REMARK Name = BDB063035 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.231 -2.604 2.242 0.00 0.00 +0.248 C ATOM 2 N LIG 1 -0.520 -1.512 1.802 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.894 -0.982 1.023 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.821 -3.347 3.130 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -3.294 -1.928 0.867 0.00 0.00 +0.134 A ATOM 6 C LIG 1 -2.538 -2.884 1.568 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -3.032 -4.191 1.677 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -4.245 -4.551 1.085 0.00 0.00 +0.024 A ATOM 9 C LIG 1 -5.006 -3.618 0.369 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -4.510 -2.312 0.271 0.00 0.00 +0.069 A BRANCH 5 12 ATOM 11 C LIG 1 -3.742 0.391 0.559 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -2.793 -0.652 0.765 0.00 0.00 -0.494 OA ENDBRANCH 5 12 BRANCH 9 13 ATOM 13 N LIG 1 -6.217 -4.033 -0.194 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -6.449 -5.013 -0.120 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 -7.289 -3.369 -0.783 0.00 0.00 +0.220 A ATOM 16 N LIG 1 -7.310 -2.036 -0.921 0.00 0.00 -0.214 NA ATOM 17 C LIG 1 -8.414 -1.463 -1.456 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -8.379 0.010 -1.570 0.00 0.00 +0.010 A ATOM 19 C LIG 1 -9.515 0.832 -1.389 0.00 0.00 +0.011 A ATOM 20 C LIG 1 -10.857 0.280 -1.001 0.00 0.00 +0.080 C ATOM 21 N LIG 1 -11.405 -0.787 -1.486 0.00 0.00 -0.278 NA ATOM 22 C LIG 1 -10.693 -1.568 -2.486 0.00 0.00 +0.181 C ATOM 23 C LIG 1 -9.420 2.228 -1.554 0.00 0.00 +0.030 A ATOM 24 C LIG 1 -8.199 2.816 -1.869 0.00 0.00 +0.042 A ATOM 25 CL LIG 1 -8.094 4.521 -2.061 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -7.064 2.033 -2.030 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -7.157 0.646 -1.887 0.00 0.00 +0.012 A ATOM 28 C LIG 1 -9.485 -2.211 -1.898 0.00 0.00 +0.018 A ATOM 29 C LIG 1 -9.371 -3.570 -1.724 0.00 0.00 +0.122 A ATOM 30 N LIG 1 -8.294 -4.165 -1.179 0.00 0.00 -0.222 NA BRANCH 20 31 ATOM 31 C LIG 1 -11.617 1.008 0.049 0.00 0.00 +0.077 A ATOM 32 C LIG 1 -12.883 1.547 -0.202 0.00 0.00 +0.132 A ATOM 33 C LIG 1 -13.561 2.240 0.806 0.00 0.00 +0.046 A ATOM 34 C LIG 1 -12.991 2.366 2.076 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -11.736 1.815 2.333 0.00 0.00 +0.039 A ATOM 36 C LIG 1 -11.056 1.142 1.320 0.00 0.00 +0.136 A ATOM 37 F LIG 1 -9.847 0.629 1.591 0.00 0.00 -0.205 F BRANCH 32 38 ATOM 38 O LIG 1 -13.425 1.512 -1.460 0.00 0.00 -0.494 OA ATOM 39 C LIG 1 -14.461 0.530 -1.529 0.00 0.00 +0.277 C ENDBRANCH 32 38 ENDBRANCH 20 31 ENDBRANCH 13 15 ENDBRANCH 9 13 ENDBRANCH 1 6 BRANCH 2 40 ATOM 40 C LIG 1 0.788 -1.174 2.325 0.00 0.00 +0.132 C BRANCH 40 41 ATOM 41 C LIG 1 1.909 -2.055 1.759 0.00 0.00 +0.178 C BRANCH 41 42 ATOM 42 O LIG 1 2.070 -1.968 0.338 0.00 0.00 -0.376 OA BRANCH 42 43 ATOM 43 C LIG 1 2.438 -0.670 -0.132 0.00 0.00 +0.188 C BRANCH 43 44 ATOM 44 C LIG 1 3.122 -0.803 -1.498 0.00 0.00 +0.188 C BRANCH 44 45 ATOM 45 O LIG 1 4.431 -1.389 -1.429 0.00 0.00 -0.376 OA BRANCH 45 46 ATOM 46 C LIG 1 5.419 -0.531 -0.857 0.00 0.00 +0.178 C BRANCH 46 47 ATOM 47 C LIG 1 5.893 -1.089 0.487 0.00 0.00 +0.132 C BRANCH 47 48 ATOM 48 N LIG 1 6.761 -0.175 1.203 0.00 0.00 -0.310 N ATOM 49 H LIG 1 7.767 -0.322 1.180 0.00 0.00 +0.149 HD ATOM 50 C LIG 1 6.278 0.954 1.825 0.00 0.00 +0.251 C ATOM 51 O LIG 1 5.089 1.263 1.844 0.00 0.00 -0.272 OA BRANCH 50 52 ATOM 52 C LIG 1 7.348 1.790 2.527 0.00 0.00 +0.324 C BRANCH 52 53 ATOM 53 O LIG 1 8.605 1.788 1.865 0.00 0.00 -0.482 OA BRANCH 53 54 ATOM 54 C LIG 1 8.758 2.533 0.736 0.00 0.00 +0.134 A ATOM 55 C LIG 1 9.970 2.429 0.073 0.00 0.00 +0.091 A ATOM 56 C LIG 1 11.154 1.607 0.348 0.00 0.00 +0.258 C ATOM 57 N LIG 1 12.091 1.933 -0.598 0.00 0.00 -0.222 N ATOM 58 C LIG 1 11.589 2.812 -1.517 0.00 0.00 +0.255 C ATOM 59 O LIG 1 12.117 3.259 -2.516 0.00 0.00 -0.270 OA ATOM 60 O LIG 1 11.240 0.772 1.228 0.00 0.00 -0.269 OA ATOM 61 C LIG 1 10.238 3.150 -1.078 0.00 0.00 +0.053 A ATOM 62 C LIG 1 9.318 4.010 -1.643 0.00 0.00 +0.014 A ATOM 63 C LIG 1 8.086 4.130 -0.999 0.00 0.00 +0.004 A ATOM 64 C LIG 1 7.808 3.400 0.179 0.00 0.00 +0.046 A BRANCH 57 65 ATOM 65 C LIG 1 13.369 1.260 -0.769 0.00 0.00 +0.171 C ATOM 66 C LIG 1 13.133 -0.138 -1.352 0.00 0.00 +0.240 C ATOM 67 O LIG 1 12.133 -0.451 -1.997 0.00 0.00 -0.273 OA ATOM 68 N LIG 1 14.158 -1.041 -1.175 0.00 0.00 -0.255 N ATOM 69 H LIG 1 14.005 -1.961 -1.565 0.00 0.00 +0.158 HD ATOM 70 C LIG 1 15.287 -0.892 -0.408 0.00 0.00 +0.219 C ATOM 71 O LIG 1 16.087 -1.813 -0.268 0.00 0.00 -0.275 OA ATOM 72 C LIG 1 15.520 0.474 0.194 0.00 0.00 +0.098 C ATOM 73 C LIG 1 14.203 1.169 0.506 0.00 0.00 +0.041 C ENDBRANCH 57 65 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 50 52 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 2 40 TORSDOF 19