REMARK Name = BDB061688 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.285 -0.255 -0.217 0.00 0.00 +0.197 C ATOM 2 C LIG 1 1.948 0.221 -1.639 0.00 0.00 +0.237 C ATOM 3 O LIG 1 2.716 0.029 -2.586 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 0.721 0.767 -1.888 0.00 0.00 -0.302 N ATOM 5 H LIG 1 0.660 1.137 -2.836 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -0.196 1.408 -0.925 0.00 0.00 +0.169 C ATOM 7 C LIG 1 -1.631 0.944 -1.216 0.00 0.00 +0.101 C ATOM 8 S LIG 1 -2.862 1.383 0.060 0.00 0.00 -0.154 S ATOM 9 C LIG 1 -2.368 0.300 1.447 0.00 0.00 +0.105 C ATOM 10 C LIG 1 -2.304 -1.193 1.158 0.00 0.00 -0.016 A ATOM 11 C LIG 1 -1.110 -1.925 1.405 0.00 0.00 +0.064 A ATOM 12 C LIG 1 -1.033 -3.304 1.150 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -2.128 -3.983 0.638 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -3.316 -3.294 0.417 0.00 0.00 +0.009 A ATOM 15 C LIG 1 0.083 -1.306 2.043 0.00 0.00 +0.340 C ATOM 16 O LIG 1 -0.024 -0.609 3.041 0.00 0.00 -0.245 OA ATOM 17 O LIG 1 1.283 -1.639 1.508 0.00 0.00 -0.459 OA ATOM 18 C LIG 1 -3.438 -1.914 0.687 0.00 0.00 -0.013 A ATOM 19 C LIG 1 1.502 -1.539 0.080 0.00 0.00 +0.264 C ENDROOT BRANCH 18 20 ATOM 20 C LIG 1 -4.769 -1.309 0.494 0.00 0.00 -0.017 A ATOM 21 C LIG 1 -5.540 -0.895 1.593 0.00 0.00 +0.021 A ATOM 22 C LIG 1 -6.817 -0.314 1.433 0.00 0.00 +0.069 A ATOM 23 C LIG 1 -7.338 -0.195 0.134 0.00 0.00 +0.070 A ATOM 24 C LIG 1 -6.575 -0.601 -0.971 0.00 0.00 +0.016 A ATOM 25 C LIG 1 -5.307 -1.157 -0.790 0.00 0.00 +0.009 A BRANCH 22 26 ATOM 26 C LIG 1 -7.561 0.170 2.651 0.00 0.00 +0.418 C ATOM 27 F LIG 1 -8.190 1.364 2.475 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -6.727 0.372 3.717 0.00 0.00 -0.166 F ATOM 29 F LIG 1 -8.494 -0.713 3.098 0.00 0.00 -0.166 F ENDBRANCH 22 26 BRANCH 23 30 ATOM 30 C LIG 1 -8.680 0.351 -0.165 0.00 0.00 +0.337 C ATOM 31 O LIG 1 -8.984 1.008 -1.141 0.00 0.00 -0.245 OA BRANCH 30 32 ATOM 32 O LIG 1 -9.587 -0.051 0.736 0.00 0.00 -0.477 OA ATOM 33 H LIG 1 -10.433 0.341 0.429 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 23 30 ENDBRANCH 18 20 BRANCH 6 34 ATOM 34 C LIG 1 -0.072 2.926 -1.185 0.00 0.00 +0.236 C ATOM 35 N LIG 1 0.102 3.790 -0.114 0.00 0.00 -0.306 N ATOM 36 C LIG 1 0.306 3.389 1.270 0.00 0.00 +0.131 C ATOM 37 C LIG 1 0.030 5.224 -0.352 0.00 0.00 +0.131 C ATOM 38 O LIG 1 -0.135 3.331 -2.352 0.00 0.00 -0.274 OA ENDBRANCH 6 34 BRANCH 1 40 ATOM 39 C LIG 1 4.561 0.552 0.284 0.00 0.00 +0.234 C ATOM 40 N LIG 1 3.728 -0.461 -0.146 0.00 0.00 -0.300 N ATOM 41 H LIG 1 4.142 -1.072 -0.842 0.00 0.00 +0.150 HD ATOM 42 O LIG 1 4.140 1.571 0.830 0.00 0.00 -0.274 OA BRANCH 39 46 ATOM 43 C LIG 1 6.949 -3.325 -0.522 0.00 0.00 +0.109 C ATOM 44 C LIG 1 6.502 -2.048 0.142 0.00 0.00 +0.213 C ATOM 45 N LIG 1 6.388 -0.936 -0.667 0.00 0.00 -0.290 N ATOM 46 C LIG 1 6.047 0.376 -0.087 0.00 0.00 +0.162 C ATOM 47 C LIG 1 6.394 1.377 -1.198 0.00 0.00 +0.033 C ATOM 48 C LIG 1 7.438 0.653 -2.034 0.00 0.00 +0.021 C ATOM 49 C LIG 1 6.964 -0.790 -1.995 0.00 0.00 +0.108 C ATOM 50 O LIG 1 6.237 -2.019 1.341 0.00 0.00 -0.276 OA ENDBRANCH 39 46 ENDBRANCH 1 40 TORSDOF 7