REMARK Name = BDB000729 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.333 -0.715 0.522 0.00 0.00 -0.266 N ATOM 2 H LIG 1 -0.945 -1.510 0.688 0.00 0.00 +0.157 HD ATOM 3 C LIG 1 -0.911 0.537 0.490 0.00 0.00 +0.256 C ATOM 4 O LIG 1 -0.337 1.602 0.297 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.377 0.508 0.716 0.00 0.00 +0.124 A ATOM 6 C LIG 1 -3.213 -0.712 0.881 0.00 0.00 +0.284 A ATOM 7 O LIG 1 -2.738 -1.841 0.889 0.00 0.00 -0.265 OA ATOM 8 N LIG 1 -4.532 -0.288 1.087 0.00 0.00 -0.216 N ATOM 9 N LIG 1 -4.564 1.125 1.012 0.00 0.00 -0.278 N ATOM 10 C LIG 1 -3.236 1.539 0.831 0.00 0.00 +0.051 A ATOM 11 C LIG 1 -2.893 2.997 0.809 0.00 0.00 +0.066 C BRANCH 8 12 ATOM 12 C LIG 1 -5.509 -1.025 1.804 0.00 0.00 +0.067 A ATOM 13 C LIG 1 -5.558 -2.423 1.706 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -6.523 -3.160 2.401 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -7.450 -2.509 3.210 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -7.410 -1.123 3.328 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -6.446 -0.388 2.631 0.00 0.00 +0.028 A ENDBRANCH 8 12 BRANCH 9 18 ATOM 18 C LIG 1 -5.669 1.725 0.213 0.00 0.00 +0.176 C BRANCH 18 19 ATOM 19 C LIG 1 -5.628 1.512 -1.331 0.00 0.00 +0.080 C ATOM 20 C LIG 1 -6.837 2.236 -1.945 0.00 0.00 +0.043 C ATOM 21 C LIG 1 -5.663 0.042 -1.754 0.00 0.00 +0.043 C BRANCH 19 22 ATOM 22 O LIG 1 -4.460 2.122 -1.892 0.00 0.00 -0.387 OA ATOM 23 H LIG 1 -4.431 1.917 -2.843 0.00 0.00 +0.210 HD ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 9 18 ENDBRANCH 3 5 BRANCH 1 27 ATOM 24 C LIG 1 3.679 -1.674 0.016 0.00 0.00 +0.147 A ATOM 25 C LIG 1 3.213 -0.371 -0.065 0.00 0.00 +0.159 A ATOM 26 N LIG 1 1.915 -0.024 0.101 0.00 0.00 -0.236 NA ATOM 27 C LIG 1 1.024 -1.002 0.339 0.00 0.00 +0.125 A ATOM 28 C LIG 1 1.404 -2.340 0.412 0.00 0.00 +0.047 A ATOM 29 C LIG 1 2.747 -2.678 0.244 0.00 0.00 +0.051 A BRANCH 24 30 ATOM 30 O LIG 1 4.983 -2.061 -0.168 0.00 0.00 -0.454 OA BRANCH 30 35 ATOM 31 C LIG 1 8.864 0.297 -2.409 0.00 0.00 +0.122 A ATOM 32 C LIG 1 8.881 0.618 -1.050 0.00 0.00 +0.074 A ATOM 33 C LIG 1 7.928 0.121 -0.167 0.00 0.00 +0.078 A ATOM 34 C LIG 1 6.918 -0.726 -0.663 0.00 0.00 +0.043 A ATOM 35 C LIG 1 5.968 -1.197 0.263 0.00 0.00 +0.139 A ATOM 36 C LIG 1 6.059 -0.862 1.610 0.00 0.00 +0.066 A ATOM 37 C LIG 1 7.087 -0.026 1.987 0.00 0.00 +0.115 A ATOM 38 C LIG 1 6.898 -1.053 -2.034 0.00 0.00 +0.017 A ATOM 39 N LIG 1 8.007 0.467 1.131 0.00 0.00 -0.255 NA ATOM 40 C LIG 1 7.866 -0.542 -2.896 0.00 0.00 +0.046 A BRANCH 31 42 ATOM 41 C LIG 1 10.782 1.612 -2.906 0.00 0.00 +0.277 C ATOM 42 O LIG 1 9.754 0.734 -3.351 0.00 0.00 -0.495 OA ENDBRANCH 31 42 ENDBRANCH 30 35 ENDBRANCH 24 30 ENDBRANCH 1 27 TORSDOF 9