REMARK Name = BDB000369 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.951 -0.081 1.707 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.054 -0.849 2.950 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 1.846 -1.491 2.910 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 0.226 -1.426 3.090 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.254 0.891 1.763 0.00 0.00 +0.025 C BRANCH 5 6 ATOM 6 C LIG 1 -1.658 0.221 1.786 0.00 0.00 -0.003 C BRANCH 6 7 ATOM 7 C LIG 1 -2.778 1.209 2.255 0.00 0.00 -0.014 C ATOM 8 C LIG 1 -2.635 1.569 3.740 0.00 0.00 +0.007 C ATOM 9 C LIG 1 -2.869 2.490 1.422 0.00 0.00 +0.007 C ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 -1.974 -0.401 0.400 0.00 0.00 +0.039 C BRANCH 10 15 ATOM 11 C LIG 1 -5.537 -1.560 -0.363 0.00 0.00 +0.162 A ATOM 12 C LIG 1 -5.572 -2.804 0.296 0.00 0.00 +0.162 A ATOM 13 C LIG 1 -4.439 -3.253 0.981 0.00 0.00 +0.049 A ATOM 14 C LIG 1 -3.278 -2.476 1.014 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -3.231 -1.239 0.362 0.00 0.00 -0.043 A ATOM 16 C LIG 1 -4.367 -0.791 -0.328 0.00 0.00 +0.053 A BRANCH 12 17 ATOM 17 O LIG 1 -6.753 -3.500 0.210 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -6.833 -4.749 0.881 0.00 0.00 +0.277 C ENDBRANCH 12 17 BRANCH 11 19 ATOM 19 O LIG 1 -6.691 -1.190 -1.010 0.00 0.00 -0.488 OA BRANCH 19 20 ATOM 20 C LIG 1 -6.734 0.100 -1.615 0.00 0.00 +0.231 C BRANCH 20 21 ATOM 21 C LIG 1 -8.130 0.295 -2.196 0.00 0.00 +0.069 C BRANCH 21 22 ATOM 22 C LIG 1 -8.253 1.635 -2.910 0.00 0.00 +0.163 C BRANCH 22 24 ATOM 23 C LIG 1 -9.989 1.158 -4.470 0.00 0.00 +0.193 C ATOM 24 O LIG 1 -9.593 1.899 -3.323 0.00 0.00 -0.383 OA ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 11 19 ENDBRANCH 10 15 ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 C LIG 1 2.296 0.648 1.382 0.00 0.00 +0.132 C BRANCH 25 26 ATOM 26 O LIG 1 2.237 1.277 0.094 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 1.808 0.652 -0.518 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 2.731 1.681 2.437 0.00 0.00 +0.045 C BRANCH 28 29 ATOM 29 C LIG 1 3.925 2.574 2.045 0.00 0.00 +0.074 C ATOM 30 C LIG 1 4.325 3.463 3.223 0.00 0.00 +0.017 C BRANCH 29 31 ATOM 31 C LIG 1 5.122 1.749 1.583 0.00 0.00 +0.216 C ATOM 32 N LIG 1 5.097 1.468 0.233 0.00 0.00 -0.314 N ATOM 33 H LIG 1 4.190 1.575 -0.219 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 5.999 1.346 2.340 0.00 0.00 -0.276 OA BRANCH 32 35 ATOM 35 C LIG 1 6.056 0.548 -0.351 0.00 0.00 +0.119 C BRANCH 35 36 ATOM 36 C LIG 1 6.053 0.621 -1.889 0.00 0.00 +0.103 C BRANCH 36 37 ATOM 37 N LIG 1 6.986 -0.264 -2.597 0.00 0.00 -0.301 NA ATOM 38 C LIG 1 8.400 0.040 -2.348 0.00 0.00 +0.084 C ATOM 39 C LIG 1 9.143 -1.064 -1.597 0.00 0.00 +0.015 C ATOM 40 C LIG 1 9.053 -2.402 -2.329 0.00 0.00 +0.002 C ATOM 41 C LIG 1 7.734 -2.568 -3.084 0.00 0.00 +0.015 C ATOM 42 C LIG 1 6.635 -1.683 -2.498 0.00 0.00 +0.084 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 20