REMARK Name = BDB021099 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.483 -0.101 1.074 0.00 0.00 +0.188 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 0.507 0.845 0.675 0.00 0.00 -0.375 OA BRANCH 2 3 ATOM 3 C LIG 1 1.446 0.378 -0.293 0.00 0.00 +0.188 C BRANCH 3 4 ATOM 4 C LIG 1 2.476 -0.611 0.272 0.00 0.00 +0.188 C BRANCH 4 5 ATOM 5 O LIG 1 3.082 -0.205 1.501 0.00 0.00 -0.377 OA BRANCH 5 6 ATOM 6 C LIG 1 3.847 0.994 1.401 0.00 0.00 +0.161 C BRANCH 6 7 ATOM 7 C LIG 1 4.531 1.266 2.737 0.00 0.00 +0.047 C BRANCH 7 8 ATOM 8 C LIG 1 5.519 0.174 3.144 0.00 0.00 +0.106 C BRANCH 8 9 ATOM 9 N LIG 1 6.646 0.056 2.241 0.00 0.00 -0.312 N ATOM 10 H LIG 1 6.661 -0.697 1.561 0.00 0.00 +0.149 HD ATOM 11 C LIG 1 7.700 0.942 2.233 0.00 0.00 +0.251 C ATOM 12 O LIG 1 7.780 1.910 2.985 0.00 0.00 -0.272 OA BRANCH 11 13 ATOM 13 C LIG 1 8.796 0.613 1.219 0.00 0.00 +0.324 C BRANCH 13 14 ATOM 14 O LIG 1 8.292 -0.255 0.195 0.00 0.00 -0.482 OA BRANCH 14 15 ATOM 15 C LIG 1 8.802 0.050 -1.032 0.00 0.00 +0.134 A ATOM 16 C LIG 1 10.104 -0.199 -1.423 0.00 0.00 +0.091 A ATOM 17 C LIG 1 11.246 -0.798 -0.728 0.00 0.00 +0.258 C ATOM 18 N LIG 1 12.297 -0.789 -1.601 0.00 0.00 -0.222 N ATOM 19 C LIG 1 11.937 -0.261 -2.811 0.00 0.00 +0.255 C ATOM 20 O LIG 1 12.614 -0.086 -3.805 0.00 0.00 -0.270 OA ATOM 21 O LIG 1 11.223 -1.234 0.406 0.00 0.00 -0.269 OA ATOM 22 C LIG 1 10.530 0.113 -2.703 0.00 0.00 +0.053 A ATOM 23 C LIG 1 9.694 0.672 -3.652 0.00 0.00 +0.014 A ATOM 24 C LIG 1 8.369 0.909 -3.278 0.00 0.00 +0.004 A ATOM 25 C LIG 1 7.925 0.592 -1.980 0.00 0.00 +0.046 A BRANCH 18 26 ATOM 26 C LIG 1 13.624 -1.330 -1.330 0.00 0.00 +0.171 C ATOM 27 C LIG 1 13.501 -2.824 -1.033 0.00 0.00 +0.240 C ATOM 28 O LIG 1 12.925 -3.605 -1.789 0.00 0.00 -0.273 OA ATOM 29 N LIG 1 14.022 -3.263 0.158 0.00 0.00 -0.255 N ATOM 30 H LIG 1 13.910 -4.252 0.337 0.00 0.00 +0.158 HD ATOM 31 C LIG 1 14.249 -2.512 1.282 0.00 0.00 +0.219 C ATOM 32 O LIG 1 14.425 -3.055 2.370 0.00 0.00 -0.275 OA ATOM 33 C LIG 1 14.209 -1.011 1.134 0.00 0.00 +0.098 C ATOM 34 C LIG 1 14.444 -0.561 -0.296 0.00 0.00 +0.041 C ENDBRANCH 18 26 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 35 ATOM 35 C LIG 1 -1.614 -0.211 0.049 0.00 0.00 +0.188 C BRANCH 35 36 ATOM 36 O LIG 1 -2.719 -0.980 0.526 0.00 0.00 -0.377 OA BRANCH 36 37 ATOM 37 C LIG 1 -2.483 -2.387 0.516 0.00 0.00 +0.161 C BRANCH 37 38 ATOM 38 C LIG 1 -3.776 -3.136 0.842 0.00 0.00 +0.047 C BRANCH 38 39 ATOM 39 C LIG 1 -4.338 -2.779 2.219 0.00 0.00 +0.106 C BRANCH 39 41 ATOM 40 C LIG 1 -6.217 -1.199 1.931 0.00 0.00 +0.215 C ATOM 41 N LIG 1 -4.894 -1.443 2.248 0.00 0.00 -0.315 N ATOM 42 H LIG 1 -4.236 -0.692 2.062 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 -7.044 -2.091 1.767 0.00 0.00 -0.276 OA BRANCH 40 44 ATOM 44 C LIG 1 -6.537 0.281 1.873 0.00 0.00 +0.130 C BRANCH 44 52 ATOM 45 C LIG 1 -14.072 0.027 -0.186 0.00 0.00 +0.052 C ATOM 46 C LIG 1 -12.638 0.439 -0.079 0.00 0.00 -0.008 A ATOM 47 C LIG 1 -11.519 -0.183 -0.615 0.00 0.00 -0.029 A ATOM 48 C LIG 1 -11.579 -1.457 -1.405 0.00 0.00 +0.045 C ATOM 49 C LIG 1 -10.300 0.555 -0.310 0.00 0.00 +0.035 A ATOM 50 C LIG 1 -8.957 0.287 -0.853 0.00 0.00 +0.076 C ATOM 51 N LIG 1 -7.881 0.309 -0.144 0.00 0.00 -0.271 NA ATOM 52 C LIG 1 -7.934 0.542 1.301 0.00 0.00 +0.183 C ATOM 53 C LIG 1 -8.370 1.951 1.563 0.00 0.00 +0.163 A ATOM 54 N LIG 1 -9.644 2.386 1.235 0.00 0.00 -0.275 N ATOM 55 C LIG 1 -9.705 3.669 1.767 0.00 0.00 +0.135 A ATOM 56 C LIG 1 -10.837 4.617 1.651 0.00 0.00 +0.088 C ATOM 57 N LIG 1 -8.551 3.967 2.331 0.00 0.00 -0.134 NA ATOM 58 N LIG 1 -7.716 2.898 2.200 0.00 0.00 -0.132 NA ATOM 59 C LIG 1 -10.582 1.597 0.558 0.00 0.00 +0.097 A ATOM 60 S LIG 1 -12.231 1.825 0.826 0.00 0.00 -0.075 S BRANCH 50 61 ATOM 61 C LIG 1 -8.815 0.030 -2.318 0.00 0.00 +0.001 A ATOM 62 C LIG 1 -7.823 -0.859 -2.755 0.00 0.00 +0.011 A ATOM 63 C LIG 1 -7.649 -1.101 -4.119 0.00 0.00 +0.020 A ATOM 64 C LIG 1 -8.457 -0.447 -5.047 0.00 0.00 +0.041 A ATOM 65 CL LIG 1 -8.241 -0.741 -6.727 0.00 0.00 -0.084 Cl ATOM 66 C LIG 1 -9.438 0.451 -4.622 0.00 0.00 +0.020 A ATOM 67 C LIG 1 -9.614 0.695 -3.257 0.00 0.00 +0.011 A ENDBRANCH 50 61 ENDBRANCH 44 52 ENDBRANCH 40 44 ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 21