REMARK Name = BDB033959 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.499 -0.880 -0.293 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.639 -1.546 0.905 0.00 0.00 -0.309 N ATOM 3 H LIG 1 1.541 -1.453 1.376 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.424 -1.104 -1.076 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.602 0.156 -0.576 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 3.710 -0.998 0.060 0.00 0.00 +0.213 C ATOM 7 N LIG 1 2.842 -0.555 -0.913 0.00 0.00 -0.304 N ATOM 8 H LIG 1 2.919 -0.967 -1.836 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 3.478 -0.878 1.260 0.00 0.00 -0.276 OA BRANCH 6 11 ATOM 10 C LIG 1 6.009 -1.923 0.537 0.00 0.00 +0.013 C ATOM 11 C LIG 1 4.950 -1.657 -0.512 0.00 0.00 +0.092 C ENDBRANCH 6 11 ENDBRANCH 5 7 BRANCH 5 12 ATOM 12 C LIG 1 1.148 1.079 -1.716 0.00 0.00 +0.094 C BRANCH 12 13 ATOM 13 C LIG 1 2.047 2.268 -1.855 0.00 0.00 +0.082 A ATOM 14 S LIG 1 3.179 2.362 -3.140 0.00 0.00 -0.072 S ATOM 15 C LIG 1 3.688 3.911 -2.580 0.00 0.00 +0.041 A ATOM 16 C LIG 1 2.959 4.241 -1.436 0.00 0.00 +0.079 A ATOM 17 C LIG 1 3.214 5.473 -0.800 0.00 0.00 +0.030 A ATOM 18 C LIG 1 4.181 6.340 -1.323 0.00 0.00 +0.022 A ATOM 19 C LIG 1 4.888 5.987 -2.465 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 6.070 7.070 -3.096 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 4.660 4.772 -3.115 0.00 0.00 +0.037 A ATOM 22 N LIG 1 2.029 3.297 -1.035 0.00 0.00 -0.244 NA ENDBRANCH 12 13 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 2 23 ATOM 23 C LIG 1 -0.287 -2.592 1.367 0.00 0.00 +0.094 C BRANCH 23 24 ATOM 24 C LIG 1 0.311 -3.382 2.551 0.00 0.00 +0.059 C BRANCH 24 25 ATOM 25 C LIG 1 1.491 -4.249 2.175 0.00 0.00 -0.046 A ATOM 26 C LIG 1 2.774 -3.948 2.647 0.00 0.00 +0.004 A ATOM 27 C LIG 1 3.856 -4.772 2.334 0.00 0.00 +0.000 A ATOM 28 C LIG 1 3.669 -5.899 1.538 0.00 0.00 +0.000 A ATOM 29 C LIG 1 2.398 -6.205 1.057 0.00 0.00 +0.000 A ATOM 30 C LIG 1 1.314 -5.388 1.376 0.00 0.00 +0.004 A ENDBRANCH 24 25 ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 C LIG 1 -1.646 -1.990 1.804 0.00 0.00 +0.126 C BRANCH 31 32 ATOM 32 N LIG 1 -2.447 -1.540 0.681 0.00 0.00 -0.313 N ATOM 33 H LIG 1 -1.954 -1.317 -0.182 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -3.704 -1.010 0.864 0.00 0.00 +0.217 C ATOM 35 O LIG 1 -4.275 -1.030 1.949 0.00 0.00 -0.275 OA BRANCH 34 36 ATOM 36 C LIG 1 -4.330 -0.491 -0.429 0.00 0.00 +0.086 C ATOM 37 C LIG 1 -4.828 -1.692 -1.237 0.00 0.00 +0.018 C BRANCH 36 38 ATOM 38 C LIG 1 -5.491 0.483 -0.155 0.00 0.00 +0.097 C BRANCH 38 39 ATOM 39 N LIG 1 -5.025 1.821 0.248 0.00 0.00 -0.297 NA ATOM 40 C LIG 1 -6.088 2.540 0.986 0.00 0.00 +0.112 C ATOM 41 C LIG 1 -5.840 4.054 0.998 0.00 0.00 +0.175 C ATOM 42 O LIG 1 -5.901 4.633 -0.315 0.00 0.00 -0.377 OA ATOM 43 C LIG 1 -5.521 3.716 -1.349 0.00 0.00 +0.175 C ATOM 44 C LIG 1 -4.529 2.638 -0.881 0.00 0.00 +0.112 C ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 31 32 ENDBRANCH 23 31 ENDBRANCH 2 23 TORSDOF 13