REMARK Name = BDB019020 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.056 -1.195 -0.797 0.00 0.00 +0.106 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.669 -0.361 0.982 0.00 0.00 +0.251 C ATOM 3 N LIG 1 -2.423 -0.573 0.465 0.00 0.00 -0.312 N ATOM 4 H LIG 1 -1.695 -0.432 1.156 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -3.755 -0.001 2.159 0.00 0.00 -0.272 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.914 -0.479 0.099 0.00 0.00 +0.324 C BRANCH 6 7 ATOM 7 O LIG 1 -4.980 -1.682 -0.647 0.00 0.00 -0.483 OA BRANCH 7 10 ATOM 8 C LIG 1 -8.150 -1.229 -2.522 0.00 0.00 +0.132 A ATOM 9 C LIG 1 -7.160 -0.995 -1.560 0.00 0.00 +0.092 A ATOM 10 C LIG 1 -6.010 -1.784 -1.545 0.00 0.00 +0.125 A ATOM 11 C LIG 1 -5.860 -2.798 -2.498 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -6.837 -3.008 -3.477 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -7.981 -2.213 -3.496 0.00 0.00 +0.046 A BRANCH 8 14 ATOM 14 O LIG 1 -9.299 -0.470 -2.558 0.00 0.00 -0.454 OA BRANCH 14 16 ATOM 15 C LIG 1 -10.414 0.607 -0.722 0.00 0.00 +0.092 A ATOM 16 C LIG 1 -10.097 -0.577 -1.432 0.00 0.00 +0.153 A ATOM 17 C LIG 1 -10.609 -1.823 -1.045 0.00 0.00 +0.076 A ATOM 18 C LIG 1 -11.410 -1.839 0.077 0.00 0.00 +0.073 A ATOM 19 N LIG 1 -12.071 -2.905 0.701 0.00 0.00 -0.295 N ATOM 20 C LIG 1 -12.769 -2.421 1.829 0.00 0.00 +0.330 A ATOM 21 N LIG 1 -12.523 -1.030 1.871 0.00 0.00 -0.295 N ATOM 22 C LIG 1 -13.004 -0.131 2.879 0.00 0.00 +0.154 C ATOM 23 O LIG 1 -13.445 -3.070 2.611 0.00 0.00 -0.246 OA ATOM 24 C LIG 1 -12.058 -4.268 0.258 0.00 0.00 +0.154 C ATOM 25 C LIG 1 -11.690 -0.677 0.805 0.00 0.00 +0.072 A ATOM 26 C LIG 1 -11.198 0.556 0.434 0.00 0.00 +0.056 A BRANCH 15 27 ATOM 27 N LIG 1 -9.997 1.885 -1.231 0.00 0.00 -0.211 N ATOM 28 H LIG 1 -9.196 1.808 -1.860 0.00 0.00 +0.174 HD BRANCH 27 29 ATOM 29 S LIG 1 -11.202 2.721 -2.119 0.00 0.00 +0.091 S ATOM 30 O LIG 1 -11.765 1.806 -3.094 0.00 0.00 -0.148 OA ATOM 31 O LIG 1 -10.627 3.988 -2.520 0.00 0.00 -0.148 OA BRANCH 29 37 ATOM 32 C LIG 1 -13.879 4.551 1.974 0.00 0.00 +0.086 C ATOM 33 C LIG 1 -13.563 3.889 0.682 0.00 0.00 +0.109 A ATOM 34 N LIG 1 -14.492 3.254 -0.110 0.00 0.00 -0.336 N ATOM 35 C LIG 1 -15.894 3.069 0.180 0.00 0.00 +0.150 C ATOM 36 C LIG 1 -13.853 2.781 -1.223 0.00 0.00 +0.136 A ATOM 37 C LIG 1 -12.529 3.136 -1.060 0.00 0.00 +0.215 A ATOM 38 N LIG 1 -12.363 3.799 0.146 0.00 0.00 -0.213 NA ENDBRANCH 29 37 ENDBRANCH 27 29 ENDBRANCH 15 27 ENDBRANCH 14 16 ENDBRANCH 8 14 ENDBRANCH 7 10 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 39 ATOM 39 C LIG 1 -1.928 -2.715 -0.673 0.00 0.00 +0.047 C BRANCH 39 40 ATOM 40 C LIG 1 -0.815 -3.164 0.276 0.00 0.00 +0.161 C BRANCH 40 41 ATOM 41 O LIG 1 0.468 -2.922 -0.299 0.00 0.00 -0.377 OA BRANCH 41 42 ATOM 42 C LIG 1 1.233 -1.948 0.414 0.00 0.00 +0.188 C BRANCH 42 43 ATOM 43 C LIG 1 2.644 -1.878 -0.174 0.00 0.00 +0.188 C BRANCH 43 44 ATOM 44 O LIG 1 3.383 -0.735 0.255 0.00 0.00 -0.375 OA BRANCH 44 45 ATOM 45 C LIG 1 3.749 -0.764 1.638 0.00 0.00 +0.188 C BRANCH 45 46 ATOM 46 C LIG 1 4.673 0.422 1.929 0.00 0.00 +0.188 C BRANCH 46 47 ATOM 47 O LIG 1 6.062 0.142 1.728 0.00 0.00 -0.377 OA BRANCH 47 48 ATOM 48 C LIG 1 6.453 -0.210 0.404 0.00 0.00 +0.161 C BRANCH 48 49 ATOM 49 C LIG 1 6.312 0.916 -0.617 0.00 0.00 +0.047 C BRANCH 49 50 ATOM 50 C LIG 1 6.932 2.239 -0.170 0.00 0.00 +0.106 C BRANCH 50 51 ATOM 51 N LIG 1 8.349 2.146 0.108 0.00 0.00 -0.312 N ATOM 52 H LIG 1 8.634 1.828 1.031 0.00 0.00 +0.149 HD ATOM 53 C LIG 1 9.314 2.236 -0.872 0.00 0.00 +0.251 C ATOM 54 O LIG 1 9.065 2.411 -2.064 0.00 0.00 -0.272 OA BRANCH 53 55 ATOM 55 C LIG 1 10.739 2.110 -0.342 0.00 0.00 +0.324 C BRANCH 55 56 ATOM 56 O LIG 1 10.863 0.866 0.352 0.00 0.00 -0.482 OA BRANCH 56 57 ATOM 57 C LIG 1 11.651 -0.017 -0.320 0.00 0.00 +0.134 A ATOM 58 C LIG 1 13.027 0.081 -0.391 0.00 0.00 +0.091 A ATOM 59 C LIG 1 13.965 1.070 0.142 0.00 0.00 +0.258 C ATOM 60 N LIG 1 15.220 0.680 -0.246 0.00 0.00 -0.222 N ATOM 61 C LIG 1 15.183 -0.510 -0.919 0.00 0.00 +0.255 C ATOM 62 O LIG 1 16.111 -1.184 -1.325 0.00 0.00 -0.270 OA ATOM 63 O LIG 1 13.656 2.056 0.785 0.00 0.00 -0.269 OA ATOM 64 C LIG 1 13.778 -0.883 -1.040 0.00 0.00 +0.053 A ATOM 65 C LIG 1 13.205 -1.989 -1.642 0.00 0.00 +0.014 A ATOM 66 C LIG 1 11.814 -2.106 -1.573 0.00 0.00 +0.004 A ATOM 67 C LIG 1 11.042 -1.131 -0.910 0.00 0.00 +0.046 A BRANCH 60 68 ATOM 68 C LIG 1 16.433 1.323 0.239 0.00 0.00 +0.171 C ATOM 69 C LIG 1 16.998 0.509 1.409 0.00 0.00 +0.240 C ATOM 70 O LIG 1 16.326 -0.268 2.084 0.00 0.00 -0.273 OA ATOM 71 N LIG 1 18.324 0.729 1.709 0.00 0.00 -0.255 N ATOM 72 H LIG 1 18.695 0.178 2.471 0.00 0.00 +0.158 HD ATOM 73 C LIG 1 19.252 1.393 0.944 0.00 0.00 +0.219 C ATOM 74 O LIG 1 20.447 1.360 1.219 0.00 0.00 -0.275 OA ATOM 75 C LIG 1 18.713 2.200 -0.214 0.00 0.00 +0.098 C ATOM 76 C LIG 1 17.501 1.525 -0.835 0.00 0.00 +0.041 C ENDBRANCH 60 68 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 53 55 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 26