REMARK Name = BDB004572 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.919 -1.606 -0.319 0.00 0.00 -0.029 A ATOM 2 C LIG 1 -0.185 -0.791 -0.624 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -1.478 -1.138 -0.208 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -1.657 -2.302 0.540 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -0.565 -3.114 0.860 0.00 0.00 +0.002 A ATOM 6 C LIG 1 0.715 -2.768 0.435 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -2.527 -0.259 -0.551 0.00 0.00 -0.269 N ATOM 8 H LIG 1 -2.270 0.545 -1.104 0.00 0.00 +0.156 HD ATOM 9 C LIG 1 -3.890 -0.490 -0.430 0.00 0.00 +0.308 C ATOM 10 N LIG 1 -4.594 0.674 -0.711 0.00 0.00 -0.269 N ATOM 11 H LIG 1 -4.062 1.528 -0.648 0.00 0.00 +0.156 HD ATOM 12 O LIG 1 -4.399 -1.558 -0.121 0.00 0.00 -0.252 OA BRANCH 10 13 ATOM 13 C LIG 1 -5.992 0.821 -0.821 0.00 0.00 +0.035 A ATOM 14 C LIG 1 -6.882 -0.253 -0.902 0.00 0.00 +0.035 A ATOM 15 C LIG 1 -8.267 -0.036 -1.024 0.00 0.00 +0.057 A ATOM 16 C LIG 1 -8.750 1.279 -1.076 0.00 0.00 +0.012 A ATOM 17 C LIG 1 -7.868 2.355 -1.005 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -6.497 2.126 -0.881 0.00 0.00 +0.023 A BRANCH 15 19 ATOM 19 C LIG 1 -9.204 -1.214 -1.127 0.00 0.00 +0.417 C ATOM 20 F LIG 1 -10.518 -0.869 -1.010 0.00 0.00 -0.166 F ATOM 21 F LIG 1 -8.984 -2.155 -0.168 0.00 0.00 -0.166 F ATOM 22 F LIG 1 -9.097 -1.860 -2.322 0.00 0.00 -0.166 F ENDBRANCH 15 19 ENDBRANCH 10 13 ENDBRANCH 3 7 BRANCH 1 23 ATOM 23 C LIG 1 2.311 -1.224 -0.768 0.00 0.00 +0.138 C BRANCH 23 24 ATOM 24 N LIG 1 3.036 -0.679 0.373 0.00 0.00 -0.324 N ATOM 25 H LIG 1 2.500 0.053 0.830 0.00 0.00 +0.148 HD BRANCH 24 29 ATOM 26 C LIG 1 7.178 1.400 1.793 0.00 0.00 +0.063 A ATOM 27 C LIG 1 6.394 0.816 0.776 0.00 0.00 +0.088 A ATOM 28 C LIG 1 5.111 0.351 1.128 0.00 0.00 +0.041 A ATOM 29 C LIG 1 4.334 -0.208 0.091 0.00 0.00 +0.130 A ATOM 30 N LIG 1 4.798 -0.336 -1.161 0.00 0.00 -0.220 NA ATOM 31 C LIG 1 6.027 0.118 -1.392 0.00 0.00 +0.223 A ATOM 32 C LIG 1 4.660 0.451 2.469 0.00 0.00 +0.013 A ATOM 33 C LIG 1 5.449 1.026 3.455 0.00 0.00 +0.002 A ATOM 34 N LIG 1 6.837 0.695 -0.496 0.00 0.00 -0.235 NA ATOM 35 C LIG 1 6.705 1.503 3.116 0.00 0.00 +0.015 A BRANCH 26 39 ATOM 36 N LIG 1 9.070 1.890 0.299 0.00 0.00 -0.325 N ATOM 37 H LIG 1 8.553 1.450 -0.457 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 10.007 2.228 0.139 0.00 0.00 +0.145 HD ATOM 39 C LIG 1 8.551 1.949 1.558 0.00 0.00 +0.244 C ATOM 40 O LIG 1 9.208 2.446 2.466 0.00 0.00 -0.270 OA ENDBRANCH 26 39 ENDBRANCH 24 29 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 7