REMARK Name = BDB043875 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.422 1.736 0.420 0.00 0.00 +0.077 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.596 0.606 0.601 0.00 0.00 +0.216 C ATOM 3 N LIG 1 -1.914 0.998 0.528 0.00 0.00 -0.310 N ATOM 4 H LIG 1 -2.121 1.978 0.675 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.273 -0.556 0.823 0.00 0.00 -0.276 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.015 0.058 0.774 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -4.211 0.406 -0.162 0.00 0.00 +0.140 C BRANCH 7 8 ATOM 8 O LIG 1 -4.571 1.776 0.095 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 -3.995 2.336 -0.452 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -3.992 0.213 -1.694 0.00 0.00 +0.045 C BRANCH 10 11 ATOM 11 C LIG 1 -5.329 -0.078 -2.448 0.00 0.00 +0.011 C BRANCH 11 12 ATOM 12 C LIG 1 -6.432 0.997 -2.545 0.00 0.00 -0.017 C ATOM 13 C LIG 1 -5.913 2.378 -2.939 0.00 0.00 +0.007 C ATOM 14 C LIG 1 -7.350 1.061 -1.326 0.00 0.00 +0.007 C ENDBRANCH 11 12 ENDBRANCH 10 11 BRANCH 10 15 ATOM 15 C LIG 1 -2.997 -0.925 -2.014 0.00 0.00 +0.162 C BRANCH 15 16 ATOM 16 O LIG 1 -2.793 -1.025 -3.420 0.00 0.00 -0.395 OA ATOM 17 H LIG 1 -2.096 -1.690 -3.559 0.00 0.00 +0.209 HD ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 -3.396 0.113 2.277 0.00 0.00 +0.028 C BRANCH 18 19 ATOM 19 C LIG 1 -3.789 -1.231 2.932 0.00 0.00 -0.009 C ATOM 20 C LIG 1 -2.578 -2.171 3.109 0.00 0.00 +0.003 C ATOM 21 C LIG 1 -2.959 -3.648 3.233 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -4.330 -3.832 3.865 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -5.431 -3.162 3.041 0.00 0.00 +0.000 C ATOM 24 C LIG 1 -4.949 -1.949 2.239 0.00 0.00 +0.003 C ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 25 C LIG 1 1.866 1.208 0.634 0.00 0.00 +0.046 C BRANCH 25 26 ATOM 26 C LIG 1 2.417 0.252 -0.448 0.00 0.00 +0.136 C BRANCH 26 27 ATOM 27 O LIG 1 2.673 1.021 -1.635 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 3.610 1.290 -1.604 0.00 0.00 +0.210 HD ENDBRANCH 26 27 BRANCH 26 29 ATOM 29 C LIG 1 3.744 -0.467 -0.062 0.00 0.00 +0.109 C BRANCH 29 30 ATOM 30 N LIG 1 4.794 0.526 0.206 0.00 0.00 -0.275 N ATOM 31 H LIG 1 4.622 1.283 0.853 0.00 0.00 +0.152 HD ATOM 32 C LIG 1 6.117 0.243 0.033 0.00 0.00 +0.401 C ATOM 33 O LIG 1 6.553 -0.757 -0.512 0.00 0.00 -0.226 OA BRANCH 32 34 ATOM 34 O LIG 1 6.844 1.243 0.580 0.00 0.00 -0.445 OA BRANCH 34 35 ATOM 35 C LIG 1 8.294 1.197 0.561 0.00 0.00 +0.107 C ATOM 36 C LIG 1 8.823 -0.003 1.356 0.00 0.00 +0.055 C ATOM 37 C LIG 1 8.734 2.487 1.271 0.00 0.00 +0.055 C ATOM 38 C LIG 1 8.835 1.218 -0.872 0.00 0.00 +0.055 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 C LIG 1 3.631 -1.473 1.103 0.00 0.00 +0.060 C BRANCH 39 40 ATOM 40 C LIG 1 2.922 -2.755 0.741 0.00 0.00 -0.046 A ATOM 41 C LIG 1 1.661 -3.051 1.272 0.00 0.00 +0.004 A ATOM 42 C LIG 1 1.012 -4.241 0.936 0.00 0.00 +0.000 A ATOM 43 C LIG 1 1.620 -5.150 0.073 0.00 0.00 +0.000 A ATOM 44 C LIG 1 2.879 -4.869 -0.456 0.00 0.00 +0.000 A ATOM 45 C LIG 1 3.527 -3.678 -0.123 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 29 39 ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 1 25 BRANCH 1 46 ATOM 46 C LIG 1 0.178 2.501 -0.896 0.00 0.00 +0.013 C BRANCH 46 47 ATOM 47 C LIG 1 1.052 3.753 -1.044 0.00 0.00 +0.005 C BRANCH 47 48 ATOM 48 C LIG 1 0.679 4.606 -2.263 0.00 0.00 +0.026 C BRANCH 48 50 ATOM 49 C LIG 1 -0.110 3.720 -4.475 0.00 0.00 +0.004 C ATOM 50 C LIG 1 0.859 3.883 -3.565 0.00 0.00 -0.034 C ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 24