REMARK Name = BDB062844 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.871 -0.749 -3.845 0.00 0.00 +0.045 C ATOM 2 C LIG 1 0.881 -1.262 -2.829 0.00 0.00 -0.029 A ATOM 3 C LIG 1 0.785 -0.693 -1.537 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -0.207 -1.191 -0.684 0.00 0.00 +0.036 A ATOM 5 C LIG 1 -1.028 -2.263 -1.066 0.00 0.00 +0.042 A ATOM 6 C LIG 1 -0.893 -2.871 -2.318 0.00 0.00 -0.038 A ATOM 7 C LIG 1 -1.740 -4.041 -2.726 0.00 0.00 +0.044 C ATOM 8 C LIG 1 0.066 -2.353 -3.193 0.00 0.00 +0.009 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -2.037 -2.743 -0.098 0.00 0.00 +0.247 C ATOM 10 N LIG 1 -3.147 -1.944 0.142 0.00 0.00 -0.294 N ATOM 11 C LIG 1 -3.479 -0.709 -0.589 0.00 0.00 +0.132 C ATOM 12 C LIG 1 -4.996 -0.487 -0.753 0.00 0.00 +0.117 C ATOM 13 N LIG 1 -5.742 -0.570 0.548 0.00 0.00 -0.307 N ATOM 14 C LIG 1 -5.012 -1.251 1.653 0.00 0.00 +0.126 C ATOM 15 C LIG 1 -4.111 -2.387 1.150 0.00 0.00 +0.127 C ATOM 16 O LIG 1 -1.845 -3.822 0.454 0.00 0.00 -0.270 OA BRANCH 13 17 ATOM 17 C LIG 1 -6.165 0.698 1.022 0.00 0.00 +0.122 A ATOM 18 N LIG 1 -5.481 1.812 0.684 0.00 0.00 -0.240 NA ATOM 19 C LIG 1 -5.915 2.995 1.175 0.00 0.00 +0.113 A ATOM 20 C LIG 1 -7.009 3.132 2.009 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -7.703 1.984 2.361 0.00 0.00 +0.005 A ATOM 22 C LIG 1 -7.277 0.755 1.864 0.00 0.00 +0.043 A ENDBRANCH 13 17 BRANCH 12 23 ATOM 23 C LIG 1 -5.607 -1.525 -1.722 0.00 0.00 +0.179 C BRANCH 23 24 ATOM 24 O LIG 1 -7.015 -1.309 -1.849 0.00 0.00 -0.393 OA ATOM 25 H LIG 1 -7.303 -1.060 -0.947 0.00 0.00 +0.209 HD ENDBRANCH 23 24 ENDBRANCH 12 23 ENDBRANCH 5 9 BRANCH 3 26 ATOM 26 N LIG 1 1.578 0.412 -1.203 0.00 0.00 -0.341 N ATOM 27 H LIG 1 2.435 0.436 -1.750 0.00 0.00 +0.146 HD BRANCH 26 28 ATOM 28 C LIG 1 1.810 0.820 0.192 0.00 0.00 +0.073 C ATOM 29 C LIG 1 2.453 2.217 0.201 0.00 0.00 +0.041 C ATOM 30 C LIG 1 3.977 2.143 0.187 0.00 0.00 +0.107 C ATOM 31 N LIG 1 4.483 1.386 1.347 0.00 0.00 -0.327 N ATOM 32 C LIG 1 3.553 0.436 1.972 0.00 0.00 +0.107 C ATOM 33 C LIG 1 2.669 -0.223 0.923 0.00 0.00 +0.041 C BRANCH 31 34 ATOM 34 C LIG 1 5.842 1.031 1.228 0.00 0.00 +0.072 A ATOM 35 C LIG 1 6.862 2.012 1.269 0.00 0.00 +0.148 A ATOM 36 C LIG 1 8.217 1.655 1.185 0.00 0.00 +0.048 A ATOM 37 C LIG 1 8.581 0.323 1.008 0.00 0.00 +0.004 A ATOM 38 C LIG 1 7.596 -0.655 0.935 0.00 0.00 +0.002 A ATOM 39 C LIG 1 6.247 -0.304 1.049 0.00 0.00 +0.027 A BRANCH 35 40 ATOM 40 O LIG 1 6.499 3.316 1.511 0.00 0.00 -0.432 OA BRANCH 40 41 ATOM 41 C LIG 1 7.015 4.220 0.547 0.00 0.00 +0.541 C ATOM 42 F LIG 1 6.441 5.429 0.778 0.00 0.00 -0.166 F ATOM 43 F LIG 1 6.621 3.842 -0.697 0.00 0.00 -0.166 F ENDBRANCH 40 41 ENDBRANCH 35 40 ENDBRANCH 31 34 ENDBRANCH 26 28 ENDBRANCH 3 26 TORSDOF 9