REMARK Name = BDB000843 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.247 -0.622 -0.770 0.00 0.00 +0.163 C ATOM 2 C LIG 1 -1.781 0.192 -2.000 0.00 0.00 +0.032 C ATOM 3 C LIG 1 -0.707 -0.516 -2.856 0.00 0.00 +0.009 C ATOM 4 C LIG 1 -0.968 -2.002 -3.096 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -0.795 -2.909 -1.867 0.00 0.00 +0.077 C ATOM 6 C LIG 1 0.268 -3.992 -2.085 0.00 0.00 +0.025 C ATOM 7 C LIG 1 0.667 -4.369 -0.663 0.00 0.00 +0.034 C ATOM 8 C LIG 1 0.671 -3.020 0.058 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -0.368 -2.248 -0.636 0.00 0.00 -0.285 N ATOM 10 C LIG 1 -1.074 -1.254 0.015 0.00 0.00 +0.237 C ATOM 11 O LIG 1 -0.750 -0.883 1.148 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -4.014 -0.429 0.937 0.00 0.00 +0.230 C ATOM 13 N LIG 1 -3.045 0.168 0.156 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -2.539 0.896 0.663 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -4.527 -1.514 0.677 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -4.417 0.414 2.164 0.00 0.00 +0.137 C BRANCH 16 17 ATOM 17 N LIG 1 -3.266 1.236 2.614 0.00 0.00 -0.320 NA ATOM 18 H LIG 1 -3.520 1.700 3.486 0.00 0.00 +0.119 HD ATOM 19 H LIG 1 -2.496 0.601 2.851 0.00 0.00 +0.119 HD ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 -5.450 2.371 0.833 0.00 0.00 +0.006 C ATOM 21 C LIG 1 -5.651 1.276 1.874 0.00 0.00 +0.024 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 2.046 -2.314 -0.002 0.00 0.00 +0.234 C ATOM 23 N LIG 1 2.042 -1.033 0.497 0.00 0.00 -0.303 N ATOM 24 H LIG 1 1.149 -0.639 0.780 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 3.070 -2.876 -0.388 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 3.225 -0.193 0.576 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 3.247 0.812 -0.579 0.00 0.00 -0.023 A ATOM 28 C LIG 1 3.214 2.205 -0.398 0.00 0.00 +0.006 A ATOM 29 C LIG 1 3.224 3.075 -1.493 0.00 0.00 +0.000 A ATOM 30 C LIG 1 3.272 2.570 -2.789 0.00 0.00 +0.000 A ATOM 31 C LIG 1 3.320 1.195 -2.994 0.00 0.00 +0.000 A ATOM 32 C LIG 1 3.313 0.326 -1.900 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 3.361 0.400 1.977 0.00 0.00 -0.023 A ATOM 34 C LIG 1 4.621 0.421 2.600 0.00 0.00 +0.006 A ATOM 35 C LIG 1 4.781 0.972 3.874 0.00 0.00 +0.000 A ATOM 36 C LIG 1 3.686 1.514 4.542 0.00 0.00 +0.000 A ATOM 37 C LIG 1 2.431 1.509 3.938 0.00 0.00 +0.000 A ATOM 38 C LIG 1 2.268 0.959 2.665 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 -1.348 1.639 -1.682 0.00 0.00 +0.083 C BRANCH 39 40 ATOM 40 N LIG 1 -0.254 1.724 -0.725 0.00 0.00 -0.330 NA ATOM 41 H LIG 1 0.612 1.394 -1.160 0.00 0.00 +0.118 HD ATOM 42 H LIG 1 -0.068 2.705 -0.514 0.00 0.00 +0.118 HD ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 10