REMARK Name = BDB010008 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.809 -1.488 -0.702 0.00 0.00 +0.148 A ATOM 2 N LIG 1 0.008 -0.836 0.223 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.770 0.077 -0.461 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.399 -0.092 -1.784 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.882 0.630 -2.805 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.768 1.551 -2.405 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.191 1.783 -1.142 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.721 1.038 -0.124 0.00 0.00 +0.149 A ATOM 9 N LIG 1 0.536 -1.073 -1.925 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.017 -2.143 0.268 0.00 0.00 +0.131 A ATOM 11 C LIG 1 1.827 -2.489 -0.388 0.00 0.00 +0.059 A ATOM 12 C LIG 1 1.643 -3.816 -0.798 0.00 0.00 +0.018 A ATOM 13 C LIG 1 2.609 -4.795 -0.520 0.00 0.00 -0.050 A ATOM 14 C LIG 1 2.380 -6.215 -0.947 0.00 0.00 +0.044 C ATOM 15 C LIG 1 3.765 -4.435 0.184 0.00 0.00 +0.007 A ATOM 16 C LIG 1 3.973 -3.111 0.575 0.00 0.00 +0.046 A BRANCH 10 17 ATOM 17 O LIG 1 3.227 -0.846 0.666 0.00 0.00 -0.491 OA BRANCH 17 18 ATOM 18 C LIG 1 4.137 -0.183 -0.229 0.00 0.00 +0.238 C BRANCH 18 19 ATOM 19 C LIG 1 3.567 1.192 -0.545 0.00 0.00 +0.136 C BRANCH 19 23 ATOM 20 C LIG 1 4.671 4.039 -2.762 0.00 0.00 +0.128 C ATOM 21 N LIG 1 3.950 3.168 -1.868 0.00 0.00 -0.318 N ATOM 22 H LIG 1 2.945 3.276 -1.810 0.00 0.00 +0.148 HD ATOM 23 C LIG 1 4.516 2.001 -1.397 0.00 0.00 +0.216 C ATOM 24 O LIG 1 5.676 1.669 -1.618 0.00 0.00 -0.276 OA ENDBRANCH 19 23 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 10 17 ENDBRANCH 1 11 BRANCH 6 25 ATOM 25 C LIG 1 -2.377 2.435 -3.463 0.00 0.00 +0.375 C ATOM 26 O LIG 1 -3.231 3.293 -3.301 0.00 0.00 -0.242 OA BRANCH 25 27 ATOM 27 O LIG 1 -1.882 2.209 -4.703 0.00 0.00 -0.475 OA ATOM 28 H LIG 1 -2.370 2.836 -5.274 0.00 0.00 +0.296 HD ENDBRANCH 25 27 ENDBRANCH 6 25 BRANCH 8 29 ATOM 29 N LIG 1 -2.159 1.237 1.178 0.00 0.00 -0.324 N ATOM 30 H LIG 1 -2.343 0.346 1.625 0.00 0.00 +0.148 HD BRANCH 29 31 ATOM 31 C LIG 1 -3.225 2.201 1.480 0.00 0.00 +0.072 C ATOM 32 C LIG 1 -4.566 1.765 0.895 0.00 0.00 +0.028 C BRANCH 31 33 ATOM 33 C LIG 1 -2.779 3.615 1.194 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -3.347 4.476 0.088 0.00 0.00 +0.005 C ATOM 35 C LIG 1 -3.670 4.793 1.520 0.00 0.00 +0.005 C ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 8 29 BRANCH 2 36 ATOM 36 C LIG 1 0.047 -1.031 1.667 0.00 0.00 +0.159 C BRANCH 36 37 ATOM 37 C LIG 1 -1.153 -1.777 2.213 0.00 0.00 -0.028 A ATOM 38 C LIG 1 -1.759 -2.840 1.525 0.00 0.00 +0.007 A ATOM 39 C LIG 1 -2.857 -3.509 2.074 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -3.345 -3.136 3.323 0.00 0.00 +0.041 A ATOM 41 CL LIG 1 -4.697 -3.959 3.995 0.00 0.00 -0.084 Cl ATOM 42 C LIG 1 -2.740 -2.103 4.033 0.00 0.00 +0.020 A ATOM 43 C LIG 1 -1.644 -1.434 3.485 0.00 0.00 +0.007 A ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 12