REMARK Name = BDB045248 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.354 -2.597 -1.393 0.00 0.00 +0.247 C ATOM 2 N LIG 1 0.237 -2.014 -2.662 0.00 0.00 -0.295 N ATOM 3 O LIG 1 0.215 -3.797 -1.167 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 2.079 -0.314 1.076 0.00 0.00 +0.163 A ATOM 5 C LIG 1 1.058 -0.197 2.036 0.00 0.00 +0.162 A ATOM 6 C LIG 1 -0.168 -0.847 1.876 0.00 0.00 +0.050 A ATOM 7 C LIG 1 -0.381 -1.642 0.754 0.00 0.00 +0.017 A ATOM 8 C LIG 1 0.624 -1.753 -0.213 0.00 0.00 +0.041 A ATOM 9 C LIG 1 1.864 -1.127 -0.040 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 1.190 0.614 3.137 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 1.965 -0.044 4.141 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 3.222 0.402 1.314 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 4.239 0.383 0.312 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 5.372 1.308 0.752 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 6.087 0.796 1.998 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 7.400 -0.979 2.820 0.00 0.00 +0.193 C ATOM 17 O LIG 1 6.745 -0.431 1.684 0.00 0.00 -0.383 OA ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 8 BRANCH 2 18 ATOM 18 C LIG 1 -0.130 -2.877 -3.806 0.00 0.00 +0.070 C ATOM 19 C LIG 1 0.960 -3.898 -4.137 0.00 0.00 +0.028 C ATOM 20 C LIG 1 -1.498 -3.543 -3.637 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 0.461 -0.589 -2.976 0.00 0.00 +0.114 C BRANCH 21 22 ATOM 22 C LIG 1 -0.840 0.206 -3.225 0.00 0.00 +0.040 C ATOM 23 C LIG 1 -1.381 0.822 -1.933 0.00 0.00 +0.096 C ATOM 24 C LIG 1 -0.669 2.185 -1.831 0.00 0.00 +0.101 C ATOM 25 N LIG 1 0.022 2.399 -3.109 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 -0.089 3.360 -3.432 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -0.559 1.454 -4.061 0.00 0.00 +0.087 C BRANCH 23 28 ATOM 28 N LIG 1 -2.839 1.019 -2.048 0.00 0.00 -0.190 NA ATOM 29 H LIG 1 -3.203 1.746 -2.663 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 S LIG 1 -3.851 0.564 -0.798 0.00 0.00 +0.030 S ATOM 31 O LIG 1 -3.537 -0.805 -0.458 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 -5.175 0.966 -1.216 0.00 0.00 -0.158 OA BRANCH 30 33 ATOM 33 C LIG 1 -3.322 1.635 0.541 0.00 0.00 +0.188 C BRANCH 33 34 ATOM 34 C LIG 1 -4.035 1.317 1.851 0.00 0.00 +0.012 C ATOM 35 C LIG 1 -3.458 2.106 3.025 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -4.516 1.950 4.107 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -5.849 1.874 3.365 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -5.510 1.717 1.883 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 14