REMARK Name = BDB034522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.489 1.247 -2.301 0.00 0.00 -0.487 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.407 0.609 -1.512 0.00 0.00 +0.121 A ATOM 3 C LIG 1 -3.727 1.042 -1.713 0.00 0.00 +0.051 A ATOM 4 C LIG 1 -4.739 0.469 -0.962 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -6.202 0.749 -0.959 0.00 0.00 +0.144 C ATOM 6 N LIG 1 -6.716 -0.241 -0.021 0.00 0.00 -0.282 N ATOM 7 C LIG 1 -5.693 -0.926 0.619 0.00 0.00 +0.248 C ATOM 8 O LIG 1 -5.771 -1.711 1.544 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -4.440 -0.512 -0.023 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -3.152 -0.952 0.209 0.00 0.00 +0.017 A ATOM 11 C LIG 1 -2.126 -0.379 -0.550 0.00 0.00 +0.046 A BRANCH 6 12 ATOM 12 C LIG 1 -8.096 -0.194 0.450 0.00 0.00 +0.163 C ATOM 13 C LIG 1 -8.232 0.712 1.684 0.00 0.00 +0.240 C ATOM 14 O LIG 1 -7.527 1.701 1.883 0.00 0.00 -0.273 OA ATOM 15 N LIG 1 -9.286 0.432 2.524 0.00 0.00 -0.255 N ATOM 16 H LIG 1 -9.395 1.051 3.316 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 -10.272 -0.507 2.354 0.00 0.00 +0.219 C ATOM 18 O LIG 1 -11.239 -0.551 3.109 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 -10.151 -1.409 1.148 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -8.700 -1.571 0.725 0.00 0.00 +0.041 C ENDBRANCH 6 12 ENDBRANCH 1 2 BRANCH 1 22 ATOM 21 C LIG 1 0.709 1.404 -1.171 0.00 0.00 +0.097 C ATOM 22 C LIG 1 -0.133 0.765 -2.326 0.00 0.00 +0.190 C ATOM 23 C LIG 1 0.437 1.143 -3.700 0.00 0.00 +0.046 C ATOM 24 C LIG 1 0.452 2.655 -3.937 0.00 0.00 +0.004 C ATOM 25 C LIG 1 0.667 3.467 -2.661 0.00 0.00 +0.002 C ATOM 26 C LIG 1 1.461 2.683 -1.622 0.00 0.00 +0.022 C BRANCH 21 29 ATOM 27 C LIG 1 3.378 -0.257 0.173 0.00 0.00 +0.020 C ATOM 28 C LIG 1 2.376 0.859 0.592 0.00 0.00 +0.090 C ATOM 29 N LIG 1 1.483 0.357 -0.472 0.00 0.00 -0.295 NA ATOM 30 C LIG 1 2.655 -0.165 -1.202 0.00 0.00 +0.090 C BRANCH 27 34 ATOM 31 C LIG 1 6.373 -2.048 1.662 0.00 0.00 +0.118 C ATOM 32 C LIG 1 5.838 -2.272 0.244 0.00 0.00 +0.032 C ATOM 33 C LIG 1 5.695 -0.963 -0.538 0.00 0.00 +0.006 C ATOM 34 C LIG 1 4.868 0.100 0.200 0.00 0.00 -0.005 C ATOM 35 C LIG 1 5.360 0.283 1.643 0.00 0.00 +0.006 C ATOM 36 C LIG 1 5.497 -1.036 2.408 0.00 0.00 +0.032 C BRANCH 31 37 ATOM 37 O LIG 1 7.719 -1.573 1.542 0.00 0.00 -0.377 OA BRANCH 37 39 ATOM 38 C LIG 1 9.907 -1.274 2.439 0.00 0.00 +0.034 C ATOM 39 C LIG 1 8.508 -1.793 2.709 0.00 0.00 +0.157 C ENDBRANCH 37 39 ENDBRANCH 31 37 ENDBRANCH 27 34 ENDBRANCH 21 29 ENDBRANCH 1 22 TORSDOF 7