REMARK Name = BDB036702 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.914 0.376 -1.962 0.00 0.00 +0.142 A ATOM 2 C LIG 1 3.420 0.099 -0.661 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.683 0.483 0.470 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.470 1.128 0.242 0.00 0.00 +0.171 A ATOM 5 C LIG 1 0.953 1.412 -1.006 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -0.280 2.058 -0.724 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -0.488 2.155 0.592 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 0.609 1.568 1.196 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.683 1.028 -2.146 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.364 0.339 -4.312 0.00 0.00 +0.277 C ATOM 11 O LIG 1 3.715 -0.065 -2.995 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 4.691 -0.526 -0.566 0.00 0.00 -0.297 N ATOM 13 H LIG 1 4.901 -1.038 -1.426 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 5.558 -0.593 0.468 0.00 0.00 +0.119 A ATOM 15 N LIG 1 5.649 0.349 1.460 0.00 0.00 -0.264 N ATOM 16 H LIG 1 5.114 1.203 1.551 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 6.596 0.087 2.379 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 7.164 -1.027 1.916 0.00 0.00 +0.068 A ATOM 19 C LIG 1 6.571 -1.488 0.726 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 8.341 -1.736 2.634 0.00 0.00 +0.040 C ATOM 21 C LIG 1 9.665 -1.871 1.926 0.00 0.00 +0.010 C ATOM 22 C LIG 1 9.528 -0.920 3.078 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -1.166 2.508 -1.693 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -1.047 2.226 -2.660 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -2.696 3.103 -1.364 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -3.371 3.172 -2.647 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.525 4.296 -0.565 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.493 1.814 -0.443 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -3.466 0.502 -0.941 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -4.035 -0.546 -0.210 0.00 0.00 +0.061 A ATOM 31 C LIG 1 -4.699 -0.277 0.989 0.00 0.00 +0.044 A ATOM 32 C LIG 1 -4.757 1.034 1.473 0.00 0.00 +0.061 A ATOM 33 C LIG 1 -4.148 2.076 0.764 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -5.327 -1.357 1.792 0.00 0.00 +0.247 C ATOM 35 N LIG 1 -5.900 -2.408 1.105 0.00 0.00 -0.292 N ATOM 36 C LIG 1 -6.740 -3.445 1.706 0.00 0.00 +0.146 C ATOM 37 C LIG 1 -7.797 -3.110 0.647 0.00 0.00 +0.200 C ATOM 38 F LIG 1 -8.355 -4.160 -0.001 0.00 0.00 -0.242 F ATOM 39 C LIG 1 -6.700 -2.354 -0.118 0.00 0.00 +0.146 C ATOM 40 O LIG 1 -5.312 -1.283 3.016 0.00 0.00 -0.270 OA ENDBRANCH 31 34 BRANCH 29 41 ATOM 41 O LIG 1 -2.823 0.209 -2.118 0.00 0.00 -0.493 OA ATOM 42 C LIG 1 -3.758 -0.160 -3.136 0.00 0.00 +0.277 C ENDBRANCH 29 41 BRANCH 33 43 ATOM 43 O LIG 1 -4.322 3.352 1.222 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -3.553 3.596 2.402 0.00 0.00 +0.277 C ENDBRANCH 33 43 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10