REMARK Name = BDB044154 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.000 1.473 0.249 0.00 0.00 +0.143 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.162 0.394 0.689 0.00 0.00 -0.389 OA ATOM 3 H LIG 1 -0.356 -0.366 0.095 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -2.467 1.203 0.673 0.00 0.00 +0.102 C BRANCH 4 5 ATOM 5 N LIG 1 -2.904 -0.096 0.163 0.00 0.00 -0.308 N ATOM 6 H LIG 1 -2.311 -0.896 0.365 0.00 0.00 +0.149 HD ATOM 7 C LIG 1 -3.815 -0.242 -0.853 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -4.429 0.704 -1.354 0.00 0.00 -0.274 OA BRANCH 7 9 ATOM 9 C LIG 1 -4.035 -1.692 -1.335 0.00 0.00 +0.165 C BRANCH 9 10 ATOM 10 N LIG 1 -5.262 -1.647 -2.132 0.00 0.00 -0.301 N ATOM 11 H LIG 1 -5.597 -0.719 -2.384 0.00 0.00 +0.150 HD ATOM 12 C LIG 1 -6.132 -2.709 -2.202 0.00 0.00 +0.251 C ATOM 13 O LIG 1 -5.831 -3.838 -1.832 0.00 0.00 -0.272 OA BRANCH 12 14 ATOM 14 C LIG 1 -7.482 -2.390 -2.854 0.00 0.00 +0.327 C BRANCH 14 15 ATOM 15 O LIG 1 -7.769 -0.993 -2.996 0.00 0.00 -0.455 OA BRANCH 15 16 ATOM 16 C LIG 1 -8.195 -0.376 -1.856 0.00 0.00 +0.313 C ATOM 17 O LIG 1 -8.331 -0.950 -0.783 0.00 0.00 -0.250 OA BRANCH 16 18 ATOM 18 C LIG 1 -8.530 1.097 -2.097 0.00 0.00 +0.059 C ATOM 19 C LIG 1 -7.696 1.707 -3.233 0.00 0.00 +0.022 C ATOM 20 C LIG 1 -8.248 1.885 -0.808 0.00 0.00 +0.022 C ATOM 21 C LIG 1 -10.020 1.184 -2.445 0.00 0.00 +0.022 C ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 9 10 BRANCH 9 22 ATOM 22 C LIG 1 -2.853 -2.191 -2.172 0.00 0.00 +0.088 C BRANCH 22 23 ATOM 23 C LIG 1 -1.749 -2.791 -1.365 0.00 0.00 +0.061 A ATOM 24 N LIG 1 -1.018 -2.041 -0.470 0.00 0.00 -0.241 NA ATOM 25 C LIG 1 -0.110 -2.862 0.016 0.00 0.00 +0.196 A ATOM 26 N LIG 1 -0.251 -4.120 -0.493 0.00 0.00 -0.351 N ATOM 27 H LIG 1 0.323 -4.920 -0.261 0.00 0.00 +0.166 HD ATOM 28 C LIG 1 -1.286 -4.088 -1.381 0.00 0.00 +0.107 A ENDBRANCH 22 23 ENDBRANCH 9 22 ENDBRANCH 7 9 ENDBRANCH 4 5 BRANCH 4 29 ATOM 29 C LIG 1 -2.798 1.348 2.176 0.00 0.00 +0.028 C BRANCH 29 30 ATOM 30 C LIG 1 -1.946 0.590 3.218 0.00 0.00 -0.015 C ATOM 31 C LIG 1 -2.266 1.134 4.616 0.00 0.00 +0.007 C ATOM 32 C LIG 1 -2.179 -0.919 3.213 0.00 0.00 +0.007 C ENDBRANCH 29 30 ENDBRANCH 4 29 ENDBRANCH 1 4 BRANCH 1 33 ATOM 33 C LIG 1 -0.449 2.786 0.804 0.00 0.00 +0.129 C BRANCH 33 36 ATOM 34 N LIG 1 1.870 2.173 0.460 0.00 0.00 -0.304 N ATOM 35 H LIG 1 1.513 1.225 0.617 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 0.908 3.123 0.217 0.00 0.00 +0.216 C ATOM 37 O LIG 1 1.128 4.177 -0.372 0.00 0.00 -0.276 OA BRANCH 34 38 ATOM 38 C LIG 1 3.226 2.279 -0.079 0.00 0.00 +0.159 C BRANCH 38 41 ATOM 39 N LIG 1 5.137 0.653 -0.081 0.00 0.00 -0.301 N ATOM 40 H LIG 1 5.635 1.313 0.504 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 3.768 0.823 -0.156 0.00 0.00 +0.234 C ATOM 42 O LIG 1 3.015 -0.137 -0.339 0.00 0.00 -0.274 OA BRANCH 39 43 ATOM 43 C LIG 1 5.703 -0.704 -0.089 0.00 0.00 +0.186 C BRANCH 43 44 ATOM 44 C LIG 1 5.531 -1.299 1.314 0.00 0.00 +0.328 C ATOM 45 O LIG 1 5.682 -0.663 2.353 0.00 0.00 -0.249 OA BRANCH 44 47 ATOM 46 C LIG 1 5.076 -3.266 2.510 0.00 0.00 +0.280 C ATOM 47 O LIG 1 5.218 -2.623 1.243 0.00 0.00 -0.467 OA ENDBRANCH 44 47 ENDBRANCH 43 44 BRANCH 43 48 ATOM 48 C LIG 1 7.195 -0.648 -0.449 0.00 0.00 +0.069 C BRANCH 48 49 ATOM 49 C LIG 1 7.818 -2.007 -0.658 0.00 0.00 -0.045 A ATOM 50 C LIG 1 7.688 -2.663 -1.891 0.00 0.00 +0.004 A ATOM 51 C LIG 1 8.236 -3.932 -2.078 0.00 0.00 +0.000 A ATOM 52 C LIG 1 8.911 -4.561 -1.032 0.00 0.00 +0.000 A ATOM 53 C LIG 1 9.052 -3.915 0.195 0.00 0.00 +0.000 A ATOM 54 C LIG 1 8.511 -2.643 0.383 0.00 0.00 +0.004 A ENDBRANCH 48 49 ENDBRANCH 43 48 ENDBRANCH 39 43 ENDBRANCH 38 41 BRANCH 38 55 ATOM 55 C LIG 1 4.053 3.249 0.786 0.00 0.00 +0.034 C BRANCH 55 56 ATOM 56 C LIG 1 5.189 3.959 0.020 0.00 0.00 -0.015 C ATOM 57 C LIG 1 6.151 4.614 1.014 0.00 0.00 +0.007 C ATOM 58 C LIG 1 4.650 5.023 -0.942 0.00 0.00 +0.007 C ENDBRANCH 55 56 ENDBRANCH 38 55 ENDBRANCH 34 38 ENDBRANCH 33 36 ENDBRANCH 1 33 TORSDOF 24