REMARK Name = BDB058693 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.457 0.468 -0.119 0.00 0.00 +0.169 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.477 -0.386 -1.265 0.00 0.00 -0.377 OA BRANCH 2 3 ATOM 3 C LIG 1 0.538 -1.398 -1.237 0.00 0.00 +0.188 C BRANCH 3 4 ATOM 4 C LIG 1 1.958 -0.841 -1.385 0.00 0.00 +0.188 C BRANCH 4 5 ATOM 5 O LIG 1 2.190 -0.463 -2.746 0.00 0.00 -0.375 OA BRANCH 5 6 ATOM 6 C LIG 1 3.431 0.220 -2.921 0.00 0.00 +0.188 C BRANCH 6 7 ATOM 7 C LIG 1 3.186 1.723 -3.051 0.00 0.00 +0.189 C BRANCH 7 8 ATOM 8 O LIG 1 4.409 2.455 -3.118 0.00 0.00 -0.365 OA BRANCH 8 9 ATOM 9 C LIG 1 4.970 2.731 -1.837 0.00 0.00 +0.248 C BRANCH 9 11 ATOM 10 C LIG 1 7.468 1.818 -1.656 0.00 0.00 -0.062 C ATOM 11 C LIG 1 6.343 2.223 -1.775 0.00 0.00 -0.069 C BRANCH 10 20 ATOM 12 C LIG 1 10.152 -0.216 2.296 0.00 0.00 +0.133 A ATOM 13 C LIG 1 8.818 0.201 2.163 0.00 0.00 +0.079 A ATOM 14 C LIG 1 8.380 0.712 0.926 0.00 0.00 +0.026 A ATOM 15 C LIG 1 9.233 0.839 -0.194 0.00 0.00 +0.005 A ATOM 16 C LIG 1 10.577 0.441 -0.049 0.00 0.00 +0.048 A ATOM 17 C LIG 1 11.423 0.605 -1.164 0.00 0.00 +0.223 A ATOM 18 N LIG 1 11.026 1.077 -2.366 0.00 0.00 -0.220 NA ATOM 19 C LIG 1 9.731 1.442 -2.473 0.00 0.00 +0.132 A ATOM 20 C LIG 1 8.809 1.356 -1.439 0.00 0.00 +0.051 A ATOM 21 C LIG 1 11.014 -0.082 1.196 0.00 0.00 +0.060 A BRANCH 13 22 ATOM 22 C LIG 1 7.782 0.139 3.242 0.00 0.00 +0.245 C ATOM 23 O LIG 1 6.606 0.399 3.010 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 8.171 -0.206 4.501 0.00 0.00 -0.325 N ATOM 25 H LIG 1 9.126 -0.471 4.709 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 7.466 -0.272 5.222 0.00 0.00 +0.145 HD ENDBRANCH 13 22 BRANCH 12 28 ATOM 27 C LIG 1 11.787 -1.430 3.547 0.00 0.00 +0.277 C ATOM 28 O LIG 1 10.555 -0.717 3.508 0.00 0.00 -0.494 OA ENDBRANCH 12 28 BRANCH 17 29 ATOM 29 O LIG 1 12.746 0.234 -1.015 0.00 0.00 -0.474 OA BRANCH 29 30 ATOM 30 C LIG 1 13.626 0.767 -2.011 0.00 0.00 +0.253 C BRANCH 30 31 ATOM 31 C LIG 1 13.767 -0.182 -3.203 0.00 0.00 +0.111 C ATOM 32 N LIG 1 14.723 0.265 -4.184 0.00 0.00 -0.309 N ATOM 33 H LIG 1 14.666 1.149 -4.678 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 15.293 -0.803 -4.848 0.00 0.00 +0.213 C ATOM 35 O LIG 1 15.941 -0.724 -5.875 0.00 0.00 -0.276 OA ATOM 36 C LIG 1 14.925 -2.071 -4.117 0.00 0.00 +0.098 C ATOM 37 C LIG 1 14.311 -1.555 -2.817 0.00 0.00 +0.035 C ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 17 29 ENDBRANCH 10 20 ENDBRANCH 9 11 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 38 ATOM 38 C LIG 1 -1.875 0.905 0.217 0.00 0.00 +0.124 C BRANCH 38 39 ATOM 39 C LIG 1 -2.589 -0.129 1.066 0.00 0.00 +0.216 C ATOM 40 N LIG 1 -3.752 0.347 1.628 0.00 0.00 -0.303 N ATOM 41 H LIG 1 -4.072 1.283 1.409 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 -2.186 -1.273 1.248 0.00 0.00 -0.276 OA BRANCH 40 43 ATOM 43 C LIG 1 -4.594 -0.467 2.506 0.00 0.00 +0.164 C BRANCH 43 44 ATOM 44 C LIG 1 -6.044 -0.292 1.990 0.00 0.00 +0.237 C ATOM 45 N LIG 1 -6.493 -1.169 1.026 0.00 0.00 -0.286 N ATOM 46 C LIG 1 -7.858 -1.100 0.503 0.00 0.00 +0.164 C ATOM 47 C LIG 1 -7.763 -1.794 -0.853 0.00 0.00 +0.065 C ATOM 48 C LIG 1 -6.670 -2.844 -0.664 0.00 0.00 +0.134 C ATOM 49 C LIG 1 -5.718 -2.200 0.349 0.00 0.00 +0.140 C ATOM 50 O LIG 1 -6.745 0.658 2.346 0.00 0.00 -0.274 OA BRANCH 46 51 ATOM 51 C LIG 1 -8.797 -1.877 1.450 0.00 0.00 +0.234 C ATOM 52 N LIG 1 -9.728 -1.221 2.196 0.00 0.00 -0.310 N ATOM 53 H LIG 1 -10.285 -1.842 2.768 0.00 0.00 +0.149 HD ATOM 54 O LIG 1 -8.692 -3.097 1.610 0.00 0.00 -0.274 OA BRANCH 52 55 ATOM 55 C LIG 1 -10.061 0.187 2.223 0.00 0.00 +0.139 C BRANCH 55 56 ATOM 56 C LIG 1 -11.129 0.527 1.215 0.00 0.00 -0.030 A ATOM 57 C LIG 1 -12.418 -0.012 1.334 0.00 0.00 +0.006 A ATOM 58 C LIG 1 -13.417 0.323 0.415 0.00 0.00 +0.009 A ATOM 59 C LIG 1 -13.146 1.200 -0.642 0.00 0.00 -0.010 A ATOM 60 C LIG 1 -11.857 1.734 -0.765 0.00 0.00 +0.009 A ATOM 61 C LIG 1 -10.858 1.404 0.156 0.00 0.00 +0.006 A BRANCH 59 62 ATOM 62 C LIG 1 -14.183 1.559 -1.608 0.00 0.00 +0.042 A ATOM 63 C LIG 1 -14.232 1.377 -2.984 0.00 0.00 +0.053 A ATOM 64 C LIG 1 -13.212 0.712 -3.837 0.00 0.00 +0.067 C ATOM 65 N LIG 1 -15.366 1.883 -3.602 0.00 0.00 -0.252 NA ATOM 66 C LIG 1 -16.156 2.423 -2.703 0.00 0.00 +0.156 A ATOM 67 S LIG 1 -15.608 2.368 -1.083 0.00 0.00 -0.075 S ENDBRANCH 59 62 ENDBRANCH 55 56 ENDBRANCH 52 55 ENDBRANCH 46 51 BRANCH 48 68 ATOM 68 O LIG 1 -6.041 -3.102 -1.911 0.00 0.00 -0.390 OA ATOM 69 H LIG 1 -5.333 -3.752 -1.755 0.00 0.00 +0.210 HD ENDBRANCH 48 68 ENDBRANCH 43 44 BRANCH 43 70 ATOM 70 C LIG 1 -4.390 -0.114 4.018 0.00 0.00 -0.011 C ATOM 71 C LIG 1 -2.970 -0.542 4.455 0.00 0.00 +0.013 C ATOM 72 C LIG 1 -4.541 1.388 4.328 0.00 0.00 +0.013 C ATOM 73 C LIG 1 -5.394 -0.906 4.882 0.00 0.00 +0.013 C ENDBRANCH 43 70 ENDBRANCH 40 43 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 25