REMARK Name = BDB019629 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.628 -0.079 1.422 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.404 -1.065 0.453 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.473 -1.598 -0.283 0.00 0.00 -0.017 A ATOM 4 C LIG 1 -2.769 -1.125 -0.032 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -3.014 -0.159 0.958 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -1.932 0.361 1.680 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.237 -2.634 -1.297 0.00 0.00 -0.015 A ATOM 8 C LIG 1 -1.210 -4.011 -0.973 0.00 0.00 -0.040 A ATOM 9 C LIG 1 -1.420 -4.494 0.439 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -0.966 -4.954 -1.986 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -0.761 -4.536 -3.296 0.00 0.00 +0.124 A ATOM 12 F LIG 1 -0.528 -5.447 -4.249 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -0.789 -3.190 -3.630 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -1.028 -2.243 -2.634 0.00 0.00 +0.011 A ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 1.712 0.561 1.589 0.00 0.00 -0.307 N ATOM 16 H LIG 1 1.780 0.396 0.592 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 0.488 0.507 2.213 0.00 0.00 +0.244 C ATOM 18 O LIG 1 0.285 0.941 3.340 0.00 0.00 -0.270 OA BRANCH 15 19 ATOM 19 C LIG 1 2.847 1.168 2.244 0.00 0.00 +0.140 C BRANCH 19 24 ATOM 20 C LIG 1 5.920 -0.162 0.424 0.00 0.00 +0.124 A ATOM 21 C LIG 1 6.293 0.947 -0.340 0.00 0.00 +0.091 A ATOM 22 C LIG 1 5.551 2.129 -0.268 0.00 0.00 +0.124 A ATOM 23 C LIG 1 4.441 2.200 0.580 0.00 0.00 +0.051 A ATOM 24 C LIG 1 4.062 1.103 1.362 0.00 0.00 -0.023 A ATOM 25 C LIG 1 4.808 -0.078 1.267 0.00 0.00 +0.051 A BRANCH 20 27 ATOM 26 C LIG 1 7.668 -1.544 -0.418 0.00 0.00 +0.277 C ATOM 27 O LIG 1 6.548 -1.377 0.441 0.00 0.00 -0.495 OA ENDBRANCH 20 27 BRANCH 22 28 ATOM 28 O LIG 1 5.797 3.280 -0.968 0.00 0.00 -0.495 OA ATOM 29 C LIG 1 6.940 3.296 -1.814 0.00 0.00 +0.277 C ENDBRANCH 22 28 ENDBRANCH 19 24 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 30 ATOM 30 C LIG 1 -4.416 0.345 1.203 0.00 0.00 +0.138 C BRANCH 30 31 ATOM 31 N LIG 1 -4.685 1.446 0.303 0.00 0.00 -0.329 N ATOM 32 H LIG 1 -3.891 2.047 0.116 0.00 0.00 +0.147 HD BRANCH 31 33 ATOM 33 C LIG 1 -5.923 2.018 0.231 0.00 0.00 +0.090 C ATOM 34 C LIG 1 -6.076 3.360 -0.434 0.00 0.00 +0.073 C ATOM 35 C LIG 1 -7.559 3.341 -0.705 0.00 0.00 +0.031 C ATOM 36 C LIG 1 -8.083 2.478 0.426 0.00 0.00 +0.143 C ATOM 37 N LIG 1 -7.012 1.504 0.715 0.00 0.00 -0.273 NA ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 9