REMARK Name = BDB046178 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.745 -2.322 1.585 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 10 ATOM 2 C LIG 1 4.888 -1.362 1.624 0.00 0.00 +0.040 A ATOM 3 C LIG 1 5.801 -0.485 1.020 0.00 0.00 +0.174 A ATOM 4 C LIG 1 5.556 0.266 -0.114 0.00 0.00 +0.049 A ATOM 5 C LIG 1 6.769 0.989 -0.329 0.00 0.00 +0.121 A ATOM 6 N LIG 1 7.681 0.664 0.603 0.00 0.00 -0.077 NA ATOM 7 C LIG 1 4.302 0.145 -0.734 0.00 0.00 +0.017 A ATOM 8 C LIG 1 3.351 -0.721 -0.172 0.00 0.00 +0.047 A ATOM 9 O LIG 1 7.069 -0.242 1.444 0.00 0.00 -0.354 OA ATOM 10 C LIG 1 3.634 -1.468 0.980 0.00 0.00 +0.127 A BRANCH 5 11 ATOM 11 C LIG 1 7.084 1.950 -1.383 0.00 0.00 +0.004 A ATOM 12 C LIG 1 6.147 2.914 -1.783 0.00 0.00 +0.010 A ATOM 13 C LIG 1 6.457 3.825 -2.796 0.00 0.00 +0.001 A ATOM 14 C LIG 1 7.706 3.786 -3.414 0.00 0.00 +0.000 A ATOM 15 C LIG 1 8.649 2.840 -3.016 0.00 0.00 +0.001 A ATOM 16 C LIG 1 8.341 1.929 -2.004 0.00 0.00 +0.010 A ENDBRANCH 5 11 BRANCH 2 17 ATOM 17 C LIG 1 5.231 -2.156 2.859 0.00 0.00 +0.042 C BRANCH 17 19 ATOM 18 C LIG 1 6.896 -3.779 1.808 0.00 0.00 +0.004 C ATOM 19 C LIG 1 5.591 -3.618 2.574 0.00 0.00 +0.001 C ENDBRANCH 17 19 ENDBRANCH 2 17 ENDBRANCH 1 10 BRANCH 1 20 ATOM 20 C LIG 1 1.563 -2.714 0.887 0.00 0.00 +0.229 C BRANCH 20 21 ATOM 21 C LIG 1 0.400 -1.803 1.270 0.00 0.00 +0.044 C BRANCH 21 22 ATOM 22 C LIG 1 -0.885 -2.205 0.555 0.00 0.00 +0.044 C BRANCH 22 23 ATOM 23 C LIG 1 -2.054 -1.305 0.946 0.00 0.00 +0.229 C BRANCH 23 24 ATOM 24 O LIG 1 -3.199 -1.741 0.214 0.00 0.00 -0.492 OA BRANCH 24 25 ATOM 25 C LIG 1 -4.351 -1.023 0.378 0.00 0.00 +0.121 A ATOM 26 C LIG 1 -5.412 -1.428 -0.434 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -6.649 -0.781 -0.372 0.00 0.00 +0.007 A ATOM 28 C LIG 1 -6.845 0.288 0.509 0.00 0.00 -0.046 A ATOM 29 C LIG 1 -5.779 0.687 1.327 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -4.541 0.037 1.262 0.00 0.00 +0.046 A BRANCH 28 31 ATOM 31 C LIG 1 -8.176 1.000 0.587 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 -8.444 2.078 -0.494 0.00 0.00 +0.066 C ATOM 33 C LIG 1 -7.347 3.162 -0.474 0.00 0.00 +0.023 C ATOM 34 C LIG 1 -9.786 2.776 -0.193 0.00 0.00 +0.023 C BRANCH 32 35 ATOM 35 C LIG 1 -8.521 1.466 -1.897 0.00 0.00 +0.311 C ATOM 36 O LIG 1 -7.800 1.782 -2.832 0.00 0.00 -0.250 OA BRANCH 35 37 ATOM 37 O LIG 1 -9.487 0.530 -2.054 0.00 0.00 -0.480 OA ATOM 38 H LIG 1 -10.036 0.354 -1.270 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 14