REMARK Name = BDB010231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.837 -1.489 0.354 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.513 -1.061 0.373 0.00 0.00 +0.130 A ATOM 3 C LIG 1 0.454 -1.775 -0.314 0.00 0.00 +0.185 A ATOM 4 N LIG 1 1.691 -1.235 -0.146 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 1.530 -0.198 0.640 0.00 0.00 +0.202 A ATOM 6 N LIG 1 0.205 -2.870 -1.047 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -1.093 -3.196 -1.054 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.181 0.015 0.885 0.00 0.00 -0.303 N ATOM 9 N LIG 1 -2.099 -2.568 -0.401 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 2.492 0.643 1.113 0.00 0.00 -0.294 N ATOM 11 C LIG 1 3.650 0.925 0.230 0.00 0.00 +0.106 C ATOM 12 C LIG 1 4.331 2.236 0.690 0.00 0.00 +0.027 C ATOM 13 C LIG 1 4.552 2.363 2.199 0.00 0.00 +0.004 C ATOM 14 C LIG 1 3.333 1.923 3.003 0.00 0.00 +0.019 C ATOM 15 C LIG 1 2.800 0.569 2.543 0.00 0.00 +0.108 C BRANCH 11 16 ATOM 16 C LIG 1 4.616 -0.241 0.001 0.00 0.00 -0.027 A ATOM 17 C LIG 1 4.551 -0.935 -1.227 0.00 0.00 +0.008 A ATOM 18 C LIG 1 5.417 -1.993 -1.516 0.00 0.00 +0.038 A ATOM 19 C LIG 1 6.365 -2.371 -0.578 0.00 0.00 +0.123 A ATOM 20 F LIG 1 7.203 -3.380 -0.850 0.00 0.00 -0.205 F ATOM 21 C LIG 1 6.455 -1.716 0.642 0.00 0.00 +0.038 A ATOM 22 C LIG 1 5.583 -0.659 0.931 0.00 0.00 +0.008 A ENDBRANCH 11 16 ENDBRANCH 5 10 BRANCH 1 23 ATOM 23 N LIG 1 -2.834 -0.864 1.090 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -2.521 -0.728 2.046 0.00 0.00 +0.148 HD BRANCH 23 26 ATOM 25 C LIG 1 -4.409 -2.717 1.634 0.00 0.00 +0.028 C ATOM 26 C LIG 1 -4.233 -1.320 1.044 0.00 0.00 +0.072 C BRANCH 26 27 ATOM 27 C LIG 1 -4.894 -1.111 -0.324 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -6.450 -1.174 -0.363 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -6.321 -1.663 -1.819 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -4.927 -2.202 -1.438 0.00 0.00 +0.005 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 7 31 ATOM 31 C LIG 1 -1.499 -4.410 -1.848 0.00 0.00 +0.375 C ATOM 32 O LIG 1 -2.626 -4.864 -1.963 0.00 0.00 -0.242 OA BRANCH 31 33 ATOM 33 O LIG 1 -0.465 -5.021 -2.473 0.00 0.00 -0.475 OA ATOM 34 H LIG 1 -0.875 -5.779 -2.934 0.00 0.00 +0.296 HD ENDBRANCH 31 33 ENDBRANCH 7 31 BRANCH 8 35 ATOM 35 C LIG 1 -0.394 1.235 1.429 0.00 0.00 +0.160 C BRANCH 35 36 ATOM 36 C LIG 1 -0.621 2.279 0.360 0.00 0.00 -0.028 A ATOM 37 C LIG 1 0.325 3.290 0.146 0.00 0.00 +0.006 A ATOM 38 C LIG 1 0.129 4.253 -0.847 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -1.013 4.218 -1.659 0.00 0.00 +0.055 A ATOM 40 C LIG 1 -1.961 3.209 -1.444 0.00 0.00 +0.013 A ATOM 41 C LIG 1 -1.767 2.249 -0.447 0.00 0.00 +0.006 A BRANCH 39 42 ATOM 42 C LIG 1 -1.229 5.271 -2.718 0.00 0.00 +0.417 C ATOM 43 F LIG 1 -0.074 5.642 -3.341 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -2.076 4.877 -3.712 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -1.761 6.414 -2.205 0.00 0.00 -0.166 F ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 8 35 TORSDOF 10