REMARK Name = BDB004152 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.567 -2.002 2.830 0.00 0.00 +0.104 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 4.968 0.434 3.027 0.00 0.00 +0.215 C ATOM 3 N LIG 1 5.323 -0.803 2.533 0.00 0.00 -0.315 N ATOM 4 H LIG 1 6.122 -0.879 1.919 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 3.977 0.628 3.724 0.00 0.00 -0.276 OA BRANCH 2 6 ATOM 6 C LIG 1 5.921 1.544 2.652 0.00 0.00 +0.130 C BRANCH 6 14 ATOM 7 C LIG 1 11.259 0.543 -0.268 0.00 0.00 +0.052 C ATOM 8 C LIG 1 9.908 1.175 -0.149 0.00 0.00 -0.008 A ATOM 9 C LIG 1 8.665 0.610 -0.405 0.00 0.00 -0.029 A ATOM 10 C LIG 1 8.484 -0.817 -0.833 0.00 0.00 +0.045 C ATOM 11 C LIG 1 7.587 1.575 -0.205 0.00 0.00 +0.035 A ATOM 12 C LIG 1 6.170 1.359 -0.518 0.00 0.00 +0.076 C ATOM 13 N LIG 1 5.209 1.694 0.262 0.00 0.00 -0.271 NA ATOM 14 C LIG 1 5.345 2.407 1.532 0.00 0.00 +0.183 C ATOM 15 C LIG 1 6.076 3.703 1.372 0.00 0.00 +0.163 A ATOM 16 N LIG 1 7.351 3.819 0.840 0.00 0.00 -0.275 N ATOM 17 C LIG 1 7.660 5.165 1.013 0.00 0.00 +0.135 A ATOM 18 C LIG 1 8.886 5.859 0.551 0.00 0.00 +0.088 C ATOM 19 N LIG 1 6.649 5.782 1.590 0.00 0.00 -0.134 NA ATOM 20 N LIG 1 5.660 4.872 1.810 0.00 0.00 -0.132 NA ATOM 21 C LIG 1 8.092 2.750 0.323 0.00 0.00 +0.097 A ATOM 22 S LIG 1 9.779 2.786 0.387 0.00 0.00 -0.075 S BRANCH 12 23 ATOM 23 C LIG 1 5.812 0.735 -1.829 0.00 0.00 +0.001 A ATOM 24 C LIG 1 4.674 -0.079 -1.906 0.00 0.00 +0.011 A ATOM 25 C LIG 1 4.302 -0.658 -3.122 0.00 0.00 +0.020 A ATOM 26 C LIG 1 5.062 -0.415 -4.264 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 4.607 -1.129 -5.761 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 6.185 0.410 -4.204 0.00 0.00 +0.020 A ATOM 29 C LIG 1 6.559 0.992 -2.988 0.00 0.00 +0.011 A ENDBRANCH 12 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 30 ATOM 30 C LIG 1 3.695 -2.453 1.659 0.00 0.00 +0.019 C BRANCH 30 31 ATOM 31 C LIG 1 2.490 -1.537 1.422 0.00 0.00 +0.002 C BRANCH 31 32 ATOM 32 C LIG 1 1.619 -1.977 0.240 0.00 0.00 +0.000 C BRANCH 32 33 ATOM 33 C LIG 1 0.993 -3.371 0.358 0.00 0.00 +0.002 C BRANCH 33 34 ATOM 34 C LIG 1 0.081 -3.585 1.573 0.00 0.00 +0.019 C BRANCH 34 35 ATOM 35 C LIG 1 -1.165 -2.693 1.614 0.00 0.00 +0.101 C BRANCH 35 36 ATOM 36 N LIG 1 -2.101 -3.084 0.564 0.00 0.00 -0.344 N ATOM 37 H LIG 1 -1.654 -3.281 -0.328 0.00 0.00 +0.146 HD BRANCH 36 38 ATOM 38 C LIG 1 -3.279 -2.357 0.372 0.00 0.00 +0.027 A ATOM 39 C LIG 1 -3.852 -1.522 1.331 0.00 0.00 +0.025 A ATOM 40 C LIG 1 -5.077 -0.874 1.096 0.00 0.00 +0.025 A ATOM 41 C LIG 1 -5.792 -1.061 -0.095 0.00 0.00 +0.036 A ATOM 42 C LIG 1 -5.232 -1.928 -1.038 0.00 0.00 +0.025 A ATOM 43 C LIG 1 -4.008 -2.572 -0.801 0.00 0.00 +0.025 A BRANCH 41 44 ATOM 44 N LIG 1 -7.048 -0.401 -0.322 0.00 0.00 -0.271 N ATOM 45 C LIG 1 -7.562 -0.153 -1.603 0.00 0.00 +0.221 C ATOM 46 O LIG 1 -7.071 -0.505 -2.673 0.00 0.00 -0.275 OA ATOM 47 C LIG 1 -8.804 0.721 -1.624 0.00 0.00 +0.112 C ATOM 48 C LIG 1 -9.912 0.286 -0.643 0.00 0.00 +0.057 C ATOM 49 C LIG 1 -10.583 1.595 -0.165 0.00 0.00 +0.220 C ATOM 50 O LIG 1 -10.202 2.185 0.849 0.00 0.00 -0.275 OA ATOM 51 N LIG 1 -11.554 2.195 -0.905 0.00 0.00 -0.315 N ATOM 52 H LIG 1 -11.915 3.038 -0.473 0.00 0.00 +0.149 HD ATOM 53 C LIG 1 -12.286 1.634 -2.012 0.00 0.00 +0.104 C ATOM 54 C LIG 1 -13.111 0.421 -1.598 0.00 0.00 +0.019 C ATOM 55 C LIG 1 -12.319 -0.667 -0.866 0.00 0.00 +0.003 C ATOM 56 C LIG 1 -10.863 -0.746 -1.321 0.00 0.00 +0.017 C ATOM 57 C LIG 1 -9.290 -0.378 0.621 0.00 0.00 +0.036 C ATOM 58 C LIG 1 -7.840 0.053 0.822 0.00 0.00 +0.114 C ENDBRANCH 41 44 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 13