REMARK Name = BDB004154 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.644 -0.113 2.546 0.00 0.00 +0.215 C ATOM 2 N LIG 1 -2.661 -0.547 1.684 0.00 0.00 -0.315 N ATOM 3 H LIG 1 -2.901 -0.735 0.719 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -3.416 0.380 3.646 0.00 0.00 -0.276 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -5.057 -0.321 2.045 0.00 0.00 +0.130 C BRANCH 5 13 ATOM 6 C LIG 1 -7.880 -3.915 -2.068 0.00 0.00 +0.052 C ATOM 7 C LIG 1 -7.540 -2.582 -1.481 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -8.047 -1.988 -0.333 0.00 0.00 -0.029 A ATOM 9 C LIG 1 -9.048 -2.656 0.568 0.00 0.00 +0.045 C ATOM 10 C LIG 1 -7.487 -0.656 -0.125 0.00 0.00 +0.035 A ATOM 11 C LIG 1 -7.910 0.311 0.895 0.00 0.00 +0.076 C ATOM 12 N LIG 1 -7.098 1.011 1.600 0.00 0.00 -0.271 NA ATOM 13 C LIG 1 -5.637 0.980 1.491 0.00 0.00 +0.183 C ATOM 14 C LIG 1 -5.169 1.314 0.111 0.00 0.00 +0.163 A ATOM 15 N LIG 1 -5.577 0.649 -1.037 0.00 0.00 -0.275 N ATOM 16 C LIG 1 -4.823 1.238 -2.048 0.00 0.00 +0.135 A ATOM 17 C LIG 1 -4.933 0.972 -3.502 0.00 0.00 +0.088 C ATOM 18 N LIG 1 -4.028 2.153 -1.532 0.00 0.00 -0.134 NA ATOM 19 N LIG 1 -4.246 2.204 -0.189 0.00 0.00 -0.132 NA ATOM 20 C LIG 1 -6.489 -0.412 -1.052 0.00 0.00 +0.097 A ATOM 21 S LIG 1 -6.364 -1.608 -2.238 0.00 0.00 -0.075 S BRANCH 11 22 ATOM 22 C LIG 1 -9.373 0.525 1.108 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -10.271 0.516 0.031 0.00 0.00 +0.011 A ATOM 24 C LIG 1 -11.633 0.740 0.256 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -12.093 0.982 1.550 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -13.770 1.257 1.822 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -11.204 1.010 2.624 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -9.842 0.789 2.403 0.00 0.00 +0.011 A ENDBRANCH 11 22 ENDBRANCH 5 13 ENDBRANCH 1 5 BRANCH 2 29 ATOM 29 C LIG 1 -1.254 -0.414 2.008 0.00 0.00 +0.104 C BRANCH 29 30 ATOM 30 C LIG 1 -0.666 0.927 1.571 0.00 0.00 +0.019 C BRANCH 30 31 ATOM 31 C LIG 1 -0.692 1.177 0.059 0.00 0.00 +0.002 C BRANCH 31 32 ATOM 32 C LIG 1 0.032 0.140 -0.803 0.00 0.00 +0.000 C BRANCH 32 33 ATOM 33 C LIG 1 1.515 -0.070 -0.484 0.00 0.00 +0.005 C BRANCH 33 34 ATOM 34 C LIG 1 2.359 1.194 -0.674 0.00 0.00 +0.035 C BRANCH 34 35 ATOM 35 C LIG 1 3.833 0.908 -0.517 0.00 0.00 -0.047 A ATOM 36 C LIG 1 4.471 1.099 0.713 0.00 0.00 +0.004 A ATOM 37 C LIG 1 5.835 0.821 0.854 0.00 0.00 +0.010 A ATOM 38 C LIG 1 6.589 0.340 -0.226 0.00 0.00 +0.004 A ATOM 39 C LIG 1 5.943 0.144 -1.455 0.00 0.00 +0.010 A ATOM 40 C LIG 1 4.579 0.424 -1.597 0.00 0.00 +0.004 A BRANCH 38 41 ATOM 41 C LIG 1 8.004 0.059 -0.047 0.00 0.00 +0.113 A ATOM 42 N LIG 1 8.706 0.361 1.093 0.00 0.00 -0.129 NA ATOM 43 N LIG 1 9.961 -0.032 0.930 0.00 0.00 -0.064 NA ATOM 44 N LIG 1 10.061 -0.570 -0.295 0.00 0.00 -0.239 N ATOM 45 C LIG 1 8.860 -0.538 -0.948 0.00 0.00 +0.139 A BRANCH 44 46 ATOM 46 C LIG 1 11.320 -1.081 -0.806 0.00 0.00 +0.195 C ATOM 47 C LIG 1 12.230 -1.642 0.274 0.00 0.00 +0.244 C ATOM 48 O LIG 1 12.290 -2.861 0.470 0.00 0.00 -0.273 OA ATOM 49 N LIG 1 13.064 -0.831 1.008 0.00 0.00 -0.255 N ATOM 50 H LIG 1 13.717 -1.431 1.499 0.00 0.00 +0.158 HD ATOM 51 C LIG 1 13.696 0.301 0.557 0.00 0.00 +0.219 C ATOM 52 O LIG 1 14.921 0.374 0.540 0.00 0.00 -0.275 OA ATOM 53 C LIG 1 12.811 1.428 0.089 0.00 0.00 +0.096 C ATOM 54 C LIG 1 12.296 1.270 -1.331 0.00 0.00 +0.012 C ATOM 55 C LIG 1 12.036 -0.159 -1.797 0.00 0.00 +0.037 C ENDBRANCH 44 46 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 12