REMARK Name = BDB050976 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.502 2.095 -0.667 0.00 0.00 +0.200 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.255 0.448 -0.268 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -2.742 0.975 -0.983 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.968 0.822 0.047 0.00 0.00 +0.230 C ATOM 5 O LIG 1 -0.280 0.228 0.874 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.952 -0.737 0.243 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -2.398 -2.051 -0.356 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -2.501 -2.247 -1.887 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -1.307 -1.645 -2.653 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -1.618 -1.320 -4.116 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.640 -2.281 -4.705 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.971 -2.232 -3.954 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.836 -1.801 -2.490 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.030 -0.828 1.807 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -1.801 -1.266 2.385 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -1.082 -0.734 1.978 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.523 0.482 2.471 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -4.791 0.882 1.949 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -5.457 0.241 2.251 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -3.535 0.482 4.014 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -4.955 -1.615 4.467 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -4.750 -0.128 4.745 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -4.588 0.086 6.256 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 0.938 2.251 -0.587 0.00 0.00 -0.305 N ATOM 25 H LIG 1 1.324 2.361 0.345 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 1.751 1.654 -1.526 0.00 0.00 +0.232 C ATOM 27 O LIG 1 1.309 1.046 -2.502 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.254 1.852 -1.302 0.00 0.00 +0.167 C BRANCH 28 29 ATOM 29 N LIG 1 3.942 0.645 -1.821 0.00 0.00 -0.168 NA ATOM 30 H LIG 1 3.445 0.173 -2.578 0.00 0.00 +0.150 HD BRANCH 29 31 ATOM 31 S LIG 1 4.629 -0.390 -0.723 0.00 0.00 +0.098 S ATOM 32 O LIG 1 5.191 -1.496 -1.457 0.00 0.00 -0.141 OA ATOM 33 O LIG 1 5.422 0.396 0.189 0.00 0.00 -0.141 OA BRANCH 31 34 ATOM 34 N LIG 1 3.259 -0.936 0.099 0.00 0.00 -0.162 NA ATOM 35 C LIG 1 3.570 -1.561 1.432 0.00 0.00 +0.138 C ATOM 36 C LIG 1 3.646 -3.085 1.314 0.00 0.00 +0.177 C ATOM 37 O LIG 1 2.411 -3.685 0.897 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 1.550 -2.774 0.202 0.00 0.00 +0.177 C ATOM 39 C LIG 1 2.322 -1.804 -0.699 0.00 0.00 +0.138 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 3.687 3.095 -2.098 0.00 0.00 +0.065 C BRANCH 40 41 ATOM 41 C LIG 1 4.891 3.792 -1.506 0.00 0.00 -0.045 A ATOM 42 C LIG 1 6.171 3.240 -1.637 0.00 0.00 +0.004 A ATOM 43 C LIG 1 7.279 3.879 -1.080 0.00 0.00 +0.000 A ATOM 44 C LIG 1 7.120 5.079 -0.390 0.00 0.00 +0.000 A ATOM 45 C LIG 1 5.851 5.639 -0.255 0.00 0.00 +0.000 A ATOM 46 C LIG 1 4.741 4.999 -0.808 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 TORSDOF 17