REMARK Name = BDB011455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.813 -0.600 0.398 0.00 0.00 +0.204 C ATOM 2 C LIG 1 -1.487 -1.667 -0.664 0.00 0.00 +0.141 C ATOM 3 C LIG 1 -0.533 -1.280 -1.812 0.00 0.00 +0.078 C ATOM 4 C LIG 1 -0.270 -2.449 -2.766 0.00 0.00 +0.164 C ATOM 5 O LIG 1 -1.360 -3.356 -2.897 0.00 0.00 -0.379 OA ATOM 6 C LIG 1 -2.617 -2.724 -2.717 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -2.786 -2.294 -1.264 0.00 0.00 +0.078 C ATOM 8 O LIG 1 -0.920 -2.769 0.066 0.00 0.00 -0.481 OA ATOM 9 C LIG 1 0.240 -2.685 0.770 0.00 0.00 +0.143 A ATOM 10 C LIG 1 0.966 -1.571 1.231 0.00 0.00 +0.079 A ATOM 11 C LIG 1 2.185 -1.883 1.890 0.00 0.00 +0.027 A ATOM 12 C LIG 1 2.643 -3.190 2.108 0.00 0.00 +0.002 A ATOM 13 C LIG 1 1.893 -4.259 1.673 0.00 0.00 +0.004 A ATOM 14 N LIG 1 0.592 -0.168 1.101 0.00 0.00 -0.262 N ATOM 15 C LIG 1 0.703 -4.001 1.011 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -0.638 0.340 0.676 0.00 0.00 +0.244 C ATOM 17 O LIG 1 -0.815 1.565 0.577 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 19 ATOM 18 C LIG 1 -3.324 0.971 -0.879 0.00 0.00 +0.230 C ATOM 19 N LIG 1 -3.031 0.216 0.242 0.00 0.00 -0.299 N ATOM 20 H LIG 1 -3.331 0.712 1.081 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 -2.844 0.766 -1.987 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 -4.384 2.066 -0.587 0.00 0.00 +0.137 C ATOM 23 C LIG 1 -4.304 3.168 -1.641 0.00 0.00 +0.034 C BRANCH 22 25 ATOM 24 C LIG 1 -5.234 3.425 1.266 0.00 0.00 +0.101 C ATOM 25 N LIG 1 -4.160 2.561 0.798 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 -3.275 3.077 0.813 0.00 0.00 +0.122 HD ENDBRANCH 22 25 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 14 27 ATOM 27 C LIG 1 1.566 0.879 1.513 0.00 0.00 +0.149 C BRANCH 27 28 ATOM 28 C LIG 1 2.731 1.087 0.555 0.00 0.00 -0.021 A ATOM 29 C LIG 1 4.081 1.251 1.000 0.00 0.00 +0.005 A ATOM 30 C LIG 1 5.114 1.428 0.046 0.00 0.00 +0.071 A ATOM 31 N LIG 1 6.410 1.567 0.374 0.00 0.00 -0.255 NA ATOM 32 C LIG 1 6.746 1.555 1.679 0.00 0.00 +0.111 A ATOM 33 C LIG 1 5.831 1.411 2.697 0.00 0.00 +0.020 A ATOM 34 C LIG 1 4.790 1.477 -1.299 0.00 0.00 +0.028 A ATOM 35 C LIG 1 3.474 1.378 -1.741 0.00 0.00 +0.002 A ATOM 36 C LIG 1 4.491 1.262 2.353 0.00 0.00 +0.012 A ATOM 37 C LIG 1 2.453 1.197 -0.819 0.00 0.00 +0.006 A ENDBRANCH 27 28 ENDBRANCH 14 27 TORSDOF 5