REMARK Name = BDB033333 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.437 0.498 -0.975 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.681 1.389 -1.830 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.374 0.740 -1.361 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.309 -0.121 -2.428 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.556 -0.794 -1.845 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.509 0.134 -1.210 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.829 0.964 -0.203 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.621 1.728 -0.749 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.242 -0.021 -0.346 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.740 -0.000 -1.623 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.398 -0.371 -1.565 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -2.954 -1.522 -2.123 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.862 -2.283 -2.752 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.159 -2.001 -2.909 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.567 -0.856 -2.326 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -5.314 1.144 -1.127 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.376 0.849 1.304 0.00 0.00 +0.063 A ATOM 18 C LIG 1 -4.978 1.534 0.148 0.00 0.00 +0.139 A ATOM 19 C LIG 1 -4.320 2.764 0.271 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -3.987 3.259 1.531 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -4.341 2.537 2.666 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -4.016 3.012 3.874 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -5.040 1.341 2.569 0.00 0.00 +0.053 A BRANCH 17 24 ATOM 24 C LIG 1 -6.194 -0.380 1.240 0.00 0.00 +0.170 C ATOM 25 O LIG 1 -5.629 -1.417 0.912 0.00 0.00 -0.292 OA BRANCH 24 28 ATOM 26 C LIG 1 -7.874 -2.815 2.332 0.00 0.00 +0.010 C ATOM 27 C LIG 1 -8.421 -1.630 1.538 0.00 0.00 +0.022 C ATOM 28 C LIG 1 -7.654 -0.301 1.726 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -8.446 0.836 1.018 0.00 0.00 +0.022 C ATOM 30 C LIG 1 -9.281 1.643 2.014 0.00 0.00 +0.010 C ATOM 31 C LIG 1 -9.342 0.294 -0.106 0.00 0.00 +0.163 C ATOM 32 O LIG 1 -8.681 -0.777 -0.766 0.00 0.00 -0.379 OA ATOM 33 C LIG 1 -8.583 -1.954 0.046 0.00 0.00 +0.163 C ENDBRANCH 24 28 ENDBRANCH 17 24 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 34 ATOM 34 C LIG 1 3.276 0.938 -2.181 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 C LIG 1 4.745 0.488 -2.432 0.00 0.00 +0.132 C ATOM 36 O LIG 1 5.640 0.911 -1.389 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 5.604 0.087 -0.218 0.00 0.00 +0.180 C ATOM 38 C LIG 1 6.021 -1.350 -0.541 0.00 0.00 +0.103 C ATOM 39 C LIG 1 5.092 -1.920 -1.616 0.00 0.00 +0.025 C ATOM 40 C LIG 1 4.959 -0.980 -2.815 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 N LIG 1 7.403 -1.379 -1.079 0.00 0.00 -0.174 NA ATOM 42 H LIG 1 7.621 -0.623 -1.726 0.00 0.00 +0.149 HD BRANCH 41 43 ATOM 43 S LIG 1 8.666 -1.764 -0.070 0.00 0.00 +0.098 S ATOM 44 O LIG 1 9.873 -1.765 -0.861 0.00 0.00 -0.141 OA ATOM 45 O LIG 1 8.279 -2.900 0.730 0.00 0.00 -0.141 OA BRANCH 43 46 ATOM 46 N LIG 1 8.692 -0.390 0.907 0.00 0.00 -0.164 NA ATOM 47 C LIG 1 9.429 -0.547 2.201 0.00 0.00 +0.078 C ATOM 48 C LIG 1 8.462 -0.896 3.321 0.00 0.00 +0.026 C ATOM 49 C LIG 1 10.094 0.810 2.436 0.00 0.00 +0.022 C ATOM 50 C LIG 1 10.425 1.259 1.029 0.00 0.00 +0.019 C ATOM 51 C LIG 1 9.173 0.869 0.263 0.00 0.00 +0.111 C ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 10