REMARK Name = BDB004385 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.024 0.871 0.227 0.00 0.00 +0.118 C ATOM 2 C LIG 1 -0.554 -0.511 0.711 0.00 0.00 +0.141 C ATOM 3 C LIG 1 0.969 -0.574 0.450 0.00 0.00 +0.118 C ATOM 4 C LIG 1 1.258 -0.402 -1.057 0.00 0.00 +0.096 C ATOM 5 N LIG 1 0.088 -0.005 -1.856 0.00 0.00 -0.314 NA ATOM 6 H LIG 1 0.388 0.260 -2.797 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -0.700 1.086 -1.260 0.00 0.00 +0.096 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 -3.360 0.133 0.305 0.00 0.00 -0.310 N ATOM 9 H LIG 1 -2.953 -0.790 0.137 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -2.488 1.171 0.514 0.00 0.00 +0.220 C ATOM 11 O LIG 1 -2.849 2.301 0.835 0.00 0.00 -0.275 OA BRANCH 8 12 ATOM 12 C LIG 1 -4.806 0.235 0.547 0.00 0.00 +0.099 C BRANCH 12 13 ATOM 13 C LIG 1 -5.479 1.006 -0.609 0.00 0.00 +0.182 C BRANCH 13 14 ATOM 14 O LIG 1 -6.669 1.652 -0.153 0.00 0.00 -0.378 OA BRANCH 14 16 ATOM 15 C LIG 1 -7.780 2.042 -2.295 0.00 0.00 +0.034 C ATOM 16 C LIG 1 -7.161 2.646 -1.048 0.00 0.00 +0.156 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 12 13 BRANCH 12 17 ATOM 17 C LIG 1 -5.355 -1.194 0.760 0.00 0.00 +0.027 C BRANCH 17 18 ATOM 18 C LIG 1 -6.788 -1.399 1.290 0.00 0.00 -0.015 C ATOM 19 C LIG 1 -7.851 -1.373 0.192 0.00 0.00 +0.007 C ATOM 20 C LIG 1 -7.154 -0.469 2.445 0.00 0.00 +0.007 C ENDBRANCH 17 18 ENDBRANCH 12 17 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 3 21 ATOM 21 C LIG 1 1.616 -1.836 1.049 0.00 0.00 +0.228 C ATOM 22 N LIG 1 2.982 -2.057 0.841 0.00 0.00 -0.253 N ATOM 23 O LIG 1 0.922 -2.652 1.664 0.00 0.00 -0.275 OA BRANCH 22 24 ATOM 24 C LIG 1 3.930 -1.050 0.513 0.00 0.00 +0.128 A ATOM 25 N LIG 1 4.854 -1.331 -0.429 0.00 0.00 -0.240 NA ATOM 26 C LIG 1 5.779 -0.384 -0.725 0.00 0.00 +0.119 A ATOM 27 C LIG 1 5.860 0.866 -0.117 0.00 0.00 +0.002 A ATOM 28 C LIG 1 4.903 1.123 0.872 0.00 0.00 +0.011 A ATOM 29 C LIG 1 3.945 0.160 1.199 0.00 0.00 +0.044 A BRANCH 27 30 ATOM 30 C LIG 1 6.926 1.893 -0.515 0.00 0.00 +0.090 C ATOM 31 C LIG 1 7.674 2.394 0.736 0.00 0.00 +0.046 C ATOM 32 C LIG 1 6.226 3.061 -1.237 0.00 0.00 +0.046 C BRANCH 30 33 ATOM 33 O LIG 1 7.871 1.220 -1.373 0.00 0.00 -0.372 OA ATOM 34 C LIG 1 8.772 2.023 -2.121 0.00 0.00 +0.195 C ENDBRANCH 30 33 ENDBRANCH 27 30 ENDBRANCH 22 24 BRANCH 22 35 ATOM 35 C LIG 1 3.442 -3.433 0.736 0.00 0.00 +0.083 C ATOM 36 C LIG 1 3.305 -4.419 1.872 0.00 0.00 +0.025 C ATOM 37 C LIG 1 4.662 -3.924 1.484 0.00 0.00 +0.025 C ENDBRANCH 22 35 ENDBRANCH 3 21 BRANCH 2 38 ATOM 38 O LIG 1 -1.263 -1.537 -0.008 0.00 0.00 -0.390 OA ATOM 39 H LIG 1 -0.965 -1.469 -0.942 0.00 0.00 +0.210 HD ENDBRANCH 2 38 TORSDOF 13