REMARK Name = BDB042165 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.394 -2.048 0.063 0.00 0.00 +0.120 C ENDROOT BRANCH 1 8 ATOM 2 N LIG 1 5.636 1.005 -0.451 0.00 0.00 -0.282 N ATOM 3 C LIG 1 4.909 1.045 -1.634 0.00 0.00 +0.251 C ATOM 4 O LIG 1 5.246 1.560 -2.681 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 3.672 0.301 -1.393 0.00 0.00 +0.077 A ATOM 6 C LIG 1 3.717 -0.209 -0.095 0.00 0.00 -0.015 A ATOM 7 C LIG 1 2.669 -0.972 0.399 0.00 0.00 +0.011 A ATOM 8 C LIG 1 1.562 -1.217 -0.435 0.00 0.00 -0.030 A ATOM 9 C LIG 1 1.543 -0.694 -1.750 0.00 0.00 +0.044 A ATOM 10 C LIG 1 2.605 0.070 -2.230 0.00 0.00 +0.136 A ATOM 11 F LIG 1 2.567 0.553 -3.477 0.00 0.00 -0.205 F ATOM 12 C LIG 1 4.990 0.196 0.573 0.00 0.00 +0.144 C BRANCH 2 19 ATOM 13 O LIG 1 10.966 1.429 0.853 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 9.810 1.490 0.444 0.00 0.00 +0.219 C ATOM 15 N LIG 1 8.825 2.077 1.197 0.00 0.00 -0.255 N ATOM 16 H LIG 1 9.115 2.384 2.116 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 7.466 1.955 1.018 0.00 0.00 +0.240 C ATOM 18 O LIG 1 6.699 2.245 1.934 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 7.017 1.476 -0.372 0.00 0.00 +0.163 C ATOM 20 C LIG 1 7.986 0.401 -0.871 0.00 0.00 +0.041 C ATOM 21 C LIG 1 9.399 0.959 -0.907 0.00 0.00 +0.098 C ENDBRANCH 2 19 ENDBRANCH 1 8 BRANCH 1 22 ATOM 22 N LIG 1 -0.877 -1.325 -0.013 0.00 0.00 -0.292 NA ATOM 23 C LIG 1 -1.006 -0.228 0.993 0.00 0.00 +0.073 C ATOM 24 C LIG 1 -2.198 0.652 0.542 0.00 0.00 +0.104 C ATOM 25 N LIG 1 -3.387 -0.136 0.982 0.00 0.00 -0.286 NA ATOM 26 C LIG 1 -2.789 -1.431 1.417 0.00 0.00 +0.073 C ATOM 27 C LIG 1 -1.602 -0.909 2.213 0.00 0.00 +0.040 C ATOM 28 C LIG 1 -2.036 -2.204 0.304 0.00 0.00 +0.104 C BRANCH 25 29 ATOM 29 C LIG 1 -4.409 -0.244 -0.086 0.00 0.00 +0.117 C BRANCH 29 30 ATOM 30 C LIG 1 -5.013 1.117 -0.464 0.00 0.00 -0.026 A ATOM 31 C LIG 1 -5.314 1.397 -1.808 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -5.877 2.621 -2.174 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -6.154 3.580 -1.203 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.871 3.317 0.135 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.308 2.094 0.503 0.00 0.00 +0.005 A ENDBRANCH 29 30 BRANCH 29 36 ATOM 36 C LIG 1 -5.524 -1.238 0.257 0.00 0.00 -0.026 A ATOM 37 C LIG 1 -6.221 -1.174 1.476 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -7.238 -2.084 1.767 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -7.578 -3.069 0.843 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -6.903 -3.144 -0.374 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -5.885 -2.235 -0.667 0.00 0.00 +0.005 A ENDBRANCH 29 36 ENDBRANCH 25 29 ENDBRANCH 1 22 TORSDOF 6