REMARK Name = BDB053176 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.906 -3.973 -0.812 0.00 0.00 -0.294 N ATOM 2 C LIG 1 -0.659 -3.489 -2.104 0.00 0.00 +0.221 C ATOM 3 O LIG 1 -1.526 -2.886 -2.744 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 0.708 -3.795 -2.728 0.00 0.00 +0.096 C ATOM 5 C LIG 1 1.188 -2.637 -3.640 0.00 0.00 +0.033 C ATOM 6 C LIG 1 2.100 -3.186 -4.745 0.00 0.00 +0.024 C ATOM 7 C LIG 1 1.345 -4.192 -5.616 0.00 0.00 +0.081 C ATOM 8 N LIG 1 0.373 -5.011 -4.894 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 0.281 -5.923 -5.341 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 0.655 -5.145 -3.469 0.00 0.00 +0.094 C BRANCH 5 11 ATOM 11 C LIG 1 1.856 -1.550 -2.808 0.00 0.00 -0.043 A ATOM 12 C LIG 1 3.105 -1.740 -2.198 0.00 0.00 +0.007 A ATOM 13 C LIG 1 3.662 -0.754 -1.374 0.00 0.00 +0.046 A ATOM 14 C LIG 1 2.984 0.443 -1.151 0.00 0.00 +0.121 A ATOM 15 C LIG 1 1.755 0.652 -1.780 0.00 0.00 +0.046 A ATOM 16 C LIG 1 1.189 -0.336 -2.592 0.00 0.00 +0.007 A BRANCH 14 17 ATOM 17 O LIG 1 3.410 1.472 -0.357 0.00 0.00 -0.489 OA BRANCH 17 18 ATOM 18 C LIG 1 4.613 1.252 0.385 0.00 0.00 +0.270 C BRANCH 18 19 ATOM 19 C LIG 1 4.955 2.505 1.194 0.00 0.00 +0.270 C BRANCH 19 20 ATOM 20 O LIG 1 5.445 3.529 0.311 0.00 0.00 -0.486 OA BRANCH 20 21 ATOM 21 C LIG 1 6.575 4.121 0.822 0.00 0.00 +0.157 A ATOM 22 C LIG 1 6.479 5.199 1.709 0.00 0.00 +0.084 A ATOM 23 CL LIG 1 4.953 5.827 2.213 0.00 0.00 -0.080 Cl ATOM 24 C LIG 1 7.640 5.794 2.220 0.00 0.00 +0.027 A ATOM 25 C LIG 1 8.906 5.332 1.839 0.00 0.00 -0.047 A ATOM 26 C LIG 1 10.153 5.990 2.356 0.00 0.00 +0.044 C ATOM 27 C LIG 1 8.997 4.283 0.916 0.00 0.00 +0.027 A ATOM 28 C LIG 1 7.840 3.682 0.410 0.00 0.00 +0.084 A ATOM 29 CL LIG 1 8.030 2.389 -0.720 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 0.081 -4.651 -0.005 0.00 0.00 +0.077 C ATOM 31 C LIG 1 0.210 -4.468 1.489 0.00 0.00 +0.024 C ATOM 32 C LIG 1 1.245 -3.890 0.582 0.00 0.00 +0.024 C ENDBRANCH 1 30 BRANCH 1 33 ATOM 33 C LIG 1 -2.285 -3.932 -0.314 0.00 0.00 +0.143 C BRANCH 33 36 ATOM 34 C LIG 1 -2.765 -0.335 0.898 0.00 0.00 +0.121 A ATOM 35 C LIG 1 -2.437 -1.430 0.100 0.00 0.00 +0.050 A ATOM 36 C LIG 1 -2.606 -2.743 0.569 0.00 0.00 -0.026 A ATOM 37 C LIG 1 -3.131 -2.938 1.857 0.00 0.00 +0.009 A ATOM 38 C LIG 1 -3.457 -1.847 2.675 0.00 0.00 -0.044 A ATOM 39 C LIG 1 -3.263 -0.550 2.183 0.00 0.00 +0.049 A BRANCH 34 40 ATOM 40 O LIG 1 -2.661 0.982 0.538 0.00 0.00 -0.492 OA BRANCH 40 41 ATOM 41 C LIG 1 -2.174 1.247 -0.775 0.00 0.00 +0.233 C BRANCH 41 43 ATOM 42 C LIG 1 -3.486 3.407 -1.413 0.00 0.00 +0.104 C ATOM 43 C LIG 1 -2.199 2.729 -0.992 0.00 0.00 +0.041 C ATOM 44 C LIG 1 -2.329 3.299 -2.382 0.00 0.00 +0.022 C BRANCH 42 45 ATOM 45 C LIG 1 -3.861 4.708 -0.806 0.00 0.00 +0.311 C ATOM 46 O LIG 1 -3.109 5.671 -0.783 0.00 0.00 -0.251 OA BRANCH 45 47 ATOM 47 O LIG 1 -5.116 4.658 -0.290 0.00 0.00 -0.465 OA BRANCH 47 49 ATOM 48 C LIG 1 -5.112 5.871 1.804 0.00 0.00 +0.048 C ATOM 49 C LIG 1 -5.569 5.854 0.358 0.00 0.00 +0.229 C ENDBRANCH 47 49 ENDBRANCH 45 47 ENDBRANCH 42 45 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 34 40 BRANCH 38 50 ATOM 50 C LIG 1 -4.000 -2.066 4.066 0.00 0.00 +0.037 C BRANCH 50 51 ATOM 51 C LIG 1 -5.424 -1.547 4.273 0.00 0.00 +0.033 C BRANCH 51 52 ATOM 52 C LIG 1 -6.454 -2.268 3.407 0.00 0.00 +0.160 C BRANCH 52 53 ATOM 53 O LIG 1 -7.750 -1.783 3.757 0.00 0.00 -0.383 OA ATOM 54 C LIG 1 -8.761 -2.358 2.938 0.00 0.00 +0.193 C ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 38 50 ENDBRANCH 33 36 ENDBRANCH 1 33 TORSDOF 20