REMARK Name = BDB033239 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.767 -1.801 0.706 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 -0.646 -2.749 0.568 0.00 0.00 +0.085 C ATOM 3 C LIG 1 0.737 -2.094 0.703 0.00 0.00 +0.025 C ATOM 4 C LIG 1 0.642 -0.615 0.323 0.00 0.00 +0.004 C ATOM 5 C LIG 1 0.451 -0.356 -1.197 0.00 0.00 +0.115 C ATOM 6 N LIG 1 1.874 -0.185 -1.268 0.00 0.00 -0.311 N ATOM 7 C LIG 1 1.998 0.103 0.128 0.00 0.00 +0.115 C ATOM 8 C LIG 1 -0.324 0.126 1.256 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.478 -0.781 1.710 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 2.583 0.344 -2.361 0.00 0.00 +0.167 A ATOM 11 C LIG 1 3.873 0.850 -2.230 0.00 0.00 +0.186 A ATOM 12 C LIG 1 4.503 1.242 -3.397 0.00 0.00 +0.162 A ATOM 13 N LIG 1 3.922 1.216 -4.611 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 2.668 0.746 -4.628 0.00 0.00 +0.223 A ATOM 15 N LIG 1 1.975 0.306 -3.569 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 4.522 0.861 -1.028 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 4.970 2.059 -0.510 0.00 0.00 +0.141 A ATOM 18 C LIG 1 5.886 1.978 0.553 0.00 0.00 +0.082 A ATOM 19 C LIG 1 6.391 3.130 1.165 0.00 0.00 +0.055 A ATOM 20 C LIG 1 5.995 4.369 0.685 0.00 0.00 +0.124 A ATOM 21 F LIG 1 6.481 5.482 1.252 0.00 0.00 -0.205 F ATOM 22 C LIG 1 5.087 4.477 -0.363 0.00 0.00 +0.042 A ATOM 23 C LIG 1 4.560 3.324 -0.953 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 6.199 0.680 1.154 0.00 0.00 +0.251 C ATOM 25 N LIG 1 7.413 0.021 0.891 0.00 0.00 -0.291 N ATOM 26 O LIG 1 5.345 0.258 1.935 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 8.453 0.335 -0.138 0.00 0.00 +0.088 C ATOM 28 C LIG 1 8.182 1.161 -1.406 0.00 0.00 +0.098 C ATOM 29 C LIG 1 9.622 1.713 -1.250 0.00 0.00 +0.252 C ATOM 30 F LIG 1 9.789 3.014 -1.572 0.00 0.00 -0.206 F ATOM 31 F LIG 1 10.581 1.018 -1.904 0.00 0.00 -0.206 F ATOM 32 C LIG 1 9.491 1.403 0.261 0.00 0.00 +0.098 C ENDBRANCH 25 27 BRANCH 25 33 ATOM 33 C LIG 1 7.591 -1.258 1.633 0.00 0.00 +0.070 C ATOM 34 C LIG 1 7.100 -2.443 0.799 0.00 0.00 +0.028 C ATOM 35 C LIG 1 9.021 -1.479 2.134 0.00 0.00 +0.028 C ENDBRANCH 25 33 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 36 ATOM 36 C LIG 1 -3.032 -2.528 0.933 0.00 0.00 +0.116 C BRANCH 36 40 ATOM 37 C LIG 1 -6.798 -1.232 -0.779 0.00 0.00 +0.103 C ATOM 38 C LIG 1 -5.518 -0.375 -0.840 0.00 0.00 +0.180 C ATOM 39 O LIG 1 -4.346 -1.148 -0.588 0.00 0.00 -0.374 OA ATOM 40 C LIG 1 -4.322 -1.685 0.743 0.00 0.00 +0.132 C ATOM 41 C LIG 1 -5.575 -2.542 1.009 0.00 0.00 +0.034 C ATOM 42 C LIG 1 -6.503 -2.619 -0.201 0.00 0.00 +0.025 C BRANCH 37 43 ATOM 43 N LIG 1 -7.814 -0.505 0.036 0.00 0.00 -0.174 NA ATOM 44 H LIG 1 -7.551 -0.419 1.016 0.00 0.00 +0.149 HD BRANCH 43 45 ATOM 45 S LIG 1 -9.396 -1.056 -0.041 0.00 0.00 +0.097 S ATOM 46 O LIG 1 -9.581 -1.859 1.144 0.00 0.00 -0.141 OA ATOM 47 O LIG 1 -9.659 -1.554 -1.367 0.00 0.00 -0.141 OA BRANCH 45 48 ATOM 48 N LIG 1 -10.193 0.396 0.171 0.00 0.00 -0.167 NA BRANCH 48 50 ATOM 49 C LIG 1 -11.572 0.907 2.119 0.00 0.00 +0.022 C ATOM 50 C LIG 1 -10.194 1.041 1.492 0.00 0.00 +0.107 C ENDBRANCH 48 50 BRANCH 48 51 ATOM 51 C LIG 1 -10.439 1.273 -0.990 0.00 0.00 +0.107 C ATOM 52 C LIG 1 -9.184 1.974 -1.475 0.00 0.00 +0.022 C ENDBRANCH 48 51 ENDBRANCH 45 48 ENDBRANCH 43 45 ENDBRANCH 37 43 ENDBRANCH 36 40 ENDBRANCH 1 36 TORSDOF 13