REMARK Name = BDB053178 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.245 -0.387 1.418 0.00 0.00 -0.294 N ATOM 2 C LIG 1 -0.934 -1.154 0.290 0.00 0.00 +0.221 C ATOM 3 O LIG 1 -1.065 -2.386 0.283 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -0.402 -0.512 -1.001 0.00 0.00 +0.096 C ATOM 5 C LIG 1 0.871 0.342 -0.789 0.00 0.00 +0.033 C ATOM 6 C LIG 1 0.875 1.591 -1.692 0.00 0.00 +0.024 C ATOM 7 C LIG 1 0.308 1.344 -3.091 0.00 0.00 +0.081 C ATOM 8 N LIG 1 -0.942 0.588 -3.139 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -1.646 1.099 -3.671 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -1.472 0.198 -1.832 0.00 0.00 +0.094 C BRANCH 5 11 ATOM 11 C LIG 1 2.163 -0.459 -0.917 0.00 0.00 -0.043 A ATOM 12 C LIG 1 3.095 -0.441 0.133 0.00 0.00 +0.007 A ATOM 13 C LIG 1 4.287 -1.170 0.057 0.00 0.00 +0.046 A ATOM 14 C LIG 1 4.571 -1.936 -1.071 0.00 0.00 +0.121 A ATOM 15 C LIG 1 3.659 -1.946 -2.127 0.00 0.00 +0.046 A ATOM 16 C LIG 1 2.468 -1.217 -2.054 0.00 0.00 +0.007 A BRANCH 14 17 ATOM 17 O LIG 1 5.686 -2.700 -1.275 0.00 0.00 -0.489 OA BRANCH 17 18 ATOM 18 C LIG 1 6.582 -2.888 -0.181 0.00 0.00 +0.270 C BRANCH 18 19 ATOM 19 C LIG 1 7.668 -1.815 -0.174 0.00 0.00 +0.270 C BRANCH 19 20 ATOM 20 O LIG 1 8.466 -1.985 1.006 0.00 0.00 -0.486 OA BRANCH 20 21 ATOM 21 C LIG 1 9.699 -1.403 0.849 0.00 0.00 +0.157 A ATOM 22 C LIG 1 9.917 -0.070 1.214 0.00 0.00 +0.084 A ATOM 23 CL LIG 1 8.643 0.924 1.832 0.00 0.00 -0.080 Cl ATOM 24 C LIG 1 11.193 0.493 1.096 0.00 0.00 +0.027 A ATOM 25 C LIG 1 12.267 -0.270 0.618 0.00 0.00 -0.047 A ATOM 26 C LIG 1 13.646 0.320 0.535 0.00 0.00 +0.044 C ATOM 27 C LIG 1 12.053 -1.613 0.285 0.00 0.00 +0.027 A ATOM 28 C LIG 1 10.778 -2.175 0.401 0.00 0.00 +0.084 A ATOM 29 CL LIG 1 10.582 -3.842 -0.015 0.00 0.00 -0.080 Cl ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 5 11 ENDBRANCH 2 4 BRANCH 1 30 ATOM 30 C LIG 1 -1.431 -0.988 2.743 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -0.595 -2.143 3.232 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -2.075 -2.323 3.007 0.00 0.00 +0.024 C ENDBRANCH 1 30 BRANCH 1 33 ATOM 33 C LIG 1 -1.631 1.034 1.357 0.00 0.00 +0.143 C BRANCH 33 38 ATOM 34 C LIG 1 -4.952 2.885 1.070 0.00 0.00 -0.044 A ATOM 35 C LIG 1 -5.847 1.833 0.836 0.00 0.00 +0.049 A ATOM 36 C LIG 1 -5.399 0.513 0.771 0.00 0.00 +0.121 A ATOM 37 C LIG 1 -4.041 0.242 0.947 0.00 0.00 +0.050 A ATOM 38 C LIG 1 -3.119 1.275 1.190 0.00 0.00 -0.026 A ATOM 39 C LIG 1 -3.592 2.594 1.245 0.00 0.00 +0.009 A BRANCH 36 40 ATOM 40 O LIG 1 -6.375 -0.414 0.527 0.00 0.00 -0.491 OA BRANCH 40 41 ATOM 41 C LIG 1 -5.956 -1.773 0.400 0.00 0.00 +0.236 C BRANCH 41 42 ATOM 42 C LIG 1 -7.181 -2.629 0.120 0.00 0.00 +0.015 C ATOM 43 C LIG 1 -8.082 -2.935 1.309 0.00 0.00 +0.011 C ATOM 44 C LIG 1 -7.248 -4.030 0.714 0.00 0.00 +0.011 C BRANCH 42 45 ATOM 45 C LIG 1 -7.861 -2.358 -1.218 0.00 0.00 +0.130 C BRANCH 45 46 ATOM 46 C LIG 1 -7.558 -3.307 -2.358 0.00 0.00 +0.305 C ATOM 47 O LIG 1 -8.336 -3.488 -3.287 0.00 0.00 -0.251 OA BRANCH 46 48 ATOM 48 O LIG 1 -6.349 -3.906 -2.328 0.00 0.00 -0.481 OA ATOM 49 H LIG 1 -5.806 -3.708 -1.545 0.00 0.00 +0.295 HD ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 36 40 BRANCH 34 50 ATOM 50 C LIG 1 -5.434 4.314 1.097 0.00 0.00 +0.037 C BRANCH 50 51 ATOM 51 C LIG 1 -5.683 4.896 -0.299 0.00 0.00 +0.033 C BRANCH 51 52 ATOM 52 C LIG 1 -4.425 5.002 -1.163 0.00 0.00 +0.160 C BRANCH 52 54 ATOM 53 C LIG 1 -3.517 7.084 -0.459 0.00 0.00 +0.193 C ATOM 54 O LIG 1 -3.351 5.672 -0.504 0.00 0.00 -0.383 OA ENDBRANCH 52 54 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 34 50 ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 20