REMARK Name = BDB044222 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.503 0.515 -1.147 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.813 -0.043 -0.492 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.559 -0.455 -0.883 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.481 -1.311 -1.425 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 3.040 1.130 -0.193 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.912 -1.139 -0.551 0.00 0.00 +0.162 C BRANCH 6 7 ATOM 7 N LIG 1 5.184 -0.557 -0.143 0.00 0.00 -0.270 N ATOM 8 H LIG 1 5.661 0.031 -0.812 0.00 0.00 +0.153 HD ATOM 9 C LIG 1 5.472 -0.211 1.143 0.00 0.00 +0.401 C ATOM 10 O LIG 1 4.840 -0.541 2.132 0.00 0.00 -0.226 OA BRANCH 9 11 ATOM 11 O LIG 1 6.582 0.564 1.131 0.00 0.00 -0.445 OA BRANCH 11 12 ATOM 12 C LIG 1 7.120 1.100 2.366 0.00 0.00 +0.107 C ATOM 13 C LIG 1 8.353 1.908 1.933 0.00 0.00 +0.055 C ATOM 14 C LIG 1 7.576 -0.019 3.309 0.00 0.00 +0.055 C ATOM 15 C LIG 1 6.125 2.050 3.041 0.00 0.00 +0.055 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 16 ATOM 16 C LIG 1 3.519 -2.443 0.173 0.00 0.00 +0.035 C BRANCH 16 18 ATOM 17 C LIG 1 4.542 -4.036 -1.547 0.00 0.00 +0.007 C ATOM 18 C LIG 1 4.412 -3.681 -0.066 0.00 0.00 -0.015 C ATOM 19 C LIG 1 5.792 -3.580 0.582 0.00 0.00 +0.007 C ENDBRANCH 16 18 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 C LIG 1 -0.863 -0.197 -1.123 0.00 0.00 +0.234 C ATOM 21 N LIG 1 -1.942 0.662 -0.976 0.00 0.00 -0.308 N ATOM 22 H LIG 1 -1.740 1.577 -0.597 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 -0.987 -1.413 -1.259 0.00 0.00 -0.274 OA BRANCH 21 24 ATOM 24 C LIG 1 -3.321 0.152 -0.884 0.00 0.00 +0.104 C BRANCH 24 25 ATOM 25 C LIG 1 -4.333 1.176 -1.481 0.00 0.00 +0.163 C BRANCH 25 26 ATOM 26 O LIG 1 -5.502 0.475 -1.943 0.00 0.00 -0.387 OA ATOM 27 H LIG 1 -6.168 0.576 -1.232 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -4.812 2.374 -0.619 0.00 0.00 +0.145 C BRANCH 28 29 ATOM 29 O LIG 1 -5.699 1.894 0.397 0.00 0.00 -0.389 OA ATOM 30 H LIG 1 -5.351 2.138 1.272 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 -3.691 3.249 -0.044 0.00 0.00 +0.037 C BRANCH 31 32 ATOM 32 C LIG 1 -4.174 4.540 0.653 0.00 0.00 -0.015 C ATOM 33 C LIG 1 -4.860 5.507 -0.314 0.00 0.00 +0.007 C ATOM 34 C LIG 1 -2.984 5.241 1.316 0.00 0.00 +0.007 C ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 25 28 ENDBRANCH 24 25 BRANCH 24 35 ATOM 35 C LIG 1 -3.595 -0.360 0.548 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 -4.853 -1.232 0.745 0.00 0.00 -0.009 C ATOM 37 C LIG 1 -4.795 -2.538 -0.063 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -5.998 -3.438 0.215 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -6.162 -3.724 1.702 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -6.235 -2.434 2.511 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -5.028 -1.538 2.245 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 24 35 ENDBRANCH 21 24 ENDBRANCH 1 20 BRANCH 1 42 ATOM 42 C LIG 1 0.700 1.252 -2.482 0.00 0.00 +0.088 C BRANCH 42 43 ATOM 43 C LIG 1 0.715 0.333 -3.659 0.00 0.00 +0.061 A ATOM 44 N LIG 1 1.800 -0.480 -3.904 0.00 0.00 -0.241 NA ATOM 45 C LIG 1 1.483 -1.176 -4.970 0.00 0.00 +0.196 A ATOM 46 N LIG 1 0.237 -0.853 -5.427 0.00 0.00 -0.351 N ATOM 47 H LIG 1 -0.229 -1.268 -6.223 0.00 0.00 +0.166 HD ATOM 48 C LIG 1 -0.266 0.115 -4.603 0.00 0.00 +0.107 A ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 19