REMARK Name = BDB036130 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.731 -1.875 -0.001 0.00 0.00 -0.302 NA ATOM 2 C LIG 1 1.442 -0.618 -0.715 0.00 0.00 +0.085 C ATOM 3 C LIG 1 -0.015 -0.191 -0.546 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.942 -1.236 -1.188 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -1.570 -0.827 -2.538 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -2.677 -0.256 -1.786 0.00 0.00 -0.310 N ATOM 7 C LIG 1 -2.404 -1.169 -0.690 0.00 0.00 +0.115 C ATOM 8 C LIG 1 -0.323 -2.639 -1.210 0.00 0.00 +0.025 C ATOM 9 C LIG 1 0.596 -2.815 -0.004 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.973 -0.230 -2.373 0.00 0.00 +0.187 A ATOM 11 C LIG 1 -4.689 0.967 -2.489 0.00 0.00 +0.280 A ATOM 12 N LIG 1 -5.874 0.989 -3.138 0.00 0.00 -0.106 NA ATOM 13 N LIG 1 -6.379 -0.169 -3.632 0.00 0.00 -0.134 NA ATOM 14 C LIG 1 -5.668 -1.298 -3.471 0.00 0.00 +0.247 A ATOM 15 N LIG 1 -4.478 -1.392 -2.857 0.00 0.00 -0.214 NA BRANCH 11 16 ATOM 16 O LIG 1 -4.218 2.203 -2.110 0.00 0.00 -0.434 OA BRANCH 16 17 ATOM 17 C LIG 1 -3.834 2.362 -0.800 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -4.701 2.272 0.298 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -4.229 2.551 1.589 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -2.894 2.883 1.772 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -2.443 3.134 3.008 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -2.024 2.982 0.693 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -2.500 2.742 -0.596 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -6.150 2.054 0.136 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -6.743 0.899 0.674 0.00 0.00 -0.292 N ATOM 26 O LIG 1 -6.765 2.959 -0.421 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -5.974 -0.238 1.235 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -6.281 -1.563 0.530 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -6.182 -0.367 2.746 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -8.221 0.792 0.645 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -8.778 0.684 -0.776 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -8.906 1.910 1.437 0.00 0.00 +0.028 C ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 33 ATOM 33 C LIG 1 2.968 -2.517 -0.477 0.00 0.00 +0.088 C BRANCH 33 41 ATOM 34 C LIG 1 8.391 1.174 0.944 0.00 0.00 +0.081 C ATOM 35 C LIG 1 7.698 1.514 -0.360 0.00 0.00 +0.139 C ATOM 36 O LIG 1 7.782 2.587 -0.944 0.00 0.00 -0.297 OA ATOM 37 C LIG 1 6.863 0.367 -0.881 0.00 0.00 +0.081 C ATOM 38 C LIG 1 6.875 -0.636 0.293 0.00 0.00 -0.022 C ATOM 39 C LIG 1 5.725 -0.346 1.297 0.00 0.00 +0.007 C ATOM 40 C LIG 1 4.507 -1.269 1.149 0.00 0.00 +0.005 C ATOM 41 C LIG 1 4.249 -1.664 -0.309 0.00 0.00 +0.003 C ATOM 42 C LIG 1 5.464 -2.417 -0.889 0.00 0.00 +0.005 C ATOM 43 C LIG 1 6.791 -2.088 -0.199 0.00 0.00 +0.007 C ATOM 44 C LIG 1 8.250 -0.353 0.935 0.00 0.00 +0.020 C BRANCH 34 45 ATOM 45 C LIG 1 9.848 1.620 0.975 0.00 0.00 +0.170 C BRANCH 45 47 ATOM 46 C LIG 1 10.049 2.970 2.926 0.00 0.00 +0.194 C ATOM 47 O LIG 1 9.973 2.941 1.508 0.00 0.00 -0.382 OA ENDBRANCH 45 47 ENDBRANCH 34 45 ENDBRANCH 33 41 ENDBRANCH 1 33 TORSDOF 10