REMARK Name = BDB049692 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.443 -1.721 2.702 0.00 0.00 +0.188 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 1.630 -2.136 1.604 0.00 0.00 -0.375 OA BRANCH 2 3 ATOM 3 C LIG 1 0.295 -1.632 1.573 0.00 0.00 +0.188 C BRANCH 3 4 ATOM 4 C LIG 1 -0.583 -2.176 2.701 0.00 0.00 +0.188 C BRANCH 4 5 ATOM 5 O LIG 1 -1.936 -1.732 2.611 0.00 0.00 -0.375 OA BRANCH 5 6 ATOM 6 C LIG 1 -2.146 -0.374 3.006 0.00 0.00 +0.188 C BRANCH 6 7 ATOM 7 C LIG 1 -2.551 0.496 1.812 0.00 0.00 +0.188 C BRANCH 7 8 ATOM 8 O LIG 1 -3.707 0.036 1.111 0.00 0.00 -0.374 OA BRANCH 8 9 ATOM 9 C LIG 1 -4.911 0.104 1.871 0.00 0.00 +0.201 C BRANCH 9 10 ATOM 10 C LIG 1 -6.101 -0.151 0.949 0.00 0.00 +0.257 C BRANCH 10 11 ATOM 11 O LIG 1 -7.308 -0.014 1.711 0.00 0.00 -0.488 OA BRANCH 11 12 ATOM 12 C LIG 1 -8.360 0.328 0.904 0.00 0.00 +0.147 A ATOM 13 C LIG 1 -9.251 -0.617 0.386 0.00 0.00 +0.131 A ATOM 14 C LIG 1 -10.277 -0.168 -0.440 0.00 0.00 +0.042 A ATOM 15 C LIG 1 -10.455 1.211 -0.716 0.00 0.00 +0.024 A ATOM 16 C LIG 1 -9.582 2.155 -0.144 0.00 0.00 +0.076 A ATOM 17 N LIG 1 -9.698 3.475 -0.356 0.00 0.00 -0.255 NA ATOM 18 C LIG 1 -10.695 3.907 -1.158 0.00 0.00 +0.113 A ATOM 19 C LIG 1 -11.606 3.073 -1.766 0.00 0.00 +0.043 A ATOM 20 C LIG 1 -11.505 1.703 -1.529 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -8.550 1.694 0.659 0.00 0.00 +0.076 A BRANCH 13 22 ATOM 22 S LIG 1 -9.022 -2.335 0.793 0.00 0.00 +0.005 S ATOM 23 O LIG 1 -8.831 -2.384 2.236 0.00 0.00 -0.169 OA ATOM 24 O LIG 1 -7.975 -2.800 -0.102 0.00 0.00 -0.169 OA BRANCH 22 25 ATOM 25 C LIG 1 -10.499 -3.339 0.463 0.00 0.00 +0.085 C ATOM 26 C LIG 1 -10.694 -3.606 -1.040 0.00 0.00 +0.035 C ATOM 27 C LIG 1 -11.765 -2.749 1.103 0.00 0.00 +0.035 C ATOM 28 C LIG 1 -10.262 -4.724 1.124 0.00 0.00 +0.035 C ENDBRANCH 22 25 ENDBRANCH 13 22 BRANCH 20 29 ATOM 29 N LIG 1 -12.355 0.794 -2.217 0.00 0.00 -0.314 N ATOM 30 H LIG 1 -11.976 0.620 -3.150 0.00 0.00 +0.152 HD BRANCH 29 31 ATOM 31 C LIG 1 -13.770 0.845 -2.247 0.00 0.00 +0.033 A ATOM 32 C LIG 1 -14.451 0.226 -3.305 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -15.861 0.181 -3.322 0.00 0.00 +0.080 A ATOM 34 C LIG 1 -16.566 0.738 -2.254 0.00 0.00 +0.039 A ATOM 35 S LIG 1 -18.255 0.535 -2.531 0.00 0.00 -0.075 S ATOM 36 C LIG 1 -17.908 -0.252 -4.011 0.00 0.00 +0.157 A ATOM 37 C LIG 1 -15.910 1.333 -1.166 0.00 0.00 +0.019 A ATOM 38 N LIG 1 -16.639 -0.383 -4.320 0.00 0.00 -0.247 NA ATOM 39 C LIG 1 -14.509 1.365 -1.180 0.00 0.00 +0.024 A ENDBRANCH 29 31 ENDBRANCH 20 29 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 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 40 ATOM 40 C LIG 1 2.589 -0.206 2.874 0.00 0.00 +0.188 C BRANCH 40 41 ATOM 41 O LIG 1 3.023 0.379 1.645 0.00 0.00 -0.368 OA BRANCH 41 42 ATOM 42 C LIG 1 3.262 1.775 1.774 0.00 0.00 +0.255 C BRANCH 42 45 ATOM 43 N LIG 1 4.064 2.104 -0.585 0.00 0.00 -0.302 N ATOM 44 H LIG 1 4.097 2.786 -1.334 0.00 0.00 +0.150 HD ATOM 45 C LIG 1 3.249 2.515 0.432 0.00 0.00 +0.239 C ATOM 46 O LIG 1 2.537 3.505 0.252 0.00 0.00 -0.273 OA BRANCH 43 47 ATOM 47 C LIG 1 5.156 1.127 -0.517 0.00 0.00 +0.164 C BRANCH 47 50 ATOM 48 C LIG 1 8.410 2.048 1.410 0.00 0.00 +0.164 C ATOM 49 N LIG 1 7.316 1.258 0.810 0.00 0.00 -0.286 N ATOM 50 C LIG 1 6.406 1.901 -0.013 0.00 0.00 +0.237 C ATOM 51 O LIG 1 6.629 3.053 -0.399 0.00 0.00 -0.274 OA ATOM 52 C LIG 1 7.040 0.070 1.621 0.00 0.00 +0.140 C ATOM 53 C LIG 1 7.849 0.268 2.907 0.00 0.00 +0.134 C ATOM 54 C LIG 1 9.029 1.108 2.452 0.00 0.00 +0.065 C BRANCH 48 57 ATOM 55 N LIG 1 9.590 1.818 -0.738 0.00 0.00 -0.310 N ATOM 56 H LIG 1 8.760 1.307 -0.999 0.00 0.00 +0.149 HD ATOM 57 C LIG 1 9.518 2.518 0.447 0.00 0.00 +0.234 C ATOM 58 O LIG 1 10.348 3.361 0.781 0.00 0.00 -0.274 OA BRANCH 55 59 ATOM 59 C LIG 1 10.499 2.206 -1.790 0.00 0.00 +0.139 C BRANCH 59 63 ATOM 60 C LIG 1 14.252 0.066 -1.531 0.00 0.00 -0.010 A ATOM 61 C LIG 1 13.142 -0.520 -2.153 0.00 0.00 +0.009 A ATOM 62 C LIG 1 11.927 0.166 -2.234 0.00 0.00 +0.006 A ATOM 63 C LIG 1 11.803 1.456 -1.701 0.00 0.00 -0.030 A ATOM 64 C LIG 1 12.907 2.034 -1.063 0.00 0.00 +0.006 A ATOM 65 C LIG 1 14.122 1.348 -0.983 0.00 0.00 +0.009 A BRANCH 60 68 ATOM 66 C LIG 1 14.880 -2.696 0.007 0.00 0.00 +0.067 C ATOM 67 C LIG 1 15.815 -1.854 -0.788 0.00 0.00 +0.053 A ATOM 68 C LIG 1 15.516 -0.664 -1.435 0.00 0.00 +0.042 A ATOM 69 S LIG 1 16.922 -0.069 -2.220 0.00 0.00 -0.075 S ATOM 70 C LIG 1 17.805 -1.415 -1.635 0.00 0.00 +0.156 A ATOM 71 N LIG 1 17.133 -2.269 -0.899 0.00 0.00 -0.252 NA ENDBRANCH 60 68 ENDBRANCH 59 63 ENDBRANCH 55 59 ENDBRANCH 48 57 BRANCH 53 72 ATOM 72 O LIG 1 7.068 0.990 3.859 0.00 0.00 -0.390 OA ATOM 73 H LIG 1 7.636 1.163 4.631 0.00 0.00 +0.210 HD ENDBRANCH 53 72 ENDBRANCH 47 50 BRANCH 47 74 ATOM 74 C LIG 1 5.382 0.409 -1.888 0.00 0.00 -0.011 C ATOM 75 C LIG 1 5.860 1.373 -2.994 0.00 0.00 +0.013 C ATOM 76 C LIG 1 6.420 -0.721 -1.747 0.00 0.00 +0.013 C ATOM 77 C LIG 1 4.058 -0.244 -2.351 0.00 0.00 +0.013 C ENDBRANCH 47 74 ENDBRANCH 43 47 ENDBRANCH 42 45 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 27