REMARK Name = BDB050312 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.002 1.589 2.811 0.00 0.00 -0.050 S ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -4.879 -0.688 3.030 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -4.524 -0.798 1.689 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -3.290 -0.297 1.252 0.00 0.00 +0.002 A ATOM 5 C LIG 1 -2.413 0.286 2.200 0.00 0.00 +0.085 A ATOM 6 C LIG 1 -1.194 0.797 1.722 0.00 0.00 +0.045 A ATOM 7 C LIG 1 -0.864 0.742 0.356 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -1.734 0.157 -0.555 0.00 0.00 +0.002 A ATOM 9 N LIG 1 -2.759 0.346 3.511 0.00 0.00 -0.253 NA ATOM 10 C LIG 1 -2.942 -0.363 -0.109 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -3.959 -0.146 3.903 0.00 0.00 +0.124 A BRANCH 2 13 ATOM 12 O LIG 1 -6.196 -1.847 4.573 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -6.169 -1.176 3.548 0.00 0.00 +0.246 C ATOM 14 N LIG 1 -7.330 -0.890 2.870 0.00 0.00 -0.307 N ATOM 15 H LIG 1 -8.136 -1.255 3.365 0.00 0.00 +0.149 HD BRANCH 14 16 ATOM 16 C LIG 1 -7.580 0.327 2.115 0.00 0.00 +0.139 C BRANCH 16 17 ATOM 17 C LIG 1 -8.747 0.205 1.171 0.00 0.00 -0.030 A ATOM 18 C LIG 1 -9.069 -0.996 0.530 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -10.128 -1.060 -0.390 0.00 0.00 +0.023 A ATOM 20 C LIG 1 -10.897 0.066 -0.720 0.00 0.00 +0.030 A ATOM 21 C LIG 1 -10.545 1.266 -0.080 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -9.494 1.340 0.844 0.00 0.00 +0.007 A BRANCH 20 23 ATOM 23 N LIG 1 -11.942 0.037 -1.647 0.00 0.00 -0.330 N ATOM 24 C LIG 1 -13.152 0.806 -1.291 0.00 0.00 +0.105 C ATOM 25 C LIG 1 -14.373 0.352 -2.090 0.00 0.00 +0.019 C ATOM 26 C LIG 1 -14.596 -1.156 -1.965 0.00 0.00 +0.003 C ATOM 27 C LIG 1 -13.295 -1.960 -2.063 0.00 0.00 +0.019 C ATOM 28 C LIG 1 -12.134 -1.101 -2.553 0.00 0.00 +0.105 C ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 13 ENDBRANCH 1 6 BRANCH 1 29 ATOM 29 S LIG 1 0.973 -0.031 3.626 0.00 0.00 -0.050 S BRANCH 29 30 ATOM 30 C LIG 1 2.085 -0.525 2.300 0.00 0.00 +0.045 A ATOM 31 C LIG 1 3.196 0.249 1.917 0.00 0.00 +0.085 A ATOM 32 C LIG 1 4.008 -0.249 0.869 0.00 0.00 +0.002 A ATOM 33 C LIG 1 5.123 0.499 0.457 0.00 0.00 +0.024 A ATOM 34 C LIG 1 5.412 1.717 1.068 0.00 0.00 +0.055 A ATOM 35 C LIG 1 4.583 2.124 2.096 0.00 0.00 +0.124 A ATOM 36 C LIG 1 3.711 -1.475 0.250 0.00 0.00 +0.010 A ATOM 37 C LIG 1 2.611 -2.224 0.651 0.00 0.00 +0.002 A ATOM 38 N LIG 1 3.500 1.425 2.515 0.00 0.00 -0.253 NA ATOM 39 C LIG 1 1.801 -1.751 1.675 0.00 0.00 +0.018 A BRANCH 34 40 ATOM 40 C LIG 1 6.566 2.574 0.703 0.00 0.00 +0.246 C ATOM 41 N LIG 1 7.059 2.442 -0.576 0.00 0.00 -0.307 N ATOM 42 H LIG 1 6.645 1.800 -1.233 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 7.020 3.361 1.526 0.00 0.00 -0.270 OA BRANCH 41 44 ATOM 44 C LIG 1 8.249 3.142 -1.011 0.00 0.00 +0.139 C BRANCH 44 45 ATOM 45 C LIG 1 9.409 2.189 -1.119 0.00 0.00 -0.030 A ATOM 46 C LIG 1 9.820 1.682 -2.353 0.00 0.00 +0.007 A ATOM 47 C LIG 1 10.894 0.784 -2.431 0.00 0.00 +0.023 A ATOM 48 C LIG 1 11.596 0.355 -1.292 0.00 0.00 +0.030 A ATOM 49 C LIG 1 11.152 0.864 -0.062 0.00 0.00 +0.023 A ATOM 50 C LIG 1 10.082 1.764 0.029 0.00 0.00 +0.007 A BRANCH 48 51 ATOM 51 N LIG 1 12.653 -0.535 -1.381 0.00 0.00 -0.326 N ATOM 52 C LIG 1 13.453 -0.663 -2.613 0.00 0.00 +0.133 C ATOM 53 C LIG 1 14.922 -0.962 -2.264 0.00 0.00 +0.178 C ATOM 54 O LIG 1 15.107 -2.162 -1.501 0.00 0.00 -0.377 OA ATOM 55 C LIG 1 13.994 -2.468 -0.646 0.00 0.00 +0.178 C ATOM 56 C LIG 1 13.185 -1.237 -0.203 0.00 0.00 +0.133 C ENDBRANCH 48 51 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 34 40 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 11