REMARK Name = BDB057872 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.128 -0.109 0.639 0.00 0.00 +0.234 C ATOM 2 C LIG 1 -0.194 -1.263 0.902 0.00 0.00 +0.196 C ATOM 3 C LIG 1 -0.535 -2.684 0.518 0.00 0.00 +0.108 C ATOM 4 C LIG 1 -1.909 -2.978 -0.094 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -1.753 -4.196 -1.049 0.00 0.00 +0.012 C ATOM 6 C LIG 1 -1.038 -5.390 -0.410 0.00 0.00 +0.032 C ATOM 7 C LIG 1 0.321 -5.001 0.174 0.00 0.00 +0.117 C ATOM 8 C LIG 1 -2.889 -3.331 1.056 0.00 0.00 +0.015 C ATOM 9 C LIG 1 -2.429 -1.720 -0.903 0.00 0.00 +0.027 C ATOM 10 C LIG 1 -3.752 -1.992 -1.666 0.00 0.00 +0.009 C ATOM 11 C LIG 1 -4.538 -0.716 -1.970 0.00 0.00 +0.012 C ATOM 12 C LIG 1 -4.839 0.075 -0.682 0.00 0.00 -0.007 C ATOM 13 C LIG 1 -3.553 0.308 0.095 0.00 0.00 -0.060 C ATOM 14 C LIG 1 -3.623 1.636 0.813 0.00 0.00 +0.032 C ATOM 15 C LIG 1 -4.917 2.283 0.316 0.00 0.00 +0.009 C ATOM 16 C LIG 1 -5.832 -0.691 0.211 0.00 0.00 +0.016 C ATOM 17 C LIG 1 -5.240 1.545 -0.992 0.00 0.00 +0.006 C ATOM 18 C LIG 1 0.197 -3.834 1.154 0.00 0.00 +0.069 C ATOM 19 O LIG 1 0.337 -1.879 -0.291 0.00 0.00 -0.360 OA ATOM 20 C LIG 1 -2.452 -0.465 -0.028 0.00 0.00 -0.024 C ENDROOT BRANCH 17 21 ATOM 21 C LIG 1 -6.643 1.825 -1.594 0.00 0.00 +0.012 C ATOM 22 C LIG 1 -6.652 3.204 -2.279 0.00 0.00 +0.012 C BRANCH 21 23 ATOM 23 C LIG 1 -7.816 1.645 -0.649 0.00 0.00 -0.027 C ATOM 24 C LIG 1 -8.432 2.604 0.064 0.00 0.00 -0.027 C BRANCH 24 25 ATOM 25 C LIG 1 -9.627 2.449 0.991 0.00 0.00 +0.011 C ATOM 26 C LIG 1 -10.014 0.994 1.290 0.00 0.00 +0.012 C BRANCH 25 27 ATOM 27 C LIG 1 -10.817 3.315 0.481 0.00 0.00 -0.011 C ATOM 28 C LIG 1 -11.401 2.835 -0.853 0.00 0.00 +0.008 C ATOM 29 C LIG 1 -11.937 3.425 1.522 0.00 0.00 +0.008 C ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 21 23 ENDBRANCH 17 21 BRANCH 7 30 ATOM 30 O LIG 1 0.877 -6.121 0.858 0.00 0.00 -0.392 OA ATOM 31 H LIG 1 0.996 -6.831 0.203 0.00 0.00 +0.210 HD ENDBRANCH 7 30 BRANCH 1 32 ATOM 32 O LIG 1 -0.467 0.818 -0.244 0.00 0.00 -0.454 OA BRANCH 32 33 ATOM 33 C LIG 1 0.394 1.683 0.356 0.00 0.00 +0.308 C ATOM 34 O LIG 1 0.587 1.760 1.561 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 C LIG 1 1.069 2.524 -0.703 0.00 0.00 +0.120 C BRANCH 35 36 ATOM 36 C LIG 1 2.016 3.582 -0.136 0.00 0.00 +0.011 C BRANCH 36 37 ATOM 37 C LIG 1 3.296 3.045 0.517 0.00 0.00 +0.001 C BRANCH 37 38 ATOM 38 C LIG 1 4.213 2.286 -0.447 0.00 0.00 +0.000 C BRANCH 38 39 ATOM 39 C LIG 1 5.521 1.891 0.243 0.00 0.00 +0.000 C BRANCH 39 40 ATOM 40 C LIG 1 6.532 1.219 -0.693 0.00 0.00 +0.004 C BRANCH 40 41 ATOM 41 C LIG 1 6.074 -0.088 -1.348 0.00 0.00 +0.027 C BRANCH 41 43 ATOM 42 C LIG 1 6.428 -2.223 0.009 0.00 0.00 -0.027 C ATOM 43 C LIG 1 5.702 -1.154 -0.358 0.00 0.00 -0.031 C BRANCH 42 44 ATOM 44 C LIG 1 7.800 -2.615 -0.462 0.00 0.00 +0.053 C BRANCH 44 46 ATOM 45 C LIG 1 9.835 -1.829 0.872 0.00 0.00 -0.031 C ATOM 46 C LIG 1 8.777 -2.635 0.679 0.00 0.00 -0.027 C BRANCH 45 47 ATOM 47 C LIG 1 10.273 -0.675 0.012 0.00 0.00 +0.027 C BRANCH 47 48 ATOM 48 C LIG 1 11.506 -0.992 -0.842 0.00 0.00 +0.004 C BRANCH 48 49 ATOM 49 C LIG 1 12.807 -1.229 -0.063 0.00 0.00 +0.000 C BRANCH 49 51 ATOM 50 C LIG 1 13.066 1.105 0.970 0.00 0.00 +0.004 C ATOM 51 C LIG 1 13.684 0.014 0.113 0.00 0.00 -0.003 C ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 45 47 ENDBRANCH 44 46 ENDBRANCH 42 44 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 21