.00 0.00 +0.005 C ENDBRANCH 11 19 BRANCH 6 22 ATOM 22 N LIG 1 0.453 0.152 -2.502 0.00 0.00 -0.297 N ATOM 23 H LIG 1 -0.055 -0.526 -3.062 0.00 0.00 +0.154 HD BRANCH 22 24 ATOM 24 C LIG 1 1.851 -0.059 -2.628 0.00 0.00 +0.147 A ATOM 25 C LIG 1 2.374 -0.414 -3.862 0.00 0.00 +0.099 A ATOM 26 CL LIG 1 1.407 -0.673 -5.259 0.00 0.00 -0.078 Cl ATOM 27 C LIG 1 3.736 -0.569 -3.915 0.00 0.00 +0.137 A ATOM 28 N LIG 1 4.548 -0.401 -2.853 0.00 0.00 -0.221 NA ATOM 29 C LIG 1 3.978 -0.064 -1.685 0.00 0.00 +0.220 A ATOM 30 N LIG 1 2.654 0.124 -1.561 0.00 0.00 -0.198 NA BRANCH 29 31 ATOM 31 N LIG 1 4.795 0.148 -0.581 0.00 0.00 -0.289 N ATOM 32 C LIG 1 6.104 -0.522 -0.606 0.00 0.00 +0.105 C ATOM 33 C LIG 1 6.971 0.035 0.555 0.00 0.00 +0.056 C ATOM 34 C LIG 1 6.340 1.254 1.232 0.00 0.00 +0.118 C ATOM 35 C LIG 1 4.886 1.016 1.667 0.00 0.00 +0.056 C ATOM 36 C LIG 1 5.890 -2.051 -0.441 0.00 0.00 +0.182 C ATOM 37 O LIG 1 4.700 -2.403 0.292 0.00 0.00 -0.376 OA ATOM 38 C LIG 1 4.327 -1.440 1.286 0.00 0.00 +0.182 C ATOM 39 C LIG 1 4.167 0.015 0.742 0.00 0.00 +0.105 C BRANCH 34 40 ATOM 40 O LIG 1 7.127 1.647 2.356 0.00 0.00 -0.392 OA ATOM 41 H LIG 1 7.119 0.925 3.006 0.00 0.00 +0.210 HD ENDBRANCH 34 40 ENDBRANCH 29 31 ENDBRANCH 22 24 ENDBRANCH 6 22 TORSDOF 5