REMARK Name = BDB040163 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.706 0.020 1.256 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.352 1.364 1.530 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.043 1.847 1.334 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.095 0.939 0.874 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.358 1.133 0.577 0.00 0.00 +0.151 C ATOM 6 N LIG 1 -0.786 -0.181 0.130 0.00 0.00 -0.248 N ATOM 7 C LIG 1 0.255 -1.104 0.142 0.00 0.00 +0.253 C ATOM 8 O LIG 1 0.313 -2.279 -0.169 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.444 -0.383 0.618 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.727 -0.870 0.797 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.125 -0.477 -0.204 0.00 0.00 +0.132 A ATOM 12 N LIG 1 -2.474 -1.749 -0.453 0.00 0.00 -0.198 NA ATOM 13 C LIG 1 -3.763 -2.035 -0.704 0.00 0.00 +0.217 A ATOM 14 C LIG 1 -4.757 -1.066 -0.735 0.00 0.00 +0.071 A ATOM 15 C LIG 1 -4.438 0.281 -0.506 0.00 0.00 -0.028 A ATOM 16 C LIG 1 -3.076 0.542 -0.256 0.00 0.00 +0.048 A BRANCH 15 17 ATOM 17 C LIG 1 -5.532 1.456 -0.523 0.00 0.00 +0.049 C ATOM 18 C LIG 1 -5.277 2.659 -1.478 0.00 0.00 +0.174 C ATOM 19 O LIG 1 -6.682 2.670 -1.859 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -6.772 1.275 -1.450 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 -5.979 1.847 0.906 0.00 0.00 +0.092 C BRANCH 21 22 ATOM 22 C LIG 1 -4.993 2.701 1.631 0.00 0.00 +0.134 A ATOM 23 N LIG 1 -5.152 4.034 1.921 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -6.295 4.864 1.653 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -4.002 4.432 2.530 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -3.184 3.412 2.629 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -3.821 2.317 2.097 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 13 28 ATOM 28 O LIG 1 -3.973 -3.354 -0.989 0.00 0.00 -0.473 OA BRANCH 28 29 ATOM 29 C LIG 1 -5.201 -3.919 -0.556 0.00 0.00 +0.175 C ATOM 30 C LIG 1 -6.146 -4.151 -1.733 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -7.078 -5.263 -1.266 0.00 0.00 +0.004 C ATOM 32 C LIG 1 -6.327 -6.007 -0.161 0.00 0.00 +0.004 C ATOM 33 C LIG 1 -4.957 -5.346 -0.074 0.00 0.00 +0.044 C ENDBRANCH 28 29 ENDBRANCH 13 28 ENDBRANCH 6 11 BRANCH 3 34 ATOM 34 C LIG 1 1.692 3.276 1.650 0.00 0.00 +0.418 C ATOM 35 F LIG 1 0.712 3.771 0.845 0.00 0.00 -0.166 F ATOM 36 F LIG 1 1.241 3.427 2.925 0.00 0.00 -0.166 F ATOM 37 F LIG 1 2.743 4.133 1.520 0.00 0.00 -0.166 F ENDBRANCH 3 34 BRANCH 1 38 ATOM 38 C LIG 1 5.133 -0.451 1.469 0.00 0.00 +0.120 C BRANCH 38 40 ATOM 39 C LIG 1 6.050 -0.004 -0.767 0.00 0.00 +0.074 C ATOM 40 N LIG 1 6.111 0.331 0.688 0.00 0.00 -0.293 NA ATOM 41 C LIG 1 7.471 0.118 1.231 0.00 0.00 +0.100 C ATOM 42 C LIG 1 8.145 -1.216 0.845 0.00 0.00 +0.099 C ATOM 43 N LIG 1 8.185 -1.400 -0.612 0.00 0.00 -0.303 NA ATOM 44 C LIG 1 8.807 -2.674 -0.964 0.00 0.00 +0.105 C ATOM 45 C LIG 1 6.823 -1.306 -1.160 0.00 0.00 +0.103 C BRANCH 39 47 ATOM 46 C LIG 1 7.815 1.741 -1.669 0.00 0.00 +0.009 C ATOM 47 C LIG 1 6.383 1.208 -1.701 0.00 0.00 +0.001 C ATOM 48 C LIG 1 5.409 2.370 -1.465 0.00 0.00 +0.009 C ENDBRANCH 39 47 ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 10