REMARK Name = BDB054786 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.361 -1.419 -0.548 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.173 -2.688 -0.018 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 0.019 -3.439 -0.679 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -1.194 -2.595 0.011 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.887 -1.284 -0.270 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 2.412 -0.158 -0.979 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 2.116 0.652 -0.522 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 2.264 -1.200 1.222 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 3.771 -1.295 1.576 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 4.446 0.074 1.431 0.00 0.00 +0.216 C ATOM 11 N LIG 1 4.725 0.472 0.147 0.00 0.00 -0.314 N ATOM 12 H LIG 1 4.242 -0.024 -0.602 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 4.692 0.769 2.414 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 5.228 1.801 -0.171 0.00 0.00 +0.119 C BRANCH 14 15 ATOM 15 C LIG 1 6.765 1.892 -0.335 0.00 0.00 +0.057 C ATOM 16 C LIG 1 7.258 0.871 -1.374 0.00 0.00 +0.022 C ATOM 17 C LIG 1 7.474 1.657 1.008 0.00 0.00 +0.022 C BRANCH 15 18 ATOM 18 C LIG 1 7.087 3.311 -0.833 0.00 0.00 +0.218 C ATOM 19 O LIG 1 6.238 4.169 -1.055 0.00 0.00 -0.275 OA ATOM 20 N LIG 1 8.401 3.604 -1.055 0.00 0.00 -0.329 N ATOM 21 H LIG 1 8.619 4.553 -1.331 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 9.161 3.005 -0.768 0.00 0.00 +0.145 HD ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 23 ATOM 23 C LIG 1 4.556 -2.448 0.896 0.00 0.00 -0.005 C ATOM 24 C LIG 1 3.905 -3.812 1.165 0.00 0.00 +0.008 C ATOM 25 C LIG 1 6.009 -2.506 1.389 0.00 0.00 +0.008 C ENDBRANCH 9 23 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 26 ATOM 26 C LIG 1 -0.485 -0.223 -0.012 0.00 0.00 +0.106 C BRANCH 26 31 ATOM 27 N LIG 1 -4.701 -0.390 -0.790 0.00 0.00 -0.265 N ATOM 28 C LIG 1 -3.794 -0.871 -1.743 0.00 0.00 +0.234 C ATOM 29 O LIG 1 -4.071 -1.619 -2.681 0.00 0.00 -0.274 OA ATOM 30 C LIG 1 -2.372 -0.313 -1.591 0.00 0.00 +0.181 C ATOM 31 N LIG 1 -1.941 -0.410 -0.187 0.00 0.00 -0.286 NA ATOM 32 C LIG 1 -2.815 0.390 0.718 0.00 0.00 +0.033 C ATOM 33 C LIG 1 -2.231 1.763 1.118 0.00 0.00 +0.029 C ATOM 34 C LIG 1 -3.001 -0.462 1.993 0.00 0.00 +0.029 C ATOM 35 C LIG 1 -4.235 0.668 0.104 0.00 0.00 +0.135 C BRANCH 27 37 ATOM 36 C LIG 1 -7.132 0.055 -0.434 0.00 0.00 +0.145 A ATOM 37 C LIG 1 -6.069 -0.811 -0.758 0.00 0.00 +0.078 A ATOM 38 C LIG 1 -6.388 -2.149 -1.039 0.00 0.00 +0.027 A ATOM 39 C LIG 1 -7.704 -2.618 -0.955 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -8.731 -1.756 -0.585 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -8.446 -0.420 -0.323 0.00 0.00 +0.047 A BRANCH 36 42 ATOM 42 O LIG 1 -6.914 1.399 -0.248 0.00 0.00 -0.464 OA BRANCH 42 43 ATOM 43 C LIG 1 -7.398 2.153 -1.366 0.00 0.00 +0.394 C BRANCH 43 45 ATOM 44 C LIG 1 -9.196 3.409 -2.212 0.00 0.00 +0.198 C ATOM 45 O LIG 1 -8.704 2.663 -1.108 0.00 0.00 -0.347 OA ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 36 42 ENDBRANCH 27 37 ENDBRANCH 26 31 ENDBRANCH 1 26 TORSDOF 16