REMARK Name = BDB035624 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.143 1.485 -1.929 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -1.962 1.402 -1.298 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.672 0.324 -0.554 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -2.601 -0.706 -0.394 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -3.865 -0.655 -1.010 0.00 0.00 -0.027 A ATOM 6 C LIG 1 -4.097 0.483 -1.803 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.404 0.256 0.064 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.583 1.235 -0.042 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.613 2.309 -0.614 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.737 0.747 0.727 0.00 0.00 +0.043 A ATOM 11 C LIG 1 2.964 1.359 0.912 0.00 0.00 +0.018 A ATOM 12 C LIG 1 3.922 0.684 1.679 0.00 0.00 -0.032 A ATOM 13 C LIG 1 3.607 -0.581 2.231 0.00 0.00 +0.014 A ATOM 14 C LIG 1 2.349 -1.187 2.042 0.00 0.00 +0.023 A ATOM 15 C LIG 1 1.421 -0.495 1.271 0.00 0.00 -0.009 A ATOM 16 C LIG 1 0.032 -0.870 0.865 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.066 -2.540 2.635 0.00 0.00 +0.372 C ATOM 18 F LIG 1 2.801 -3.525 2.050 0.00 0.00 -0.204 F ATOM 19 F LIG 1 0.763 -2.926 2.501 0.00 0.00 -0.204 F ENDBRANCH 14 17 BRANCH 12 20 ATOM 20 C LIG 1 5.292 1.291 1.903 0.00 0.00 +0.116 C BRANCH 20 21 ATOM 21 N LIG 1 6.321 0.476 1.254 0.00 0.00 -0.307 NA ATOM 22 H LIG 1 6.032 0.313 0.288 0.00 0.00 +0.123 HD BRANCH 21 23 ATOM 23 C LIG 1 7.664 1.066 1.382 0.00 0.00 +0.017 C ATOM 24 C LIG 1 8.603 0.282 0.415 0.00 0.00 +0.022 C ATOM 25 C LIG 1 9.143 1.648 -0.062 0.00 0.00 +0.004 C ATOM 26 C LIG 1 7.814 2.273 0.412 0.00 0.00 +0.022 C ATOM 27 C LIG 1 8.174 1.197 2.806 0.00 0.00 +0.027 C ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 12 20 ENDBRANCH 3 7 BRANCH 5 28 ATOM 28 C LIG 1 -4.994 -1.797 -0.842 0.00 0.00 +0.056 C ATOM 29 C LIG 1 -5.123 -2.794 -2.053 0.00 0.00 +0.022 C ATOM 30 C LIG 1 -4.211 -3.772 -1.273 0.00 0.00 -0.012 C ATOM 31 C LIG 1 -4.528 -5.248 -1.405 0.00 0.00 +0.007 C ATOM 32 C LIG 1 -4.698 -3.076 0.020 0.00 0.00 +0.022 C BRANCH 28 33 ATOM 33 C LIG 1 -6.375 -1.141 -0.427 0.00 0.00 +0.144 A ATOM 34 N LIG 1 -6.639 -0.399 0.692 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -5.734 -0.044 1.751 0.00 0.00 +0.151 C ATOM 36 C LIG 1 -7.947 -0.036 0.603 0.00 0.00 +0.224 A ATOM 37 N LIG 1 -8.464 -0.527 -0.499 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -7.471 -1.219 -1.152 0.00 0.00 -0.134 NA ENDBRANCH 28 33 ENDBRANCH 5 28 BRANCH 1 39 ATOM 39 N LIG 1 -3.468 2.621 -2.691 0.00 0.00 -0.329 N ATOM 40 H LIG 1 -3.800 2.321 -3.603 0.00 0.00 +0.147 HD BRANCH 39 42 ATOM 41 C LIG 1 -2.845 4.780 -3.622 0.00 0.00 +0.024 C ATOM 42 C LIG 1 -2.376 3.589 -2.800 0.00 0.00 +0.099 C ENDBRANCH 39 42 ENDBRANCH 1 39 TORSDOF 9