REMARK Name = BDB022677 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.544 1.460 3.285 0.00 0.00 +0.139 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.767 2.269 2.271 0.00 0.00 -0.027 A ATOM 3 C LIG 1 -0.613 1.734 1.679 0.00 0.00 +0.051 A ATOM 4 C LIG 1 0.123 2.504 0.779 0.00 0.00 +0.134 A ATOM 5 C LIG 1 -0.284 3.787 0.416 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.429 4.325 0.999 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -2.162 3.576 1.926 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 O LIG 1 1.260 1.956 0.180 0.00 0.00 -0.411 OA BRANCH 8 9 ATOM 9 C LIG 1 2.437 2.233 0.868 0.00 0.00 +0.408 C ATOM 10 N LIG 1 3.559 1.754 0.209 0.00 0.00 -0.264 N ATOM 11 C LIG 1 4.875 1.975 0.799 0.00 0.00 +0.130 C ATOM 12 C LIG 1 5.938 0.991 0.288 0.00 0.00 +0.127 C ATOM 13 N LIG 1 6.014 0.932 -1.181 0.00 0.00 -0.295 N ATOM 14 C LIG 1 7.096 0.498 -1.933 0.00 0.00 +0.239 C ATOM 15 O LIG 1 7.065 0.440 -3.162 0.00 0.00 -0.271 OA ATOM 16 C LIG 1 4.790 1.306 -1.907 0.00 0.00 +0.127 C ATOM 17 C LIG 1 3.509 1.087 -1.091 0.00 0.00 +0.130 C ATOM 18 O LIG 1 2.502 2.830 1.939 0.00 0.00 -0.226 OA BRANCH 14 19 ATOM 19 C LIG 1 8.328 0.099 -1.204 0.00 0.00 +0.064 C ATOM 20 C LIG 1 9.199 -0.755 -1.773 0.00 0.00 -0.007 C BRANCH 20 21 ATOM 21 C LIG 1 10.524 -1.128 -1.176 0.00 0.00 +0.111 C BRANCH 21 22 ATOM 22 N LIG 1 10.760 -2.578 -1.188 0.00 0.00 -0.305 NA ATOM 23 C LIG 1 9.914 -3.280 -0.220 0.00 0.00 +0.104 C ATOM 24 C LIG 1 12.173 -2.854 -0.905 0.00 0.00 +0.104 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 14 19 ENDBRANCH 8 9 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 25 ATOM 25 N LIG 1 -3.937 1.313 2.909 0.00 0.00 -0.309 N ATOM 26 H LIG 1 -4.480 2.149 3.083 0.00 0.00 +0.149 HD BRANCH 25 30 ATOM 27 C LIG 1 -3.472 -2.105 -0.219 0.00 0.00 +0.019 A ATOM 28 C LIG 1 -4.285 -1.026 0.070 0.00 0.00 +0.166 A ATOM 29 N LIG 1 -3.764 -0.445 1.197 0.00 0.00 -0.183 N ATOM 30 C LIG 1 -4.389 0.677 1.770 0.00 0.00 +0.221 A ATOM 31 N LIG 1 -5.473 1.137 1.202 0.00 0.00 -0.181 NA ATOM 32 C LIG 1 -5.952 0.525 0.063 0.00 0.00 +0.220 A ATOM 33 N LIG 1 -2.679 -1.090 1.688 0.00 0.00 -0.170 NA ATOM 34 N LIG 1 -5.401 -0.515 -0.507 0.00 0.00 -0.195 NA ATOM 35 C LIG 1 -2.508 -2.094 0.822 0.00 0.00 +0.141 A BRANCH 27 37 ATOM 36 C LIG 1 -2.289 -3.266 -2.111 0.00 0.00 +0.012 C ATOM 37 C LIG 1 -3.609 -3.071 -1.357 0.00 0.00 +0.018 C ATOM 38 C LIG 1 -4.160 -4.419 -0.883 0.00 0.00 +0.012 C ENDBRANCH 27 37 BRANCH 32 39 ATOM 39 N LIG 1 -7.088 1.091 -0.439 0.00 0.00 -0.310 N ATOM 40 H LIG 1 -7.506 1.746 0.217 0.00 0.00 +0.149 HD BRANCH 39 41 ATOM 41 C LIG 1 -8.048 0.357 -1.254 0.00 0.00 +0.077 C ATOM 42 C LIG 1 -9.009 1.349 -1.926 0.00 0.00 +0.050 C ATOM 43 C LIG 1 -10.321 1.493 -1.161 0.00 0.00 +0.161 C ATOM 44 O LIG 1 -10.084 1.396 0.239 0.00 0.00 -0.380 OA ATOM 45 C LIG 1 -9.699 0.079 0.639 0.00 0.00 +0.161 C ATOM 46 C LIG 1 -8.830 -0.637 -0.395 0.00 0.00 +0.050 C ENDBRANCH 39 41 ENDBRANCH 32 39 ENDBRANCH 25 30 ENDBRANCH 1 25 TORSDOF 11