REMARK Name = BDB050927 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.501 -2.097 0.670 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.291 -0.782 0.881 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.412 -0.028 -0.272 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -0.700 -0.272 -0.963 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.683 -0.419 1.987 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -1.827 1.384 -0.302 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -2.027 1.845 -1.771 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -0.773 1.774 -2.676 0.00 0.00 -0.009 C ATOM 9 C LIG 1 0.415 2.547 -2.073 0.00 0.00 +0.003 C ATOM 10 C LIG 1 1.416 2.974 -3.139 0.00 0.00 +0.000 C ATOM 11 C LIG 1 0.782 3.929 -4.152 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -0.720 3.704 -4.342 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -1.107 2.249 -4.108 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.072 1.722 0.572 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 O LIG 1 -3.376 3.124 0.452 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 -4.112 3.284 1.081 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.314 0.905 0.199 0.00 0.00 +0.129 C BRANCH 17 18 ATOM 18 C LIG 1 -5.360 1.025 1.287 0.00 0.00 +0.216 C ATOM 19 N LIG 1 -6.268 -0.012 1.307 0.00 0.00 -0.315 N ATOM 20 H LIG 1 -6.143 -0.796 0.678 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -5.419 1.986 2.050 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 -7.294 -0.095 2.327 0.00 0.00 +0.106 C BRANCH 22 23 ATOM 23 C LIG 1 -6.740 -0.695 3.619 0.00 0.00 +0.040 C BRANCH 23 24 ATOM 24 C LIG 1 -7.740 -0.637 4.772 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 -8.946 -1.400 4.529 0.00 0.00 -0.337 N ATOM 26 C LIG 1 -9.055 -2.761 4.564 0.00 0.00 +0.199 A ATOM 27 N LIG 1 -10.276 -3.150 4.273 0.00 0.00 -0.244 NA ATOM 28 C LIG 1 -10.985 -1.994 4.068 0.00 0.00 +0.130 A ATOM 29 C LIG 1 -10.178 -0.892 4.230 0.00 0.00 +0.106 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 30 ATOM 30 N LIG 1 0.904 -1.771 0.934 0.00 0.00 -0.302 N ATOM 31 H LIG 1 1.176 -1.710 1.907 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 1.660 -1.101 -0.004 0.00 0.00 +0.234 C ATOM 33 O LIG 1 1.209 -0.828 -1.119 0.00 0.00 -0.274 OA BRANCH 32 34 ATOM 34 C LIG 1 3.111 -0.767 0.405 0.00 0.00 +0.163 C BRANCH 34 35 ATOM 35 N LIG 1 3.762 -0.116 -0.733 0.00 0.00 -0.304 N ATOM 36 H LIG 1 3.150 0.308 -1.424 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 5.124 -0.141 -0.907 0.00 0.00 +0.215 C ATOM 38 O LIG 1 5.866 -0.754 -0.150 0.00 0.00 -0.276 OA BRANCH 37 39 ATOM 39 C LIG 1 5.584 0.591 -2.153 0.00 0.00 +0.115 C BRANCH 39 40 ATOM 40 C LIG 1 6.997 1.182 -2.066 0.00 0.00 +0.123 C BRANCH 40 41 ATOM 41 N LIG 1 8.073 0.204 -1.876 0.00 0.00 -0.269 N ATOM 42 C LIG 1 8.580 -0.567 -2.984 0.00 0.00 +0.053 A ATOM 43 C LIG 1 9.723 -1.375 -2.855 0.00 0.00 +0.048 A ATOM 44 C LIG 1 10.179 -2.063 -3.981 0.00 0.00 +0.127 A ATOM 45 N LIG 1 9.596 -2.014 -5.199 0.00 0.00 -0.262 NA ATOM 46 C LIG 1 8.517 -1.222 -5.308 0.00 0.00 +0.112 A ATOM 47 S LIG 1 10.663 -1.514 -1.357 0.00 0.00 -0.113 S ATOM 48 C LIG 1 9.317 -1.174 -0.219 0.00 0.00 +0.170 C ATOM 49 C LIG 1 7.988 -0.490 -4.253 0.00 0.00 +0.044 A ATOM 50 C LIG 1 8.595 0.103 -0.575 0.00 0.00 +0.230 C ATOM 51 O LIG 1 8.400 0.964 0.289 0.00 0.00 -0.274 OA ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 34 35 BRANCH 34 52 ATOM 52 C LIG 1 3.231 0.056 1.702 0.00 0.00 +0.067 C BRANCH 52 53 ATOM 53 C LIG 1 2.513 1.387 1.692 0.00 0.00 -0.045 A ATOM 54 C LIG 1 1.269 1.534 2.321 0.00 0.00 +0.004 A ATOM 55 C LIG 1 0.608 2.763 2.305 0.00 0.00 +0.000 A ATOM 56 C LIG 1 1.176 3.856 1.657 0.00 0.00 +0.000 A ATOM 57 C LIG 1 2.419 3.727 1.041 0.00 0.00 +0.000 A ATOM 58 C LIG 1 3.085 2.501 1.063 0.00 0.00 +0.004 A ENDBRANCH 52 53 ENDBRANCH 34 52 ENDBRANCH 32 34 ENDBRANCH 1 30 BRANCH 1 59 ATOM 59 C LIG 1 -0.961 -3.213 1.621 0.00 0.00 +0.034 C BRANCH 59 61 ATOM 60 C LIG 1 -2.500 -5.137 2.117 0.00 0.00 +0.007 C ATOM 61 C LIG 1 -2.154 -4.043 1.102 0.00 0.00 -0.015 C ATOM 62 C LIG 1 -3.397 -3.206 0.806 0.00 0.00 +0.007 C ENDBRANCH 59 61 ENDBRANCH 1 59 TORSDOF 22