REMARK Name = BDB057291 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.519 -0.553 -0.502 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.806 -0.471 -1.675 0.00 0.00 -0.288 N ATOM 3 C LIG 1 0.486 -1.135 -1.808 0.00 0.00 +0.162 C ATOM 4 C LIG 1 0.685 -1.265 -3.319 0.00 0.00 +0.033 C ATOM 5 C LIG 1 -0.060 -0.053 -3.870 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -1.264 0.064 -2.946 0.00 0.00 +0.109 C ATOM 7 O LIG 1 -1.109 -1.213 0.460 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.611 -0.284 -1.177 0.00 0.00 +0.234 C ATOM 9 N LIG 1 2.792 -0.976 -0.983 0.00 0.00 -0.302 N ATOM 10 H LIG 1 2.916 -1.823 -1.529 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 1.489 0.910 -0.907 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 4.031 -0.260 -0.667 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 4.798 -0.120 -1.995 0.00 0.00 +0.231 C ATOM 14 O LIG 1 4.629 -0.879 -2.949 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 5.721 0.882 -2.063 0.00 0.00 -0.328 N ATOM 16 H LIG 1 6.285 0.947 -2.900 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 6.019 1.400 -1.245 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 4.856 -1.048 0.360 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 6.005 -0.262 0.946 0.00 0.00 -0.045 A ATOM 20 C LIG 1 5.761 0.802 1.826 0.00 0.00 +0.004 A ATOM 21 C LIG 1 6.820 1.546 2.345 0.00 0.00 +0.000 A ATOM 22 C LIG 1 8.132 1.234 1.993 0.00 0.00 +0.000 A ATOM 23 C LIG 1 8.386 0.175 1.124 0.00 0.00 +0.000 A ATOM 24 C LIG 1 7.328 -0.572 0.603 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 25 ATOM 25 C LIG 1 -2.826 0.266 -0.394 0.00 0.00 +0.162 C BRANCH 25 26 ATOM 26 C LIG 1 -2.531 1.742 -0.029 0.00 0.00 +0.018 C ATOM 27 C LIG 1 -1.744 1.905 1.290 0.00 0.00 +0.006 C ATOM 28 C LIG 1 -1.838 3.333 1.816 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -3.278 3.719 2.153 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -4.321 2.950 1.342 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -3.816 2.601 -0.053 0.00 0.00 +0.006 C ENDBRANCH 25 26 BRANCH 25 33 ATOM 32 C LIG 1 -4.591 -1.347 0.211 0.00 0.00 +0.230 C ATOM 33 N LIG 1 -3.673 -0.394 0.603 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -3.204 -0.566 1.484 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 -4.905 -1.506 -0.970 0.00 0.00 -0.274 OA BRANCH 32 36 ATOM 36 C LIG 1 -5.282 -2.128 1.366 0.00 0.00 +0.137 C ATOM 37 C LIG 1 -4.331 -2.581 2.473 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 38 C LIG 1 -5.288 -4.386 0.366 0.00 0.00 +0.101 C ATOM 39 N LIG 1 -6.088 -3.249 0.813 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 -6.572 -2.875 -0.010 0.00 0.00 +0.122 HD ENDBRANCH 36 39 ENDBRANCH 32 36 ENDBRANCH 25 33 ENDBRANCH 1 25 TORSDOF 10