REMARK Name = BDB045194 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.595 0.889 -0.622 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.340 1.450 -0.881 0.00 0.00 +0.049 A ATOM 3 C LIG 1 -0.260 1.336 -2.144 0.00 0.00 -0.044 A ATOM 4 C LIG 1 0.415 0.640 -3.152 0.00 0.00 +0.004 A ATOM 5 C LIG 1 1.668 0.082 -2.901 0.00 0.00 +0.004 A ATOM 6 C LIG 1 2.258 0.206 -1.641 0.00 0.00 +0.045 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.051 1.091 0.652 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 3.276 0.465 1.042 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 4.473 1.354 0.708 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 6.606 2.083 3.218 0.00 0.00 +0.088 C ATOM 11 C LIG 1 6.601 1.061 2.158 0.00 0.00 +0.126 A ATOM 12 C LIG 1 5.755 0.735 1.120 0.00 0.00 +0.086 A ATOM 13 N LIG 1 6.270 -0.339 0.428 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 7.398 -0.622 1.054 0.00 0.00 +0.228 A ATOM 15 O LIG 1 7.660 0.198 2.122 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 8.377 -1.667 0.767 0.00 0.00 +0.037 A ATOM 17 C LIG 1 8.162 -2.541 -0.310 0.00 0.00 +0.013 A ATOM 18 C LIG 1 9.080 -3.551 -0.609 0.00 0.00 +0.001 A ATOM 19 C LIG 1 10.226 -3.701 0.168 0.00 0.00 +0.000 A ATOM 20 C LIG 1 10.456 -2.843 1.241 0.00 0.00 +0.001 A ATOM 21 C LIG 1 9.537 -1.832 1.539 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 22 ATOM 22 C LIG 1 -1.623 1.926 -2.398 0.00 0.00 +0.035 C BRANCH 22 23 ATOM 23 C LIG 1 -2.736 0.914 -2.100 0.00 0.00 +0.010 C BRANCH 23 24 ATOM 24 C LIG 1 -4.143 1.498 -2.340 0.00 0.00 +0.022 C ATOM 25 C LIG 1 -4.579 2.473 -1.221 0.00 0.00 +0.119 C ATOM 26 C LIG 1 -5.224 1.576 -0.168 0.00 0.00 +0.126 C ATOM 27 N LIG 1 -5.600 0.366 -0.870 0.00 0.00 -0.266 N ATOM 28 C LIG 1 -6.338 -0.668 -0.340 0.00 0.00 +0.408 C ATOM 29 O LIG 1 -6.683 -1.648 -0.991 0.00 0.00 -0.226 OA ATOM 30 C LIG 1 -5.210 0.398 -2.263 0.00 0.00 +0.115 C BRANCH 25 31 ATOM 31 C LIG 1 -5.583 3.495 -1.715 0.00 0.00 +0.310 C ATOM 32 O LIG 1 -6.185 3.431 -2.775 0.00 0.00 -0.251 OA BRANCH 31 33 ATOM 33 O LIG 1 -5.754 4.529 -0.859 0.00 0.00 -0.480 OA ATOM 34 H LIG 1 -5.204 4.505 -0.054 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 25 31 BRANCH 28 35 ATOM 35 O LIG 1 -6.622 -0.453 1.005 0.00 0.00 -0.411 OA BRANCH 35 36 ATOM 36 C LIG 1 -7.393 -1.453 1.603 0.00 0.00 +0.133 A ATOM 37 C LIG 1 -8.764 -1.520 1.359 0.00 0.00 +0.046 A ATOM 38 C LIG 1 -9.523 -2.492 2.011 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -8.911 -3.373 2.906 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -7.539 -3.283 3.155 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -6.775 -2.314 2.507 0.00 0.00 +0.046 A ENDBRANCH 35 36 ENDBRANCH 28 35 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 12