REMARK Name = BDB033319 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.819 -2.798 0.054 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -3.881 -3.010 1.070 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -4.069 -3.997 1.974 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -5.172 -4.743 1.799 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -6.074 -4.602 0.808 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -5.897 -3.605 -0.085 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.720 -2.208 1.194 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -1.634 -2.513 2.089 0.00 0.00 +0.115 C ATOM 9 C LIG 1 -0.745 -1.612 1.197 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -0.688 -0.131 1.610 0.00 0.00 +0.025 C ATOM 11 C LIG 1 0.687 0.191 2.190 0.00 0.00 +0.085 C ATOM 12 N LIG 1 1.741 0.039 1.172 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 1.553 -1.145 0.317 0.00 0.00 +0.085 C ATOM 14 C LIG 1 0.641 -2.206 0.930 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -1.814 -1.909 0.115 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 3.078 0.115 1.787 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 4.111 0.922 0.963 0.00 0.00 +0.132 C ATOM 18 O LIG 1 5.288 1.133 1.770 0.00 0.00 -0.374 OA ATOM 19 C LIG 1 6.361 0.238 1.465 0.00 0.00 +0.180 C ATOM 20 C LIG 1 6.913 0.553 0.061 0.00 0.00 +0.103 C ATOM 21 C LIG 1 5.774 0.868 -0.924 0.00 0.00 +0.025 C ATOM 22 C LIG 1 4.444 0.324 -0.413 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 N LIG 1 7.792 1.755 0.118 0.00 0.00 -0.174 NA ATOM 24 H LIG 1 7.399 2.478 0.728 0.00 0.00 +0.149 HD BRANCH 23 25 ATOM 25 S LIG 1 9.396 1.516 0.548 0.00 0.00 +0.097 S ATOM 26 O LIG 1 9.505 0.245 1.224 0.00 0.00 -0.141 OA ATOM 27 O LIG 1 9.832 2.752 1.153 0.00 0.00 -0.141 OA BRANCH 25 28 ATOM 28 N LIG 1 10.097 1.390 -0.948 0.00 0.00 -0.167 NA ATOM 29 C LIG 1 9.876 0.388 -2.014 0.00 0.00 +0.112 C ATOM 30 C LIG 1 10.520 1.356 -3.024 0.00 0.00 +0.034 C ATOM 31 C LIG 1 10.218 2.449 -1.980 0.00 0.00 +0.112 C ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 32 ATOM 32 O LIG 1 -4.627 -1.745 -0.834 0.00 0.00 -0.434 OA BRANCH 32 34 ATOM 33 C LIG 1 -6.679 -0.496 -1.138 0.00 0.00 +0.082 A ATOM 34 C LIG 1 -5.711 -1.397 -1.601 0.00 0.00 +0.143 A ATOM 35 C LIG 1 -5.794 -1.910 -2.900 0.00 0.00 +0.050 A ATOM 36 C LIG 1 -6.883 -1.572 -3.705 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -7.873 -0.727 -3.209 0.00 0.00 +0.124 A ATOM 38 F LIG 1 -8.922 -0.421 -3.983 0.00 0.00 -0.205 F ATOM 39 C LIG 1 -7.790 -0.193 -1.929 0.00 0.00 +0.055 A BRANCH 33 41 ATOM 40 N LIG 1 -5.890 1.161 0.559 0.00 0.00 -0.286 N ATOM 41 C LIG 1 -6.639 0.028 0.232 0.00 0.00 +0.251 C ATOM 42 O LIG 1 -7.308 -0.582 1.064 0.00 0.00 -0.270 OA BRANCH 40 44 ATOM 43 C LIG 1 -3.975 1.537 -1.025 0.00 0.00 +0.028 C ATOM 44 C LIG 1 -5.218 2.114 -0.357 0.00 0.00 +0.070 C ATOM 45 C LIG 1 -6.155 2.772 -1.368 0.00 0.00 +0.028 C ENDBRANCH 40 44 BRANCH 40 46 ATOM 46 C LIG 1 -5.994 1.586 1.976 0.00 0.00 +0.221 C BRANCH 46 47 ATOM 47 C LIG 1 -7.121 2.580 2.271 0.00 0.00 +0.405 C ATOM 48 F LIG 1 -8.326 2.155 1.836 0.00 0.00 -0.169 F ATOM 49 F LIG 1 -7.220 2.812 3.602 0.00 0.00 -0.169 F ATOM 50 F LIG 1 -6.873 3.773 1.678 0.00 0.00 -0.169 F ENDBRANCH 46 47 ENDBRANCH 40 46 ENDBRANCH 33 41 ENDBRANCH 32 34 ENDBRANCH 1 32 TORSDOF 12