REMARK Name = BDB054190 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.722 -0.203 1.003 0.00 0.00 +0.162 C ATOM 2 C LIG 1 1.563 1.055 0.650 0.00 0.00 +0.020 C ATOM 3 C LIG 1 0.745 2.073 -0.153 0.00 0.00 +0.007 C ATOM 4 C LIG 1 -0.084 2.998 0.746 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -0.654 2.351 2.015 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -1.723 3.253 2.659 0.00 0.00 +0.025 C ATOM 7 C LIG 1 -2.777 2.277 3.176 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -2.735 1.148 2.152 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -1.333 1.091 1.760 0.00 0.00 -0.285 N ATOM 10 C LIG 1 -0.816 -0.056 1.218 0.00 0.00 +0.237 C ATOM 11 O LIG 1 -1.570 -1.005 0.956 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 1.601 -2.386 0.196 0.00 0.00 +0.231 C ATOM 13 N LIG 1 0.845 -1.253 -0.020 0.00 0.00 -0.302 N ATOM 14 H LIG 1 0.048 -1.347 -0.642 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 2.365 -2.513 1.151 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 1.417 -3.482 -0.881 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 N LIG 1 2.584 -4.392 -0.913 0.00 0.00 -0.309 NA ATOM 18 H LIG 1 2.823 -4.608 0.059 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 3.744 -3.760 -1.533 0.00 0.00 +0.101 C ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 0.067 -5.031 0.682 0.00 0.00 +0.006 C ATOM 21 C LIG 1 0.115 -4.264 -0.634 0.00 0.00 +0.025 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 -3.651 1.450 0.948 0.00 0.00 +0.234 C ATOM 23 N LIG 1 -4.939 0.989 1.109 0.00 0.00 -0.303 N ATOM 24 H LIG 1 -5.144 0.339 1.854 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -3.285 2.098 -0.030 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -5.926 1.087 0.047 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 -7.298 1.236 0.697 0.00 0.00 -0.023 A ATOM 28 C LIG 1 -7.835 2.520 0.893 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -9.071 2.687 1.520 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -9.784 1.577 1.965 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -9.262 0.298 1.787 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -8.025 0.127 1.163 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 -5.851 -0.057 -0.967 0.00 0.00 -0.023 A ATOM 34 C LIG 1 -5.072 -1.210 -0.770 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -5.056 -2.233 -1.722 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.814 -2.122 -2.884 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.585 -0.983 -3.103 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.603 0.041 -2.154 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 2.899 0.695 -0.049 0.00 0.00 +0.021 C BRANCH 39 40 ATOM 40 C LIG 1 3.919 1.843 -0.043 0.00 0.00 +0.081 C BRANCH 40 41 ATOM 41 N LIG 1 5.199 1.476 -0.649 0.00 0.00 -0.312 NA ATOM 42 H LIG 1 5.048 0.975 -1.524 0.00 0.00 +0.122 HD BRANCH 41 43 ATOM 43 C LIG 1 6.030 0.653 0.230 0.00 0.00 +0.116 C BRANCH 43 44 ATOM 44 C LIG 1 7.352 0.325 -0.425 0.00 0.00 -0.033 A ATOM 45 C LIG 1 8.263 1.347 -0.739 0.00 0.00 +0.008 A ATOM 46 C LIG 1 9.497 1.057 -1.335 0.00 0.00 -0.050 A ATOM 47 C LIG 1 10.471 2.159 -1.631 0.00 0.00 +0.044 C ATOM 48 C LIG 1 9.829 -0.276 -1.597 0.00 0.00 +0.003 A ATOM 49 C LIG 1 8.932 -1.300 -1.293 0.00 0.00 +0.001 A ATOM 50 C LIG 1 7.698 -1.002 -0.712 0.00 0.00 +0.005 A ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 13