REMARK Name = BDB004168 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.444 2.210 2.084 0.00 0.00 +0.019 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.435 1.664 1.059 0.00 0.00 +0.104 C BRANCH 2 4 ATOM 3 C LIG 1 -3.561 0.445 1.042 0.00 0.00 +0.215 C ATOM 4 N LIG 1 -2.714 1.338 1.659 0.00 0.00 -0.315 N ATOM 5 H LIG 1 -3.127 2.057 2.240 0.00 0.00 +0.149 HD ATOM 6 O LIG 1 -3.231 -0.258 0.091 0.00 0.00 -0.276 OA BRANCH 3 7 ATOM 7 C LIG 1 -4.947 0.341 1.645 0.00 0.00 +0.130 C BRANCH 7 15 ATOM 8 C LIG 1 -8.435 -2.529 -2.563 0.00 0.00 +0.052 C ATOM 9 C LIG 1 -8.060 -1.334 -1.747 0.00 0.00 -0.008 A ATOM 10 C LIG 1 -8.328 -1.082 -0.409 0.00 0.00 -0.029 A ATOM 11 C LIG 1 -9.052 -2.049 0.481 0.00 0.00 +0.045 C ATOM 12 C LIG 1 -7.812 0.220 0.006 0.00 0.00 +0.035 A ATOM 13 C LIG 1 -8.043 0.859 1.310 0.00 0.00 +0.076 C ATOM 14 N LIG 1 -7.133 1.454 1.997 0.00 0.00 -0.271 NA ATOM 15 C LIG 1 -5.751 1.636 1.551 0.00 0.00 +0.183 C ATOM 16 C LIG 1 -5.664 2.353 0.247 0.00 0.00 +0.163 A ATOM 17 N LIG 1 -6.242 1.907 -0.928 0.00 0.00 -0.275 N ATOM 18 C LIG 1 -5.767 2.798 -1.886 0.00 0.00 +0.135 A ATOM 19 C LIG 1 -6.111 2.817 -3.328 0.00 0.00 +0.088 C ATOM 20 N LIG 1 -5.005 3.706 -1.307 0.00 0.00 -0.134 NA ATOM 21 N LIG 1 -4.943 3.431 0.024 0.00 0.00 -0.132 NA ATOM 22 C LIG 1 -7.065 0.780 -1.017 0.00 0.00 +0.097 A ATOM 23 S LIG 1 -7.154 -0.084 -2.464 0.00 0.00 -0.075 S BRANCH 13 24 ATOM 24 C LIG 1 -9.430 0.846 1.868 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -10.549 1.001 1.036 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -11.834 1.008 1.586 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -12.000 0.873 2.964 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 -13.583 0.882 3.639 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 -10.893 0.738 3.801 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -9.607 0.731 3.254 0.00 0.00 +0.011 A ENDBRANCH 13 24 ENDBRANCH 7 15 ENDBRANCH 3 7 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 C LIG 1 -0.068 1.225 3.193 0.00 0.00 +0.002 C BRANCH 31 32 ATOM 32 C LIG 1 0.567 -0.099 2.748 0.00 0.00 +0.000 C BRANCH 32 33 ATOM 33 C LIG 1 1.965 0.035 2.131 0.00 0.00 +0.000 C BRANCH 33 34 ATOM 34 C LIG 1 2.015 0.171 0.606 0.00 0.00 +0.002 C BRANCH 34 35 ATOM 35 C LIG 1 1.599 -1.108 -0.132 0.00 0.00 +0.019 C BRANCH 35 36 ATOM 36 C LIG 1 1.675 -0.968 -1.653 0.00 0.00 +0.104 C BRANCH 36 37 ATOM 37 N LIG 1 3.035 -0.825 -2.123 0.00 0.00 -0.314 N ATOM 38 H LIG 1 3.653 -0.148 -1.685 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 3.428 -1.210 -3.388 0.00 0.00 +0.227 C ATOM 40 O LIG 1 2.705 -1.827 -4.165 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 4.846 -0.768 -3.780 0.00 0.00 +0.180 C BRANCH 41 42 ATOM 42 N LIG 1 5.623 -0.324 -2.598 0.00 0.00 -0.292 NA ATOM 43 C LIG 1 6.203 -1.497 -1.884 0.00 0.00 +0.102 C ATOM 44 C LIG 1 7.513 -0.681 -1.744 0.00 0.00 +0.081 C ATOM 45 C LIG 1 8.861 -1.436 -1.847 0.00 0.00 +0.232 C ATOM 46 O LIG 1 9.184 -2.267 -2.688 0.00 0.00 -0.274 OA ATOM 47 N LIG 1 9.655 -1.026 -0.806 0.00 0.00 -0.230 N ATOM 48 C LIG 1 9.063 -0.070 -0.019 0.00 0.00 +0.224 C ATOM 49 O LIG 1 9.586 0.522 0.912 0.00 0.00 -0.275 OA ATOM 50 C LIG 1 7.648 0.169 -0.485 0.00 0.00 +0.115 C ATOM 51 C LIG 1 7.002 0.050 -3.014 0.00 0.00 +0.102 C BRANCH 47 52 ATOM 52 C LIG 1 11.046 -1.446 -0.666 0.00 0.00 +0.170 C ATOM 53 C LIG 1 11.953 -0.270 -1.037 0.00 0.00 +0.240 C ATOM 54 O LIG 1 11.711 0.490 -1.974 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 13.078 -0.107 -0.274 0.00 0.00 -0.255 N ATOM 56 H LIG 1 13.688 0.643 -0.573 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 13.138 -0.336 1.074 0.00 0.00 +0.219 C ATOM 58 O LIG 1 14.005 0.198 1.761 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 12.047 -1.185 1.678 0.00 0.00 +0.098 C ATOM 60 C LIG 1 11.397 -2.112 0.665 0.00 0.00 +0.041 C ENDBRANCH 47 52 ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 15