REMARK Name = BDB034104 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.950 1.838 -3.060 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.993 1.524 -1.873 0.00 0.00 +0.247 C ATOM 3 N LIG 1 0.130 1.246 -1.089 0.00 0.00 -0.297 N ATOM 4 C LIG 1 0.056 0.723 0.279 0.00 0.00 +0.111 C ATOM 5 C LIG 1 1.255 1.152 1.121 0.00 0.00 +0.063 C ATOM 6 C LIG 1 2.580 0.820 0.430 0.00 0.00 +0.176 C ATOM 7 C LIG 1 2.598 1.461 -0.961 0.00 0.00 +0.063 C ATOM 8 C LIG 1 1.393 1.033 -1.792 0.00 0.00 +0.111 C ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -2.327 1.452 -1.251 0.00 0.00 +0.038 A ATOM 10 C LIG 1 -2.924 0.204 -1.030 0.00 0.00 +0.025 A ATOM 11 C LIG 1 -4.205 0.118 -0.455 0.00 0.00 +0.025 A ATOM 12 C LIG 1 -4.871 1.324 -0.152 0.00 0.00 +0.129 A ATOM 13 C LIG 1 -4.262 2.569 -0.362 0.00 0.00 +0.047 A ATOM 14 C LIG 1 -2.992 2.636 -0.930 0.00 0.00 +0.016 A BRANCH 11 15 ATOM 15 C LIG 1 -4.802 -1.205 -0.198 0.00 0.00 -0.014 A ATOM 16 C LIG 1 -4.995 -2.125 -1.241 0.00 0.00 +0.008 A ATOM 17 C LIG 1 -5.567 -3.378 -1.000 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -5.950 -3.733 0.291 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -5.761 -2.837 1.341 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -5.194 -1.584 1.097 0.00 0.00 +0.008 A ENDBRANCH 11 15 BRANCH 12 21 ATOM 21 O LIG 1 -6.117 1.279 0.424 0.00 0.00 -0.487 OA BRANCH 21 22 ATOM 22 C LIG 1 -7.139 1.827 -0.423 0.00 0.00 +0.188 C ATOM 23 C LIG 1 -8.066 2.713 0.427 0.00 0.00 +0.125 C ATOM 24 N LIG 1 -9.416 2.119 0.369 0.00 0.00 -0.312 NA ATOM 25 H LIG 1 -9.911 2.520 -0.431 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -9.174 0.695 0.108 0.00 0.00 +0.084 C ATOM 27 C LIG 1 -8.050 0.702 -0.909 0.00 0.00 +0.061 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 2 9 BRANCH 6 28 ATOM 28 O LIG 1 2.669 -0.611 0.348 0.00 0.00 -0.489 OA BRANCH 28 29 ATOM 29 C LIG 1 3.896 -1.135 0.050 0.00 0.00 +0.125 A ATOM 30 C LIG 1 5.095 -0.732 0.653 0.00 0.00 +0.069 A ATOM 31 C LIG 1 6.330 -1.335 0.339 0.00 0.00 +0.036 A ATOM 32 C LIG 1 6.297 -2.375 -0.603 0.00 0.00 +0.061 A ATOM 33 C LIG 1 5.099 -2.791 -1.181 0.00 0.00 +0.129 A ATOM 34 F LIG 1 5.114 -3.796 -2.068 0.00 0.00 -0.205 F ATOM 35 C LIG 1 3.897 -2.187 -0.856 0.00 0.00 +0.084 A BRANCH 31 36 ATOM 36 N LIG 1 7.510 -0.936 0.949 0.00 0.00 -0.327 N ATOM 37 C LIG 1 8.725 -1.770 0.917 0.00 0.00 +0.120 C ATOM 38 C LIG 1 9.639 -1.445 2.119 0.00 0.00 +0.100 C ATOM 39 N LIG 1 10.076 -0.041 2.221 0.00 0.00 -0.313 NA ATOM 40 H LIG 1 10.132 0.203 3.209 0.00 0.00 +0.122 HD ATOM 41 C LIG 1 9.133 0.864 1.541 0.00 0.00 +0.100 C ATOM 42 C LIG 1 7.656 0.408 1.534 0.00 0.00 +0.120 C ENDBRANCH 31 36 ENDBRANCH 28 29 ENDBRANCH 6 28 TORSDOF 7