REMARK Name = BDB032093 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.461 -0.730 -1.685 0.00 0.00 -0.047 A ATOM 2 C LIG 1 2.685 -0.300 -1.150 0.00 0.00 +0.012 A ATOM 3 C LIG 1 3.816 -0.112 -1.964 0.00 0.00 -0.018 A ATOM 4 C LIG 1 3.691 -0.366 -3.338 0.00 0.00 +0.008 A ATOM 5 C LIG 1 2.476 -0.786 -3.883 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.365 -0.964 -3.061 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 5.091 0.343 -1.390 0.00 0.00 -0.017 A ATOM 8 C LIG 1 5.169 1.542 -0.666 0.00 0.00 +0.016 A ATOM 9 C LIG 1 6.382 1.985 -0.107 0.00 0.00 +0.005 A ATOM 10 C LIG 1 7.545 1.210 -0.269 0.00 0.00 +0.125 A ATOM 11 C LIG 1 7.474 0.013 -0.983 0.00 0.00 +0.046 A ATOM 12 C LIG 1 6.262 -0.411 -1.540 0.00 0.00 +0.012 A BRANCH 9 13 ATOM 13 C LIG 1 6.415 3.281 0.672 0.00 0.00 +0.159 C BRANCH 13 14 ATOM 14 C LIG 1 6.549 3.091 2.163 0.00 0.00 +0.309 C ATOM 15 O LIG 1 6.346 2.084 2.821 0.00 0.00 -0.251 OA BRANCH 14 16 ATOM 16 O LIG 1 6.892 4.241 2.787 0.00 0.00 -0.480 OA ATOM 17 H LIG 1 6.942 3.982 3.731 0.00 0.00 +0.295 HD ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 9 13 BRANCH 10 18 ATOM 18 O LIG 1 8.671 1.711 0.328 0.00 0.00 -0.487 OA BRANCH 18 19 ATOM 19 C LIG 1 9.919 1.040 0.137 0.00 0.00 +0.264 C BRANCH 19 20 ATOM 20 C LIG 1 10.134 -0.148 1.050 0.00 0.00 -0.010 A ATOM 21 C LIG 1 11.087 -1.119 0.704 0.00 0.00 +0.007 A ATOM 22 C LIG 1 11.326 -2.211 1.541 0.00 0.00 +0.000 A ATOM 23 C LIG 1 10.623 -2.340 2.736 0.00 0.00 +0.000 A ATOM 24 C LIG 1 9.685 -1.377 3.098 0.00 0.00 +0.000 A ATOM 25 C LIG 1 9.446 -0.283 2.264 0.00 0.00 +0.007 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 10 18 ENDBRANCH 3 7 BRANCH 1 26 ATOM 26 C LIG 1 0.259 -0.908 -0.792 0.00 0.00 +0.035 C BRANCH 26 27 ATOM 27 C LIG 1 -0.529 0.396 -0.642 0.00 0.00 +0.012 C BRANCH 27 28 ATOM 28 C LIG 1 -1.718 0.263 0.310 0.00 0.00 +0.077 C BRANCH 28 34 ATOM 29 N LIG 1 -3.050 -1.852 0.118 0.00 0.00 -0.280 N ATOM 30 C LIG 1 -4.133 -2.275 -0.619 0.00 0.00 +0.347 A ATOM 31 O LIG 1 -4.726 -3.337 -0.516 0.00 0.00 -0.245 OA ATOM 32 N LIG 1 -4.418 -1.222 -1.485 0.00 0.00 -0.209 N ATOM 33 N LIG 1 -3.582 -0.159 -1.236 0.00 0.00 -0.153 NA ATOM 34 C LIG 1 -2.807 -0.589 -0.281 0.00 0.00 +0.134 A BRANCH 29 36 ATOM 35 C LIG 1 -3.190 -2.337 2.523 0.00 0.00 +0.027 C ATOM 36 C LIG 1 -2.480 -2.619 1.209 0.00 0.00 +0.125 C ENDBRANCH 29 36 BRANCH 32 37 ATOM 37 C LIG 1 -5.574 -1.133 -2.343 0.00 0.00 +0.184 C BRANCH 37 38 ATOM 38 C LIG 1 -6.767 -0.544 -1.631 0.00 0.00 -0.026 A ATOM 39 C LIG 1 -7.678 -1.366 -0.961 0.00 0.00 +0.006 A ATOM 40 C LIG 1 -8.773 -0.818 -0.281 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -8.989 0.568 -0.242 0.00 0.00 -0.042 A ATOM 42 C LIG 1 -8.056 1.384 -0.910 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -6.960 0.839 -1.589 0.00 0.00 +0.006 A BRANCH 41 44 ATOM 44 C LIG 1 -10.179 1.204 0.498 0.00 0.00 -0.013 C ATOM 45 C LIG 1 -9.657 2.142 1.608 0.00 0.00 +0.015 C ATOM 46 C LIG 1 -11.035 2.018 -0.495 0.00 0.00 +0.015 C ATOM 47 C LIG 1 -11.116 0.176 1.172 0.00 0.00 +0.015 C ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 32 37 ENDBRANCH 28 34 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 15