REMARK Name = BDB005879 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.240 0.187 -0.478 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -0.431 1.389 -0.633 0.00 0.00 +0.098 A ATOM 3 C LIG 1 -0.127 1.774 -1.940 0.00 0.00 +0.109 A ATOM 4 C LIG 1 -0.713 2.917 -2.508 0.00 0.00 +0.074 A ATOM 5 C LIG 1 -1.582 3.611 -1.676 0.00 0.00 +0.126 A ATOM 6 N LIG 1 -1.852 3.255 -0.382 0.00 0.00 -0.240 NA ATOM 7 BR LIG 1 -0.259 3.382 -4.282 0.00 0.00 -0.046 Br ATOM 8 N LIG 1 0.784 0.906 -2.495 0.00 0.00 -0.213 NA ATOM 9 C LIG 1 -1.271 2.160 0.170 0.00 0.00 +0.099 A ATOM 10 C LIG 1 1.076 0.030 -1.565 0.00 0.00 +0.200 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -2.318 4.836 -2.072 0.00 0.00 +0.202 A ATOM 12 N LIG 1 -3.080 5.444 -1.149 0.00 0.00 -0.270 N ATOM 13 H LIG 1 -3.210 5.157 -0.193 0.00 0.00 +0.174 HD ATOM 14 C LIG 1 -3.638 6.512 -1.733 0.00 0.00 +0.440 A ATOM 15 O LIG 1 -4.394 7.309 -1.203 0.00 0.00 -0.221 OA ATOM 16 O LIG 1 -3.212 6.558 -3.037 0.00 0.00 -0.295 OA ATOM 17 N LIG 1 -2.343 5.432 -3.217 0.00 0.00 -0.053 NA ENDBRANCH 5 11 BRANCH 9 18 ATOM 18 C LIG 1 -1.537 1.940 1.581 0.00 0.00 +0.022 A ATOM 19 C LIG 1 -0.527 2.048 2.547 0.00 0.00 +0.033 A ATOM 20 C LIG 1 -0.823 1.837 3.890 0.00 0.00 +0.060 A ATOM 21 CL LIG 1 0.410 1.939 5.078 0.00 0.00 -0.082 Cl ATOM 22 C LIG 1 -2.129 1.536 4.239 0.00 0.00 +0.130 A ATOM 23 N LIG 1 -3.140 1.439 3.343 0.00 0.00 -0.261 NA ATOM 24 C LIG 1 -2.822 1.656 2.043 0.00 0.00 +0.120 A ENDBRANCH 9 18 BRANCH 10 25 ATOM 25 N LIG 1 1.999 -0.964 -1.653 0.00 0.00 -0.289 N ATOM 26 C LIG 1 3.213 -0.974 -0.769 0.00 0.00 +0.132 C ATOM 27 C LIG 1 4.512 -1.108 -1.611 0.00 0.00 +0.187 C ATOM 28 O LIG 1 4.537 -2.289 -2.429 0.00 0.00 -0.376 OA ATOM 29 C LIG 1 3.261 -2.600 -3.007 0.00 0.00 +0.179 C ATOM 30 C LIG 1 2.285 -1.417 -3.034 0.00 0.00 +0.136 C BRANCH 26 31 ATOM 31 C LIG 1 3.338 0.191 0.210 0.00 0.00 -0.025 A ATOM 32 C LIG 1 3.316 -0.052 1.594 0.00 0.00 +0.005 A ATOM 33 C LIG 1 3.438 0.999 2.505 0.00 0.00 +0.000 A ATOM 34 C LIG 1 3.587 2.306 2.048 0.00 0.00 +0.000 A ATOM 35 C LIG 1 3.616 2.564 0.680 0.00 0.00 +0.000 A ATOM 36 C LIG 1 3.498 1.515 -0.233 0.00 0.00 +0.005 A ENDBRANCH 26 31 ENDBRANCH 10 25 BRANCH 1 37 ATOM 37 C LIG 1 0.023 -0.809 0.558 0.00 0.00 +0.128 C BRANCH 37 42 ATOM 38 C LIG 1 -3.097 -5.344 0.087 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -1.977 -4.498 0.695 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -2.570 -3.424 1.623 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -1.605 -2.260 1.807 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -1.344 -1.521 0.478 0.00 0.00 +0.009 C ATOM 43 C LIG 1 -1.454 -2.464 -0.739 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -1.069 -3.900 -0.395 0.00 0.00 +0.003 C ENDBRANCH 37 42 ENDBRANCH 1 37 TORSDOF 6