REMARK Name = BDB001718 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.271 -1.700 0.294 0.00 0.00 +0.040 A ATOM 2 C LIG 1 -4.471 -0.984 0.191 0.00 0.00 +0.174 A ATOM 3 C LIG 1 -4.576 0.359 -0.118 0.00 0.00 +0.049 A ATOM 4 C LIG 1 -5.980 0.620 -0.094 0.00 0.00 +0.121 A ATOM 5 N LIG 1 -6.663 -0.504 0.183 0.00 0.00 -0.077 NA ATOM 6 C LIG 1 -3.395 1.077 -0.370 0.00 0.00 +0.017 A ATOM 7 C LIG 1 -2.166 0.405 -0.291 0.00 0.00 +0.047 A ATOM 8 O LIG 1 -5.719 -1.494 0.371 0.00 0.00 -0.354 OA ATOM 9 C LIG 1 -2.097 -0.959 0.025 0.00 0.00 +0.127 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 -6.678 1.881 -0.336 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -7.856 1.899 -1.096 0.00 0.00 +0.010 A ATOM 12 C LIG 1 -8.528 3.099 -1.338 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -8.031 4.293 -0.817 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -6.867 4.286 -0.050 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -6.194 3.086 0.192 0.00 0.00 +0.010 A ENDBRANCH 4 10 BRANCH 1 16 ATOM 16 C LIG 1 -3.240 -3.170 0.626 0.00 0.00 +0.042 C BRANCH 16 18 ATOM 17 C LIG 1 -3.188 -5.515 -0.295 0.00 0.00 +0.004 C ATOM 18 C LIG 1 -3.208 -4.033 -0.636 0.00 0.00 +0.001 C ENDBRANCH 16 18 ENDBRANCH 1 16 BRANCH 9 19 ATOM 19 O LIG 1 -0.930 -1.673 0.121 0.00 0.00 -0.492 OA BRANCH 19 20 ATOM 20 C LIG 1 0.281 -1.112 -0.385 0.00 0.00 +0.229 C BRANCH 20 21 ATOM 21 C LIG 1 1.040 -0.404 0.735 0.00 0.00 +0.044 C BRANCH 21 22 ATOM 22 C LIG 1 2.354 0.185 0.234 0.00 0.00 +0.044 C BRANCH 22 23 ATOM 23 C LIG 1 3.120 0.882 1.358 0.00 0.00 +0.229 C BRANCH 23 24 ATOM 24 O LIG 1 4.312 1.486 0.856 0.00 0.00 -0.492 OA BRANCH 24 25 ATOM 25 C LIG 1 5.447 0.730 0.758 0.00 0.00 +0.121 A ATOM 26 C LIG 1 6.555 1.418 0.252 0.00 0.00 +0.049 A ATOM 27 C LIG 1 7.795 0.782 0.090 0.00 0.00 -0.033 A ATOM 28 C LIG 1 7.910 -0.570 0.433 0.00 0.00 +0.004 A ATOM 29 C LIG 1 6.808 -1.262 0.936 0.00 0.00 +0.004 A ATOM 30 C LIG 1 5.581 -0.615 1.100 0.00 0.00 +0.045 A BRANCH 27 31 ATOM 31 C LIG 1 8.979 1.538 -0.462 0.00 0.00 +0.155 C BRANCH 31 32 ATOM 32 C LIG 1 9.247 1.299 -1.935 0.00 0.00 +0.309 C ATOM 33 O LIG 1 8.665 0.507 -2.658 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 10.261 2.074 -2.402 0.00 0.00 -0.480 OA ATOM 35 H LIG 1 10.653 2.666 -1.733 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 9 19 TORSDOF 13