REMARK Name = BDB026270 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.174 -1.097 0.113 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.339 0.043 0.013 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.052 -0.092 0.048 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.642 -1.359 0.177 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.803 -2.479 0.264 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.323 -3.713 0.364 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.585 -2.357 0.237 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.065 -3.805 -0.500 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.478 -2.361 -0.819 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.403 -1.897 0.246 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.592 -1.265 -0.334 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.758 -0.999 1.240 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.412 -1.211 2.609 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.228 -1.206 1.372 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.574 -0.909 0.083 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.246 -1.459 -1.115 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.120 -1.484 0.198 0.00 0.00 -0.040 C ATOM 18 C LIG 1 3.848 -0.868 -0.982 0.00 0.00 +0.054 C ATOM 19 C LIG 1 5.201 -1.512 -1.314 0.00 0.00 +0.111 C ATOM 20 N LIG 1 6.275 -1.033 -0.438 0.00 0.00 -0.309 N ATOM 21 C LIG 1 6.076 -1.141 1.018 0.00 0.00 +0.111 C ATOM 22 C LIG 1 5.185 -2.309 1.459 0.00 0.00 +0.046 C ATOM 23 C LIG 1 3.707 -2.134 1.221 0.00 0.00 -0.021 C BRANCH 20 24 ATOM 24 C LIG 1 7.154 -0.060 -0.840 0.00 0.00 +0.162 A ATOM 25 S LIG 1 7.473 0.352 -2.498 0.00 0.00 -0.042 S ATOM 26 C LIG 1 8.610 1.524 -2.013 0.00 0.00 +0.110 A ATOM 27 C LIG 1 8.697 1.540 -0.643 0.00 0.00 +0.139 A ATOM 28 N LIG 1 7.879 0.643 0.011 0.00 0.00 -0.232 NA BRANCH 26 29 ATOM 29 C LIG 1 9.352 2.349 -2.902 0.00 0.00 +0.108 C ATOM 30 N LIG 1 9.963 3.027 -3.618 0.00 0.00 -0.190 NA ENDBRANCH 26 29 ENDBRANCH 20 24 ENDBRANCH 4 17 BRANCH 2 31 ATOM 31 N LIG 1 -1.013 1.276 -0.118 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -2.025 1.151 -0.105 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -0.474 2.524 -0.294 0.00 0.00 +0.250 C ATOM 34 O LIG 1 0.710 2.816 -0.399 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -1.513 3.587 -0.433 0.00 0.00 +0.065 A ATOM 36 C LIG 1 -2.452 3.965 0.619 0.00 0.00 +0.073 A ATOM 37 C LIG 1 -3.336 4.957 0.385 0.00 0.00 +0.083 A ATOM 38 C LIG 1 -3.363 5.658 -0.922 0.00 0.00 +0.249 A ATOM 39 O LIG 1 -4.175 6.544 -1.149 0.00 0.00 -0.268 OA ATOM 40 N LIG 1 -2.428 5.245 -1.837 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -2.429 5.738 -2.724 0.00 0.00 +0.168 HD ATOM 42 C LIG 1 -1.518 4.244 -1.605 0.00 0.00 +0.099 A BRANCH 36 43 ATOM 43 C LIG 1 -2.387 3.268 1.941 0.00 0.00 +0.418 C ATOM 44 F LIG 1 -2.854 1.997 1.847 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -1.131 3.205 2.442 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -3.150 3.880 2.885 0.00 0.00 -0.166 F ENDBRANCH 36 43 ENDBRANCH 33 35 ENDBRANCH 2 31 TORSDOF 7