REMARK Name = BDB010715 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.224 1.051 -0.188 0.00 0.00 -0.307 N ATOM 2 C LIG 1 -1.362 0.658 0.484 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -1.804 1.827 1.082 0.00 0.00 +0.185 A ATOM 4 N LIG 1 -2.865 1.907 1.902 0.00 0.00 -0.200 NA ATOM 5 C LIG 1 -3.445 0.707 2.083 0.00 0.00 +0.242 A ATOM 6 N LIG 1 -3.095 -0.476 1.542 0.00 0.00 -0.205 NA ATOM 7 N LIG 1 -1.038 2.896 0.740 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 -2.045 -0.537 0.700 0.00 0.00 +0.149 A ATOM 9 C LIG 1 -0.126 2.427 -0.079 0.00 0.00 +0.201 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 0.859 3.131 -0.706 0.00 0.00 -0.301 N ATOM 11 C LIG 1 0.697 3.340 -2.156 0.00 0.00 +0.108 C ATOM 12 C LIG 1 -0.218 4.529 -2.450 0.00 0.00 +0.019 C ATOM 13 C LIG 1 0.284 5.793 -1.759 0.00 0.00 +0.003 C ATOM 14 C LIG 1 0.473 5.555 -0.264 0.00 0.00 +0.019 C ATOM 15 C LIG 1 1.348 4.330 0.001 0.00 0.00 +0.108 C ENDBRANCH 9 10 BRANCH 5 16 ATOM 16 C LIG 1 -4.642 0.728 2.996 0.00 0.00 +0.375 C ATOM 17 O LIG 1 -5.337 -0.229 3.292 0.00 0.00 -0.242 OA BRANCH 16 18 ATOM 18 O LIG 1 -4.871 1.987 3.467 0.00 0.00 -0.475 OA ATOM 19 H LIG 1 -4.197 2.609 3.103 0.00 0.00 +0.296 HD ENDBRANCH 16 18 ENDBRANCH 5 16 BRANCH 8 20 ATOM 20 N LIG 1 -1.685 -1.740 0.116 0.00 0.00 -0.324 N ATOM 21 H LIG 1 -1.258 -1.650 -0.794 0.00 0.00 +0.148 HD BRANCH 20 22 ATOM 22 C LIG 1 -2.583 -2.892 0.237 0.00 0.00 +0.072 C ATOM 23 C LIG 1 -1.709 -4.150 0.193 0.00 0.00 +0.028 C BRANCH 22 24 ATOM 24 C LIG 1 -3.579 -2.933 -0.925 0.00 0.00 +0.009 C ATOM 25 C LIG 1 -4.758 -1.917 -0.914 0.00 0.00 +0.005 C ATOM 26 C LIG 1 -5.620 -3.024 -1.553 0.00 0.00 +0.001 C ATOM 27 C LIG 1 -4.673 -4.039 -0.883 0.00 0.00 +0.005 C ENDBRANCH 22 24 ENDBRANCH 20 22 ENDBRANCH 8 20 BRANCH 1 28 ATOM 28 C LIG 1 0.760 0.179 -0.806 0.00 0.00 +0.128 C BRANCH 28 32 ATOM 29 C LIG 1 4.584 -1.218 0.318 0.00 0.00 -0.011 C ATOM 30 C LIG 1 3.965 0.193 0.401 0.00 0.00 +0.004 C ATOM 31 C LIG 1 2.570 0.175 1.018 0.00 0.00 +0.005 C ATOM 32 C LIG 1 1.578 -0.669 0.191 0.00 0.00 +0.009 C ATOM 33 C LIG 1 2.287 -1.804 -0.575 0.00 0.00 +0.005 C ATOM 34 C LIG 1 3.509 -2.313 0.179 0.00 0.00 +0.004 C BRANCH 29 36 ATOM 35 C LIG 1 6.256 -2.806 1.431 0.00 0.00 +0.004 C ATOM 36 C LIG 1 5.512 -1.481 1.521 0.00 0.00 -0.000 C ENDBRANCH 29 36 ENDBRANCH 28 32 ENDBRANCH 1 28 TORSDOF 9