REMARK Name = BDB004176 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.972 -1.367 -0.723 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.130 0.109 -1.104 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -0.350 1.063 -0.199 0.00 0.00 +0.002 C BRANCH 3 4 ATOM 4 C LIG 1 -0.478 2.511 -0.680 0.00 0.00 +0.019 C BRANCH 4 5 ATOM 5 C LIG 1 0.263 3.502 0.216 0.00 0.00 +0.104 C BRANCH 5 6 ATOM 6 N LIG 1 1.699 3.335 0.133 0.00 0.00 -0.313 N ATOM 7 H LIG 1 2.173 3.559 -0.736 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 2.440 2.691 1.097 0.00 0.00 +0.251 C ATOM 9 O LIG 1 1.982 2.299 2.167 0.00 0.00 -0.272 OA BRANCH 8 10 ATOM 10 C LIG 1 3.912 2.486 0.736 0.00 0.00 +0.324 C BRANCH 10 11 ATOM 11 O LIG 1 4.199 2.941 -0.584 0.00 0.00 -0.483 OA BRANCH 11 12 ATOM 12 C LIG 1 5.468 2.738 -1.051 0.00 0.00 +0.123 A ATOM 13 C LIG 1 6.528 2.155 -0.343 0.00 0.00 +0.070 A ATOM 14 C LIG 1 7.826 1.965 -0.889 0.00 0.00 +0.051 A ATOM 15 C LIG 1 7.994 2.407 -2.224 0.00 0.00 +0.073 A ATOM 16 C LIG 1 6.928 2.997 -2.938 0.00 0.00 +0.024 A ATOM 17 C LIG 1 5.678 3.161 -2.354 0.00 0.00 +0.047 A BRANCH 14 18 ATOM 18 N LIG 1 8.801 1.367 -0.106 0.00 0.00 -0.328 N ATOM 19 C LIG 1 10.134 0.922 -0.548 0.00 0.00 +0.121 C ATOM 20 C LIG 1 10.671 0.062 0.620 0.00 0.00 +0.064 C ATOM 21 C LIG 1 12.191 0.161 0.704 0.00 0.00 +0.227 C ATOM 22 O LIG 1 12.830 1.110 0.255 0.00 0.00 -0.275 OA ATOM 23 N LIG 1 12.832 -0.776 1.467 0.00 0.00 -0.256 N ATOM 24 H LIG 1 13.730 -0.354 1.695 0.00 0.00 +0.157 HD ATOM 25 C LIG 1 13.214 -1.927 0.837 0.00 0.00 +0.219 C ATOM 26 O LIG 1 14.411 -2.187 0.721 0.00 0.00 -0.275 OA ATOM 27 C LIG 1 12.147 -2.901 0.394 0.00 0.00 +0.096 C ATOM 28 C LIG 1 10.973 -2.294 -0.360 0.00 0.00 +0.010 C ATOM 29 C LIG 1 10.137 -1.384 0.536 0.00 0.00 +0.018 C ATOM 30 C LIG 1 10.057 0.795 1.823 0.00 0.00 +0.036 C ATOM 31 C LIG 1 8.666 1.199 1.345 0.00 0.00 +0.106 C ENDBRANCH 14 18 BRANCH 15 32 ATOM 32 C LIG 1 9.229 2.318 -2.950 0.00 0.00 +0.101 C ATOM 33 N LIG 1 10.205 2.249 -3.577 0.00 0.00 -0.191 NA ENDBRANCH 15 32 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 34 ATOM 34 C LIG 1 -1.484 -1.685 0.683 0.00 0.00 +0.002 C BRANCH 34 35 ATOM 35 C LIG 1 -1.507 -3.183 1.003 0.00 0.00 +0.019 C BRANCH 35 36 ATOM 36 C LIG 1 -2.524 -3.997 0.205 0.00 0.00 +0.104 C BRANCH 36 38 ATOM 37 C LIG 1 -4.655 -2.900 -0.421 0.00 0.00 +0.215 C ATOM 38 N LIG 1 -3.891 -3.601 0.484 0.00 0.00 -0.315 N ATOM 39 H LIG 1 -4.276 -3.839 1.389 0.00 0.00 +0.149 HD ATOM 40 O LIG 1 -4.265 -2.564 -1.534 0.00 0.00 -0.276 OA BRANCH 37 41 ATOM 41 C LIG 1 -6.063 -2.605 0.040 0.00 0.00 +0.130 C BRANCH 41 49 ATOM 42 C LIG 1 -10.096 -0.065 -3.772 0.00 0.00 +0.052 C ATOM 43 C LIG 1 -9.279 -0.064 -2.520 0.00 0.00 -0.008 A ATOM 44 C LIG 1 -9.500 -0.769 -1.345 0.00 0.00 -0.029 A ATOM 45 C LIG 1 -10.643 -1.722 -1.160 0.00 0.00 +0.045 C ATOM 46 C LIG 1 -8.484 -0.467 -0.340 0.00 0.00 +0.035 A ATOM 47 C LIG 1 -8.492 -0.924 1.059 0.00 0.00 +0.076 C ATOM 48 N LIG 1 -7.464 -1.393 1.672 0.00 0.00 -0.271 NA ATOM 49 C LIG 1 -6.126 -1.488 1.080 0.00 0.00 +0.183 C ATOM 50 C LIG 1 -5.625 -0.155 0.630 0.00 0.00 +0.163 A ATOM 51 N LIG 1 -6.256 0.633 -0.318 0.00 0.00 -0.275 N ATOM 52 C LIG 1 -5.370 1.688 -0.513 0.00 0.00 +0.135 A ATOM 53 C LIG 1 -5.552 2.844 -1.420 0.00 0.00 +0.088 C ATOM 54 N LIG 1 -4.348 1.564 0.310 0.00 0.00 -0.134 NA ATOM 55 N LIG 1 -4.511 0.419 1.028 0.00 0.00 -0.132 NA ATOM 56 C LIG 1 -7.492 0.324 -0.895 0.00 0.00 +0.097 A ATOM 57 S LIG 1 -7.857 0.870 -2.448 0.00 0.00 -0.075 S BRANCH 47 58 ATOM 58 C LIG 1 -9.769 -0.817 1.832 0.00 0.00 +0.001 A ATOM 59 C LIG 1 -10.059 -1.784 2.805 0.00 0.00 +0.011 A ATOM 60 C LIG 1 -11.240 -1.702 3.549 0.00 0.00 +0.020 A ATOM 61 C LIG 1 -12.124 -0.647 3.329 0.00 0.00 +0.041 A ATOM 62 CL LIG 1 -13.579 -0.548 4.242 0.00 0.00 -0.084 Cl ATOM 63 C LIG 1 -11.835 0.332 2.379 0.00 0.00 +0.020 A ATOM 64 C LIG 1 -10.655 0.253 1.633 0.00 0.00 +0.011 A ENDBRANCH 47 58 ENDBRANCH 41 49 ENDBRANCH 37 41 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 17