REMARK Name = BDB054765 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.783 -0.510 -0.320 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.815 -0.595 1.148 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 0.638 -1.566 1.417 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 1.738 -0.351 1.490 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.584 -1.052 -0.856 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 -0.750 -2.419 -0.464 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -0.302 -2.978 -1.121 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -1.772 -0.238 -0.312 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -3.088 -0.432 -1.103 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 -4.074 0.693 -0.763 0.00 0.00 +0.216 C ATOM 11 N LIG 1 -4.320 0.903 0.574 0.00 0.00 -0.314 N ATOM 12 H LIG 1 -3.848 0.333 1.264 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -4.617 1.352 -1.648 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 -5.158 1.994 1.046 0.00 0.00 +0.119 C BRANCH 14 15 ATOM 15 C LIG 1 -6.580 1.569 1.468 0.00 0.00 +0.057 C ATOM 16 C LIG 1 -6.511 0.638 2.694 0.00 0.00 +0.022 C ATOM 17 C LIG 1 -7.333 0.842 0.343 0.00 0.00 +0.022 C BRANCH 15 18 ATOM 18 C LIG 1 -7.350 2.842 1.853 0.00 0.00 +0.218 C ATOM 19 O LIG 1 -7.732 3.093 2.992 0.00 0.00 -0.275 OA ATOM 20 N LIG 1 -7.582 3.744 0.856 0.00 0.00 -0.329 N ATOM 21 H LIG 1 -7.417 3.548 -0.123 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -8.134 4.559 1.091 0.00 0.00 +0.145 HD ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 24 ATOM 23 C LIG 1 -4.092 -2.327 0.366 0.00 0.00 +0.008 C ATOM 24 C LIG 1 -3.726 -1.843 -1.037 0.00 0.00 -0.005 C ATOM 25 C LIG 1 -4.949 -1.952 -1.957 0.00 0.00 +0.008 C ENDBRANCH 9 24 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 26 ATOM 26 C LIG 1 1.962 -1.268 -1.004 0.00 0.00 +0.106 C BRANCH 26 27 ATOM 27 N LIG 1 3.357 -0.931 -0.699 0.00 0.00 -0.286 NA ATOM 28 C LIG 1 3.881 0.425 -0.924 0.00 0.00 +0.033 C ATOM 29 C LIG 1 3.587 1.414 0.223 0.00 0.00 +0.029 C ATOM 30 C LIG 1 3.365 1.036 -2.244 0.00 0.00 +0.029 C ATOM 31 C LIG 1 5.424 0.273 -1.076 0.00 0.00 +0.135 C ATOM 32 N LIG 1 6.057 -0.396 0.058 0.00 0.00 -0.267 N ATOM 33 C LIG 1 5.456 -1.560 0.555 0.00 0.00 +0.234 C ATOM 34 O LIG 1 6.078 -2.470 1.109 0.00 0.00 -0.274 OA ATOM 35 C LIG 1 3.925 -1.633 0.461 0.00 0.00 +0.181 C BRANCH 32 36 ATOM 36 C LIG 1 7.450 -0.170 0.309 0.00 0.00 +0.057 A ATOM 37 C LIG 1 7.973 -0.140 1.622 0.00 0.00 +0.062 A ATOM 38 CL LIG 1 6.961 -0.170 3.030 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 9.345 0.053 1.840 0.00 0.00 +0.024 A ATOM 40 C LIG 1 10.206 0.238 0.761 0.00 0.00 +0.040 A ATOM 41 C LIG 1 9.688 0.244 -0.526 0.00 0.00 +0.125 A ATOM 42 F LIG 1 10.511 0.435 -1.565 0.00 0.00 -0.205 F ATOM 43 C LIG 1 8.329 0.053 -0.761 0.00 0.00 +0.063 A ENDBRANCH 32 36 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 13