REMARK Name = BDB004350 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.873 0.973 1.599 0.00 0.00 +0.031 C ATOM 2 C LIG 1 -0.109 1.244 0.474 0.00 0.00 +0.042 C ATOM 3 C LIG 1 -1.464 1.256 1.194 0.00 0.00 +0.073 C ATOM 4 C LIG 1 -2.412 2.290 0.571 0.00 0.00 +0.054 C ATOM 5 C LIG 1 -3.875 1.887 0.749 0.00 0.00 +0.108 C ATOM 6 N LIG 1 -4.115 0.610 0.065 0.00 0.00 -0.327 N ATOM 7 C LIG 1 -3.048 -0.392 0.091 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -2.102 -0.144 1.262 0.00 0.00 +0.054 C ATOM 9 O LIG 1 -1.173 1.659 2.557 0.00 0.00 -0.373 OA ATOM 10 C LIG 1 0.246 1.772 2.726 0.00 0.00 +0.165 C ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -5.386 0.278 -0.397 0.00 0.00 +0.065 A ATOM 12 C LIG 1 -6.569 0.899 0.051 0.00 0.00 +0.145 A ATOM 13 F LIG 1 -6.529 1.846 1.004 0.00 0.00 -0.204 F ATOM 14 C LIG 1 -7.833 0.555 -0.440 0.00 0.00 +0.044 A ATOM 15 C LIG 1 -7.978 -0.439 -1.413 0.00 0.00 -0.036 A ATOM 16 C LIG 1 -6.817 -1.067 -1.881 0.00 0.00 +0.006 A ATOM 17 C LIG 1 -5.555 -0.710 -1.384 0.00 0.00 +0.026 A BRANCH 15 18 ATOM 18 C LIG 1 -9.341 -0.860 -1.954 0.00 0.00 +0.063 C ATOM 19 C LIG 1 -10.062 -1.904 -1.059 0.00 0.00 +0.068 C ATOM 20 C LIG 1 -11.465 -2.145 -1.630 0.00 0.00 +0.238 C ATOM 21 O LIG 1 -12.270 -0.972 -1.754 0.00 0.00 -0.491 OA ATOM 22 C LIG 1 -11.650 0.119 -2.296 0.00 0.00 +0.128 A ATOM 23 C LIG 1 -12.505 1.136 -2.726 0.00 0.00 +0.091 A ATOM 24 C LIG 1 -11.981 2.278 -3.319 0.00 0.00 +0.120 A ATOM 25 C LIG 1 -10.612 2.421 -3.490 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -9.757 1.411 -3.042 0.00 0.00 +0.011 A ATOM 27 C LIG 1 -10.262 0.259 -2.407 0.00 0.00 +0.003 A BRANCH 19 28 ATOM 28 C LIG 1 -10.058 -1.642 0.447 0.00 0.00 -0.040 A ATOM 29 C LIG 1 -9.134 -2.333 1.254 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -9.078 -2.119 2.633 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -9.946 -1.210 3.231 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -10.866 -0.515 2.451 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -10.921 -0.728 1.071 0.00 0.00 +0.004 A ENDBRANCH 19 28 BRANCH 24 34 ATOM 34 O LIG 1 -12.855 3.236 -3.739 0.00 0.00 -0.507 OA ATOM 35 H LIG 1 -12.353 3.943 -4.176 0.00 0.00 +0.292 HD ENDBRANCH 24 34 ENDBRANCH 15 18 ENDBRANCH 6 11 BRANCH 1 36 ATOM 36 C LIG 1 2.313 1.401 1.307 0.00 0.00 +0.090 C BRANCH 36 47 ATOM 37 N LIG 1 11.567 -0.978 -0.254 0.00 0.00 -0.281 N ATOM 38 C LIG 1 11.138 -1.557 0.932 0.00 0.00 +0.248 C ATOM 39 O LIG 1 11.798 -2.126 1.782 0.00 0.00 -0.270 OA ATOM 40 C LIG 1 9.692 -1.328 1.018 0.00 0.00 +0.045 A ATOM 41 C LIG 1 8.798 -1.748 1.979 0.00 0.00 +0.015 A ATOM 42 C LIG 1 7.462 -1.356 1.835 0.00 0.00 +0.027 A ATOM 43 C LIG 1 7.030 -0.552 0.751 0.00 0.00 +0.073 A ATOM 44 N LIG 1 5.699 -0.155 0.625 0.00 0.00 -0.318 N ATOM 45 C LIG 1 5.368 0.587 -0.606 0.00 0.00 +0.125 C ATOM 46 C LIG 1 4.099 1.438 -0.345 0.00 0.00 +0.110 C ATOM 47 N LIG 1 2.910 0.694 0.161 0.00 0.00 -0.299 NA ATOM 48 C LIG 1 3.262 -0.708 0.475 0.00 0.00 +0.103 C ATOM 49 C LIG 1 6.544 1.486 -1.002 0.00 0.00 +0.252 C ATOM 50 O LIG 1 7.726 0.711 -1.245 0.00 0.00 -0.488 OA ATOM 51 C LIG 1 4.604 -0.932 1.221 0.00 0.00 +0.121 C ATOM 52 C LIG 1 8.006 -0.115 -0.183 0.00 0.00 +0.147 A ATOM 53 C LIG 1 9.318 -0.532 -0.057 0.00 0.00 +0.025 A ATOM 54 C LIG 1 10.504 -0.211 -0.896 0.00 0.00 +0.148 C BRANCH 37 61 ATOM 55 O LIG 1 17.036 -0.383 0.050 0.00 0.00 -0.275 OA ATOM 56 C LIG 1 15.829 -0.543 -0.099 0.00 0.00 +0.219 C ATOM 57 N LIG 1 14.930 0.360 0.407 0.00 0.00 -0.255 N ATOM 58 H LIG 1 15.324 1.141 0.914 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 13.569 0.401 0.207 0.00 0.00 +0.240 C ATOM 60 O LIG 1 12.920 1.381 0.571 0.00 0.00 -0.273 OA ATOM 61 C LIG 1 12.968 -0.761 -0.602 0.00 0.00 +0.163 C ATOM 62 C LIG 1 13.837 -2.013 -0.475 0.00 0.00 +0.041 C ATOM 63 C LIG 1 15.259 -1.687 -0.906 0.00 0.00 +0.098 C ENDBRANCH 37 61 ENDBRANCH 36 47 ENDBRANCH 1 36 TORSDOF 7