REMARK Name = BDB064394 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.371 -3.260 0.757 0.00 0.00 +0.119 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 3.404 -1.929 0.276 0.00 0.00 +0.216 C ATOM 3 N LIG 1 2.620 -3.039 0.054 0.00 0.00 -0.314 N ATOM 4 H LIG 1 2.939 -3.747 -0.595 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 3.111 -1.032 1.062 0.00 0.00 -0.276 OA BRANCH 2 6 ATOM 6 C LIG 1 4.645 -1.880 -0.591 0.00 0.00 +0.130 C BRANCH 6 14 ATOM 7 C LIG 1 9.389 2.970 3.272 0.00 0.00 +0.052 C ATOM 8 C LIG 1 8.864 1.779 2.536 0.00 0.00 -0.008 A ATOM 9 C LIG 1 8.575 1.661 1.183 0.00 0.00 -0.029 A ATOM 10 C LIG 1 8.719 2.791 0.206 0.00 0.00 +0.045 C ATOM 11 C LIG 1 8.118 0.319 0.848 0.00 0.00 +0.035 A ATOM 12 C LIG 1 7.877 -0.207 -0.507 0.00 0.00 +0.076 C ATOM 13 N LIG 1 6.847 -0.911 -0.831 0.00 0.00 -0.271 NA ATOM 14 C LIG 1 5.804 -1.215 0.156 0.00 0.00 +0.183 C ATOM 15 C LIG 1 6.360 -2.115 1.217 0.00 0.00 +0.163 A ATOM 16 N LIG 1 7.330 -1.675 2.102 0.00 0.00 -0.275 N ATOM 17 C LIG 1 7.436 -2.714 3.019 0.00 0.00 +0.135 A ATOM 18 C LIG 1 8.348 -2.775 4.185 0.00 0.00 +0.088 C ATOM 19 N LIG 1 6.648 -3.707 2.654 0.00 0.00 -0.134 NA ATOM 20 N LIG 1 5.983 -3.337 1.523 0.00 0.00 -0.132 NA ATOM 21 C LIG 1 7.953 -0.426 2.006 0.00 0.00 +0.097 A ATOM 22 S LIG 1 8.531 0.343 3.390 0.00 0.00 -0.075 S BRANCH 12 23 ATOM 23 C LIG 1 8.905 0.044 -1.563 0.00 0.00 +0.001 A ATOM 24 C LIG 1 10.273 0.084 -1.258 0.00 0.00 +0.011 A ATOM 25 C LIG 1 11.212 0.297 -2.273 0.00 0.00 +0.020 A ATOM 26 C LIG 1 10.786 0.459 -3.591 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 11.940 0.731 -4.836 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 9.429 0.404 -3.906 0.00 0.00 +0.020 A ATOM 29 C LIG 1 8.489 0.191 -2.894 0.00 0.00 +0.011 A ENDBRANCH 12 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 30 ATOM 30 C LIG 1 0.139 -3.201 -0.168 0.00 0.00 +0.103 C BRANCH 30 31 ATOM 31 N LIG 1 0.071 -1.985 -0.997 0.00 0.00 -0.300 NA ATOM 32 C LIG 1 -1.200 -1.920 -1.729 0.00 0.00 +0.092 C ATOM 33 C LIG 1 -1.688 -0.755 -0.825 0.00 0.00 -0.004 C ATOM 34 C LIG 1 -1.949 0.576 -1.554 0.00 0.00 +0.010 C ATOM 35 C LIG 1 -3.445 0.788 -1.762 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -4.161 0.939 -0.402 0.00 0.00 +0.019 C ATOM 37 C LIG 1 -3.535 0.048 0.695 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -2.834 -1.176 0.115 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -0.272 -0.806 -0.190 0.00 0.00 +0.092 C BRANCH 36 40 ATOM 40 C LIG 1 -5.669 0.749 -0.496 0.00 0.00 -0.044 A ATOM 41 C LIG 1 -6.519 1.739 0.039 0.00 0.00 +0.009 A ATOM 42 C LIG 1 -7.889 1.549 -0.019 0.00 0.00 -0.018 A ATOM 43 C LIG 1 -8.996 2.426 0.461 0.00 0.00 +0.144 C ATOM 44 N LIG 1 -10.182 1.626 0.184 0.00 0.00 -0.282 N ATOM 45 C LIG 1 -9.877 0.474 -0.520 0.00 0.00 +0.248 C ATOM 46 O LIG 1 -10.637 -0.334 -1.014 0.00 0.00 -0.270 OA ATOM 47 C LIG 1 -8.415 0.401 -0.602 0.00 0.00 +0.042 A ATOM 48 C LIG 1 -7.621 -0.592 -1.139 0.00 0.00 +0.013 A ATOM 49 C LIG 1 -6.237 -0.413 -1.075 0.00 0.00 +0.004 A BRANCH 44 50 ATOM 50 C LIG 1 -11.521 2.163 0.401 0.00 0.00 +0.163 C ATOM 51 C LIG 1 -12.127 2.634 -0.921 0.00 0.00 +0.240 C ATOM 52 O LIG 1 -11.639 3.559 -1.573 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 -13.225 1.956 -1.385 0.00 0.00 -0.255 N ATOM 54 H LIG 1 -13.621 2.298 -2.248 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 -13.877 0.894 -0.814 0.00 0.00 +0.219 C ATOM 56 O LIG 1 -14.919 0.464 -1.303 0.00 0.00 -0.275 OA ATOM 57 C LIG 1 -13.259 0.282 0.415 0.00 0.00 +0.098 C ATOM 58 C LIG 1 -12.458 1.284 1.226 0.00 0.00 +0.041 C ENDBRANCH 44 50 ENDBRANCH 36 40 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 8