REMARK Name = BDB061939 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.532 3.159 -1.183 0.00 0.00 -0.375 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.877 3.044 -1.401 0.00 0.00 +0.188 C BRANCH 2 3 ATOM 3 C LIG 1 1.233 2.294 -2.690 0.00 0.00 +0.188 C BRANCH 3 4 ATOM 4 O LIG 1 1.524 0.903 -2.515 0.00 0.00 -0.368 OA BRANCH 4 5 ATOM 5 C LIG 1 2.616 0.587 -1.671 0.00 0.00 +0.255 C BRANCH 5 6 ATOM 6 C LIG 1 3.889 1.458 -1.518 0.00 0.00 +0.239 C ATOM 7 N LIG 1 4.647 1.109 -0.417 0.00 0.00 -0.302 N ATOM 8 H LIG 1 4.564 0.157 -0.074 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 4.183 2.390 -2.259 0.00 0.00 -0.273 OA BRANCH 7 10 ATOM 10 C LIG 1 5.931 1.758 -0.129 0.00 0.00 +0.164 C BRANCH 10 11 ATOM 11 C LIG 1 7.031 0.748 -0.559 0.00 0.00 +0.237 C ATOM 12 N LIG 1 8.232 1.326 -1.002 0.00 0.00 -0.286 N ATOM 13 C LIG 1 9.403 0.454 -1.097 0.00 0.00 +0.164 C ATOM 14 C LIG 1 9.279 -0.165 -2.482 0.00 0.00 +0.065 C ATOM 15 C LIG 1 8.693 0.980 -3.318 0.00 0.00 +0.134 C ATOM 16 C LIG 1 8.127 1.994 -2.297 0.00 0.00 +0.140 C ATOM 17 O LIG 1 6.869 -0.470 -0.454 0.00 0.00 -0.274 OA BRANCH 13 18 ATOM 18 C LIG 1 9.696 -0.458 0.117 0.00 0.00 +0.234 C ATOM 19 N LIG 1 10.379 -1.619 -0.169 0.00 0.00 -0.310 N ATOM 20 H LIG 1 10.590 -1.873 -1.122 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 9.443 -0.111 1.270 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 10.819 -2.528 0.866 0.00 0.00 +0.139 C BRANCH 22 23 ATOM 23 C LIG 1 12.324 -2.621 0.862 0.00 0.00 -0.030 A ATOM 24 C LIG 1 13.090 -1.658 1.534 0.00 0.00 +0.006 A ATOM 25 C LIG 1 14.486 -1.715 1.510 0.00 0.00 +0.009 A ATOM 26 C LIG 1 15.136 -2.734 0.808 0.00 0.00 -0.010 A ATOM 27 C LIG 1 14.375 -3.689 0.124 0.00 0.00 +0.009 A ATOM 28 C LIG 1 12.979 -3.632 0.150 0.00 0.00 +0.006 A BRANCH 26 29 ATOM 29 C LIG 1 16.592 -2.784 0.761 0.00 0.00 +0.042 A ATOM 30 C LIG 1 17.479 -2.162 -0.104 0.00 0.00 +0.053 A ATOM 31 C LIG 1 17.134 -1.250 -1.227 0.00 0.00 +0.067 C ATOM 32 N LIG 1 18.818 -2.443 0.131 0.00 0.00 -0.252 NA ATOM 33 C LIG 1 18.923 -3.261 1.154 0.00 0.00 +0.156 A ATOM 34 S LIG 1 17.456 -3.734 1.899 0.00 0.00 -0.075 S ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 13 18 BRANCH 15 35 ATOM 35 O LIG 1 7.666 0.479 -4.161 0.00 0.00 -0.390 OA ATOM 36 H LIG 1 8.080 -0.085 -4.838 0.00 0.00 +0.210 HD ENDBRANCH 15 35 ENDBRANCH 10 11 BRANCH 10 37 ATOM 37 C LIG 1 6.032 2.195 1.367 0.00 0.00 -0.011 C ATOM 38 C LIG 1 5.956 0.998 2.333 0.00 0.00 +0.013 C ATOM 39 C LIG 1 4.868 3.158 1.699 0.00 0.00 +0.013 C ATOM 40 C LIG 1 7.348 2.957 1.625 0.00 0.00 +0.013 C ENDBRANCH 10 37 ENDBRANCH 7 10 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 41 ATOM 41 C LIG 1 -1.236 1.948 -0.918 0.00 0.00 +0.188 C BRANCH 41 42 ATOM 42 C LIG 1 -0.779 1.183 0.331 0.00 0.00 +0.188 C BRANCH 42 43 ATOM 43 O LIG 1 -0.428 2.005 1.442 0.00 0.00 -0.376 OA BRANCH 43 44 ATOM 44 C LIG 1 -1.505 2.744 2.025 0.00 0.00 +0.178 C BRANCH 44 45 ATOM 45 C LIG 1 -2.321 1.883 2.995 0.00 0.00 +0.132 C BRANCH 45 47 ATOM 46 C LIG 1 -4.599 1.888 2.083 0.00 0.00 +0.244 C ATOM 47 N LIG 1 -3.441 1.190 2.372 0.00 0.00 -0.309 N ATOM 48 H LIG 1 -3.520 0.196 2.544 0.00 0.00 +0.149 HD ATOM 49 O LIG 1 -4.696 3.105 2.176 0.00 0.00 -0.270 OA BRANCH 46 53 ATOM 50 C LIG 1 -8.102 -0.433 1.104 0.00 0.00 -0.018 A ATOM 51 C LIG 1 -8.189 0.787 1.798 0.00 0.00 +0.009 A ATOM 52 C LIG 1 -7.048 1.536 2.094 0.00 0.00 +0.013 A ATOM 53 C LIG 1 -5.785 1.071 1.717 0.00 0.00 +0.037 A ATOM 54 C LIG 1 -5.674 -0.130 1.013 0.00 0.00 +0.013 A ATOM 55 C LIG 1 -6.824 -0.871 0.710 0.00 0.00 +0.009 A BRANCH 50 65 ATOM 56 C LIG 1 -13.896 -5.550 -1.160 0.00 0.00 +0.109 C ATOM 57 C LIG 1 -12.671 -4.806 -0.675 0.00 0.00 +0.217 C ATOM 58 N LIG 1 -12.837 -3.516 -0.128 0.00 0.00 -0.268 N ATOM 59 C LIG 1 -14.153 -2.829 -0.083 0.00 0.00 +0.081 C ATOM 60 C LIG 1 -15.106 -3.481 0.936 0.00 0.00 +0.028 C ATOM 61 C LIG 1 -14.093 -1.340 0.273 0.00 0.00 +0.049 C ATOM 62 C LIG 1 -12.924 -0.653 -0.417 0.00 0.00 +0.104 C ATOM 63 C LIG 1 -11.669 -1.343 0.080 0.00 0.00 -0.005 A ATOM 64 C LIG 1 -10.482 -0.614 0.325 0.00 0.00 +0.015 A ATOM 65 C LIG 1 -9.312 -1.223 0.805 0.00 0.00 -0.017 A ATOM 66 C LIG 1 -9.353 -2.606 1.008 0.00 0.00 +0.010 A ATOM 67 C LIG 1 -10.505 -3.349 0.719 0.00 0.00 +0.024 A ATOM 68 C LIG 1 -11.670 -2.742 0.231 0.00 0.00 +0.042 A ATOM 69 O LIG 1 -11.586 -5.379 -0.811 0.00 0.00 -0.276 OA BRANCH 62 70 ATOM 70 N LIG 1 -12.924 0.769 -0.047 0.00 0.00 -0.337 N ATOM 71 H LIG 1 -12.800 0.900 0.954 0.00 0.00 +0.147 HD BRANCH 70 72 ATOM 72 C LIG 1 -13.833 1.677 -0.590 0.00 0.00 +0.028 A ATOM 73 C LIG 1 -14.451 1.510 -1.836 0.00 0.00 +0.024 A ATOM 74 C LIG 1 -15.311 2.487 -2.354 0.00 0.00 +0.022 A ATOM 75 C LIG 1 -15.541 3.659 -1.641 0.00 0.00 +0.041 A ATOM 76 CL LIG 1 -16.600 4.856 -2.276 0.00 0.00 -0.084 Cl ATOM 77 C LIG 1 -14.907 3.868 -0.422 0.00 0.00 +0.022 A ATOM 78 C LIG 1 -14.049 2.888 0.088 0.00 0.00 +0.024 A ENDBRANCH 70 72 ENDBRANCH 62 70 ENDBRANCH 50 65 ENDBRANCH 46 53 ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 23