REMARK Name = BDB010111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.519 -1.694 0.149 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.570 -0.714 -0.100 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.374 -0.779 0.902 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.132 -1.722 1.779 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.436 -2.048 2.948 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.547 -1.341 3.193 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.121 -0.413 2.393 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.566 -0.128 1.198 0.00 0.00 +0.152 A ATOM 9 N LIG 1 1.279 -2.284 1.304 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 6.463 -1.749 -0.511 0.00 0.00 +0.044 C ATOM 11 C LIG 1 5.081 -1.995 -1.038 0.00 0.00 -0.050 A ATOM 12 C LIG 1 3.963 -1.745 -0.231 0.00 0.00 +0.015 A ATOM 13 C LIG 1 2.667 -1.992 -0.704 0.00 0.00 +0.018 A ATOM 14 C LIG 1 2.496 -2.539 -1.980 0.00 0.00 +0.011 A ATOM 15 C LIG 1 3.605 -2.808 -2.784 0.00 0.00 +0.001 A ATOM 16 C LIG 1 4.891 -2.536 -2.315 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 8 17 ATOM 17 N LIG 1 -2.180 0.766 0.333 0.00 0.00 -0.310 N ATOM 18 C LIG 1 -3.033 0.170 -0.721 0.00 0.00 +0.078 C ATOM 19 C LIG 1 -3.727 1.411 -1.300 0.00 0.00 +0.024 C ATOM 20 C LIG 1 -3.752 2.445 -0.171 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -2.957 1.830 0.977 0.00 0.00 +0.107 C BRANCH 18 22 ATOM 22 C LIG 1 -4.015 -0.912 -0.245 0.00 0.00 +0.009 C ATOM 23 C LIG 1 -4.978 -1.540 -1.294 0.00 0.00 +0.005 C ATOM 24 C LIG 1 -5.975 -1.762 -0.138 0.00 0.00 +0.001 C ATOM 25 C LIG 1 -5.290 -0.584 0.587 0.00 0.00 +0.005 C ENDBRANCH 18 22 ENDBRANCH 8 17 BRANCH 6 26 ATOM 26 C LIG 1 -2.264 -1.601 4.492 0.00 0.00 +0.375 C ATOM 27 O LIG 1 -3.290 -1.065 4.879 0.00 0.00 -0.242 OA BRANCH 26 28 ATOM 28 O LIG 1 -1.661 -2.534 5.266 0.00 0.00 -0.475 OA ATOM 29 H LIG 1 -2.229 -2.593 6.060 0.00 0.00 +0.296 HD ENDBRANCH 26 28 ENDBRANCH 6 26 BRANCH 2 30 ATOM 30 C LIG 1 0.639 0.274 -1.168 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 1.607 1.389 -0.849 0.00 0.00 -0.028 A ATOM 32 C LIG 1 1.286 2.361 0.109 0.00 0.00 +0.006 A ATOM 33 C LIG 1 2.186 3.385 0.413 0.00 0.00 +0.013 A ATOM 34 C LIG 1 3.429 3.457 -0.231 0.00 0.00 +0.055 A ATOM 35 C LIG 1 3.744 2.494 -1.200 0.00 0.00 +0.013 A ATOM 36 C LIG 1 2.843 1.471 -1.505 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 4.394 4.573 0.082 0.00 0.00 +0.417 C ATOM 38 F LIG 1 4.266 5.056 1.350 0.00 0.00 -0.166 F ATOM 39 F LIG 1 4.231 5.644 -0.744 0.00 0.00 -0.166 F ATOM 40 F LIG 1 5.699 4.201 -0.043 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 8