REMARK Name = BDB062011 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.831 -0.379 -2.857 0.00 0.00 +0.132 C ATOM 2 C LIG 1 0.064 -0.054 -1.648 0.00 0.00 +0.124 C ATOM 3 N LIG 1 1.140 0.152 -2.612 0.00 0.00 -0.296 N ATOM 4 C LIG 1 2.500 0.152 -2.396 0.00 0.00 +0.249 C ATOM 5 O LIG 1 3.306 -0.301 -3.207 0.00 0.00 -0.270 OA ATOM 6 C LIG 1 0.463 -0.630 -3.646 0.00 0.00 +0.124 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 3.009 0.684 -1.114 0.00 0.00 +0.072 A ATOM 8 C LIG 1 2.495 1.840 -0.532 0.00 0.00 +0.135 A ATOM 9 F LIG 1 1.511 2.538 -1.118 0.00 0.00 -0.205 F ATOM 10 C LIG 1 3.011 2.313 0.671 0.00 0.00 +0.039 A ATOM 11 C LIG 1 4.068 1.643 1.290 0.00 0.00 +0.007 A ATOM 12 C LIG 1 4.634 0.504 0.696 0.00 0.00 -0.041 A ATOM 13 C LIG 1 4.085 0.024 -0.503 0.00 0.00 +0.020 A BRANCH 12 14 ATOM 14 C LIG 1 5.792 -0.222 1.345 0.00 0.00 +0.093 C BRANCH 14 15 ATOM 15 C LIG 1 6.927 0.703 1.769 0.00 0.00 +0.074 A ATOM 16 C LIG 1 7.859 1.255 0.751 0.00 0.00 +0.011 A ATOM 17 C LIG 1 8.853 2.120 1.204 0.00 0.00 +0.050 A ATOM 18 C LIG 1 9.765 2.693 0.308 0.00 0.00 +0.014 A ATOM 19 C LIG 1 9.680 2.397 -1.051 0.00 0.00 +0.001 A ATOM 20 C LIG 1 8.690 1.528 -1.510 0.00 0.00 +0.001 A ATOM 21 C LIG 1 8.937 2.429 2.640 0.00 0.00 +0.272 A ATOM 22 O LIG 1 9.792 3.187 3.084 0.00 0.00 -0.266 OA ATOM 23 N LIG 1 8.007 1.819 3.445 0.00 0.00 -0.242 N ATOM 24 H LIG 1 8.053 2.020 4.440 0.00 0.00 +0.192 HD ATOM 25 C LIG 1 7.781 0.956 -0.615 0.00 0.00 +0.010 A ATOM 26 N LIG 1 7.017 0.983 3.037 0.00 0.00 -0.175 NA ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 4 7 BRANCH 1 27 ATOM 27 C LIG 1 -1.820 -1.546 -2.735 0.00 0.00 +0.314 C ATOM 28 O LIG 1 -2.120 -2.318 -3.643 0.00 0.00 -0.250 OA BRANCH 27 29 ATOM 29 O LIG 1 -2.351 -1.627 -1.481 0.00 0.00 -0.460 OA BRANCH 29 30 ATOM 30 C LIG 1 -3.295 -2.690 -1.294 0.00 0.00 +0.267 C BRANCH 30 38 ATOM 31 C LIG 1 -7.874 -0.022 -2.378 0.00 0.00 +0.020 C ATOM 32 C LIG 1 -7.470 0.623 -1.276 0.00 0.00 +0.040 C ATOM 33 C LIG 1 -6.119 0.728 -0.654 0.00 0.00 +0.089 C ATOM 34 C LIG 1 -6.489 1.098 0.776 0.00 0.00 +0.189 C ATOM 35 C LIG 1 -6.575 -0.116 1.701 0.00 0.00 +0.057 C ATOM 36 C LIG 1 -5.285 -0.977 1.677 0.00 0.00 -0.003 C ATOM 37 C LIG 1 -4.859 -1.288 0.232 0.00 0.00 -0.038 C ATOM 38 C LIG 1 -3.999 -2.473 0.034 0.00 0.00 -0.011 C ATOM 39 C LIG 1 -3.813 -3.364 1.029 0.00 0.00 -0.020 C ATOM 40 C LIG 1 -4.451 -3.293 2.381 0.00 0.00 +0.028 C ATOM 41 C LIG 1 -5.599 -2.290 2.430 0.00 0.00 +0.015 C ATOM 42 C LIG 1 -4.147 -0.210 2.389 0.00 0.00 +0.016 C ATOM 43 O LIG 1 -7.773 1.736 0.715 0.00 0.00 -0.457 OA ATOM 44 C LIG 1 -5.263 -0.503 -0.789 0.00 0.00 -0.011 C ATOM 45 C LIG 1 -8.420 1.380 -0.428 0.00 0.00 +0.336 C ATOM 46 O LIG 1 -9.573 1.655 -0.702 0.00 0.00 -0.245 OA ENDBRANCH 30 38 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 1 27 TORSDOF 7