REMARK Name = BDB045022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.346 -1.410 -0.316 0.00 0.00 +0.091 C ATOM 2 C LIG 1 0.496 -0.143 -0.485 0.00 0.00 +0.035 C ATOM 3 C LIG 1 -0.626 -0.295 -1.528 0.00 0.00 +0.090 C ATOM 4 C LIG 1 -0.187 -1.235 -2.660 0.00 0.00 +0.093 C ATOM 5 N LIG 1 0.134 -2.591 -2.201 0.00 0.00 -0.314 NA ATOM 6 H LIG 1 0.844 -3.000 -2.811 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 0.581 -2.657 -0.801 0.00 0.00 +0.101 C ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.977 1.064 -2.108 0.00 0.00 +0.218 C ATOM 9 N LIG 1 -1.963 1.830 -1.572 0.00 0.00 -0.304 N ATOM 10 H LIG 1 -2.086 2.679 -2.109 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -0.347 1.536 -3.058 0.00 0.00 -0.275 OA BRANCH 9 12 ATOM 12 C LIG 1 -3.058 1.533 -0.647 0.00 0.00 +0.134 C BRANCH 12 13 ATOM 13 C LIG 1 -2.585 1.097 0.735 0.00 0.00 -0.023 A ATOM 14 C LIG 1 -2.831 -0.184 1.260 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -2.383 -0.533 2.537 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -1.682 0.389 3.309 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -1.426 1.663 2.808 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -1.873 2.014 1.532 0.00 0.00 +0.006 A ENDBRANCH 12 13 BRANCH 12 19 ATOM 19 C LIG 1 -4.229 0.763 -1.257 0.00 0.00 -0.023 A ATOM 20 C LIG 1 -4.143 0.033 -2.452 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -5.252 -0.652 -2.958 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.469 -0.614 -2.284 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -6.583 0.114 -1.104 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.476 0.797 -0.598 0.00 0.00 +0.006 A ENDBRANCH 12 19 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 25 ATOM 25 N LIG 1 2.595 -1.251 -1.083 0.00 0.00 -0.186 NA ATOM 26 H LIG 1 2.554 -1.160 -2.096 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 S LIG 1 4.018 -1.915 -0.508 0.00 0.00 +0.059 S ATOM 28 O LIG 1 3.696 -3.140 0.189 0.00 0.00 -0.153 OA ATOM 29 O LIG 1 4.955 -1.888 -1.608 0.00 0.00 -0.153 OA BRANCH 27 34 ATOM 30 C LIG 1 5.834 2.254 3.509 0.00 0.00 +0.044 C ATOM 31 C LIG 1 5.357 1.233 2.518 0.00 0.00 -0.050 A ATOM 32 C LIG 1 4.869 -0.005 2.959 0.00 0.00 +0.005 A ATOM 33 C LIG 1 4.455 -0.971 2.040 0.00 0.00 +0.029 A ATOM 34 C LIG 1 4.534 -0.697 0.673 0.00 0.00 +0.105 A ATOM 35 C LIG 1 5.041 0.522 0.218 0.00 0.00 +0.029 A ATOM 36 C LIG 1 5.453 1.483 1.142 0.00 0.00 +0.005 A ENDBRANCH 27 34 ENDBRANCH 25 27 ENDBRANCH 1 25 TORSDOF 7