REMARK Name = BDB022632 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.060 1.101 0.853 0.00 0.00 -0.309 N ATOM 2 H LIG 1 0.103 2.011 0.423 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.345 0.630 0.669 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -2.150 1.289 -0.267 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -3.429 0.884 -0.504 0.00 0.00 +0.166 A ATOM 6 C LIG 1 -3.925 1.749 -1.458 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -2.847 2.644 -1.705 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -3.931 -0.181 0.169 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -3.153 -0.768 1.039 0.00 0.00 +0.220 A ATOM 10 N LIG 1 -1.759 2.376 -0.973 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -1.855 -0.381 1.311 0.00 0.00 -0.181 NA BRANCH 6 12 ATOM 12 C LIG 1 -5.290 1.738 -2.076 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -6.062 3.021 -1.762 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -5.223 1.508 -3.587 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 N LIG 1 -3.567 -1.849 1.763 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -2.790 -2.317 2.214 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -4.719 -2.688 1.478 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -4.632 -3.345 0.096 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -6.019 -3.583 -0.488 0.00 0.00 +0.161 C ATOM 20 O LIG 1 -6.917 -3.965 0.550 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -7.216 -2.890 1.443 0.00 0.00 +0.161 C ATOM 22 C LIG 1 -6.038 -1.947 1.678 0.00 0.00 +0.050 C ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.673 0.847 2.071 0.00 0.00 +0.142 C BRANCH 23 26 ATOM 24 C LIG 1 4.313 1.167 0.961 0.00 0.00 +0.034 A ATOM 25 C LIG 1 3.006 0.693 1.105 0.00 0.00 +0.031 A ATOM 26 C LIG 1 2.082 1.358 1.932 0.00 0.00 +0.007 A ATOM 27 C LIG 1 2.491 2.509 2.605 0.00 0.00 +0.128 A ATOM 28 F LIG 1 1.632 3.168 3.395 0.00 0.00 -0.205 F ATOM 29 C LIG 1 3.785 2.996 2.471 0.00 0.00 +0.040 A ATOM 30 C LIG 1 4.694 2.327 1.650 0.00 0.00 +0.026 A BRANCH 24 32 ATOM 31 C LIG 1 5.202 -0.622 -0.574 0.00 0.00 +0.238 C ATOM 32 N LIG 1 5.295 0.557 0.155 0.00 0.00 -0.284 N ATOM 33 H LIG 1 6.188 1.038 0.122 0.00 0.00 +0.155 HD ATOM 34 O LIG 1 4.192 -1.329 -0.621 0.00 0.00 -0.273 OA BRANCH 31 37 ATOM 35 C LIG 1 8.285 -0.224 0.302 0.00 0.00 +0.239 C ATOM 36 N LIG 1 7.793 -0.413 -0.961 0.00 0.00 -0.286 N ATOM 37 C LIG 1 6.503 -1.007 -1.365 0.00 0.00 +0.164 C ATOM 38 C LIG 1 6.728 -0.304 -2.718 0.00 0.00 +0.051 C ATOM 39 C LIG 1 7.790 0.567 -2.043 0.00 0.00 +0.111 C ATOM 40 O LIG 1 8.820 0.821 0.659 0.00 0.00 -0.271 OA BRANCH 35 42 ATOM 41 C LIG 1 8.115 -2.615 0.991 0.00 0.00 +0.013 C ATOM 42 C LIG 1 8.063 -1.310 1.288 0.00 0.00 +0.060 C ENDBRANCH 35 42 ENDBRANCH 31 37 ENDBRANCH 24 32 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 9