REMARK Name = BDB064920 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.301 1.617 1.999 0.00 0.00 -0.299 NA ATOM 2 C LIG 1 0.261 1.484 0.652 0.00 0.00 +0.087 C ATOM 3 C LIG 1 -0.843 1.328 -0.407 0.00 0.00 +0.047 C ATOM 4 C LIG 1 -2.086 2.168 -0.112 0.00 0.00 +0.121 C ATOM 5 C LIG 1 -1.740 3.327 0.808 0.00 0.00 +0.047 C ATOM 6 C LIG 1 -1.150 2.818 2.124 0.00 0.00 +0.087 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.717 1.625 3.082 0.00 0.00 +0.125 C BRANCH 7 8 ATOM 8 C LIG 1 1.701 0.442 3.123 0.00 0.00 +0.246 C BRANCH 8 9 ATOM 9 O LIG 1 2.744 0.692 2.180 0.00 0.00 -0.473 OA BRANCH 9 13 ATOM 10 C LIG 1 5.479 -1.392 1.557 0.00 0.00 +0.153 A ATOM 11 O LIG 1 5.033 -1.827 2.772 0.00 0.00 -0.355 OA ATOM 12 N LIG 1 3.916 -1.094 3.149 0.00 0.00 -0.040 NA ATOM 13 C LIG 1 3.716 -0.240 2.147 0.00 0.00 +0.255 A ATOM 14 C LIG 1 4.658 -0.379 1.120 0.00 0.00 +0.115 A BRANCH 10 15 ATOM 15 C LIG 1 6.697 -2.075 1.013 0.00 0.00 +0.146 C BRANCH 15 18 ATOM 16 C LIG 1 9.533 -0.949 -1.082 0.00 0.00 +0.164 C ATOM 17 N LIG 1 8.092 -1.193 -0.891 0.00 0.00 -0.287 N ATOM 18 C LIG 1 7.630 -0.994 0.419 0.00 0.00 +0.227 C ATOM 19 O LIG 1 7.961 0.006 1.060 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 7.435 -0.300 -1.840 0.00 0.00 +0.140 C ATOM 21 C LIG 1 8.386 0.890 -2.076 0.00 0.00 +0.134 C ATOM 22 C LIG 1 9.659 0.554 -1.311 0.00 0.00 +0.065 C BRANCH 16 25 ATOM 23 N LIG 1 11.755 -1.073 -0.015 0.00 0.00 -0.307 N ATOM 24 H LIG 1 12.008 -0.295 -0.604 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 10.465 -1.556 -0.008 0.00 0.00 +0.234 C ATOM 26 O LIG 1 10.108 -2.465 0.742 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 12.757 -1.546 0.932 0.00 0.00 +0.100 C ATOM 28 C LIG 1 13.358 -2.871 0.454 0.00 0.00 +0.033 C BRANCH 27 32 ATOM 29 C LIG 1 15.568 1.704 1.619 0.00 0.00 -0.010 A ATOM 30 C LIG 1 14.431 1.552 2.415 0.00 0.00 +0.009 A ATOM 31 C LIG 1 13.543 0.494 2.189 0.00 0.00 +0.006 A ATOM 32 C LIG 1 13.775 -0.441 1.168 0.00 0.00 -0.027 A ATOM 33 C LIG 1 14.912 -0.278 0.366 0.00 0.00 +0.006 A ATOM 34 C LIG 1 15.800 0.779 0.596 0.00 0.00 +0.009 A BRANCH 29 37 ATOM 35 C LIG 1 18.703 1.560 2.390 0.00 0.00 +0.067 C ATOM 36 C LIG 1 17.862 2.769 2.162 0.00 0.00 +0.053 A ATOM 37 C LIG 1 16.510 2.799 1.847 0.00 0.00 +0.042 A ATOM 38 S LIG 1 15.992 4.429 1.702 0.00 0.00 -0.075 S ATOM 39 C LIG 1 17.575 4.957 2.062 0.00 0.00 +0.156 A ATOM 40 N LIG 1 18.463 4.014 2.281 0.00 0.00 -0.252 NA ENDBRANCH 29 37 ENDBRANCH 27 32 ENDBRANCH 23 27 ENDBRANCH 16 25 BRANCH 21 41 ATOM 41 O LIG 1 8.689 0.995 -3.464 0.00 0.00 -0.390 OA ATOM 42 H LIG 1 9.197 1.818 -3.594 0.00 0.00 +0.210 HD ENDBRANCH 21 41 ENDBRANCH 15 18 BRANCH 15 43 ATOM 43 C LIG 1 6.309 -3.339 0.205 0.00 0.00 +0.002 C ATOM 44 C LIG 1 5.502 -3.096 -1.074 0.00 0.00 +0.008 C ATOM 45 C LIG 1 7.512 -4.243 -0.086 0.00 0.00 +0.008 C ENDBRANCH 15 43 ENDBRANCH 10 15 ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 46 ATOM 46 O LIG 1 -2.606 2.688 -1.342 0.00 0.00 -0.373 OA BRANCH 46 47 ATOM 47 C LIG 1 -3.980 2.358 -1.646 0.00 0.00 +0.126 C ATOM 48 C LIG 1 -4.217 1.040 -2.419 0.00 0.00 +0.076 C ATOM 49 C LIG 1 -5.337 1.777 -3.200 0.00 0.00 +0.180 C ATOM 50 C LIG 1 -4.586 3.087 -2.866 0.00 0.00 +0.076 C BRANCH 49 51 ATOM 51 O LIG 1 -6.664 1.687 -2.629 0.00 0.00 -0.473 OA BRANCH 51 52 ATOM 52 C LIG 1 -7.303 0.480 -2.828 0.00 0.00 +0.217 A ATOM 53 N LIG 1 -7.156 -0.137 -4.012 0.00 0.00 -0.221 NA ATOM 54 C LIG 1 -7.817 -1.303 -4.141 0.00 0.00 +0.116 A ATOM 55 C LIG 1 -8.616 -1.855 -3.145 0.00 0.00 +0.043 A ATOM 56 C LIG 1 -8.774 -1.195 -1.920 0.00 0.00 +0.037 A ATOM 57 C LIG 1 -8.078 0.008 -1.779 0.00 0.00 +0.090 A BRANCH 56 58 ATOM 58 N LIG 1 -9.508 -1.749 -0.887 0.00 0.00 -0.321 N ATOM 59 C LIG 1 -9.848 -1.013 0.355 0.00 0.00 +0.091 C ATOM 60 C LIG 1 -10.998 0.009 0.068 0.00 0.00 +0.127 C ATOM 61 N LIG 1 -12.196 -0.689 -0.473 0.00 0.00 -0.324 N ATOM 62 C LIG 1 -11.907 -1.690 -1.528 0.00 0.00 +0.127 C ATOM 63 C LIG 1 -10.359 -2.157 1.254 0.00 0.00 +0.026 C ATOM 64 C LIG 1 -10.916 -3.206 0.278 0.00 0.00 +0.026 C ATOM 65 C LIG 1 -10.700 -2.598 -1.122 0.00 0.00 +0.091 C BRANCH 61 66 ATOM 66 C LIG 1 -13.305 0.137 -0.760 0.00 0.00 +0.074 A ATOM 67 C LIG 1 -13.328 1.222 -1.655 0.00 0.00 +0.160 A ATOM 68 N LIG 1 -14.463 1.917 -1.887 0.00 0.00 -0.132 NA ATOM 69 N LIG 1 -15.636 1.576 -1.260 0.00 0.00 -0.147 NA ATOM 70 C LIG 1 -15.651 0.559 -0.372 0.00 0.00 +0.099 A ATOM 71 C LIG 1 -14.506 -0.178 -0.112 0.00 0.00 +0.057 A BRANCH 70 72 ATOM 72 C LIG 1 -16.942 0.245 0.234 0.00 0.00 +0.044 A ATOM 73 C LIG 1 -17.210 0.488 1.592 0.00 0.00 +0.126 A ATOM 74 C LIG 1 -18.453 0.182 2.149 0.00 0.00 +0.046 A ATOM 75 C LIG 1 -19.451 -0.380 1.351 0.00 0.00 +0.004 A ATOM 76 C LIG 1 -19.204 -0.642 0.003 0.00 0.00 +0.001 A ATOM 77 C LIG 1 -17.964 -0.325 -0.550 0.00 0.00 +0.014 A BRANCH 73 78 ATOM 78 O LIG 1 -16.237 1.045 2.380 0.00 0.00 -0.506 OA ATOM 79 H LIG 1 -16.620 1.267 3.247 0.00 0.00 +0.292 HD ENDBRANCH 73 78 ENDBRANCH 70 72 BRANCH 67 80 ATOM 80 N LIG 1 -12.178 1.659 -2.326 0.00 0.00 -0.340 N ATOM 81 H LIG 1 -12.443 2.408 -2.958 0.00 0.00 +0.144 HD ATOM 82 H LIG 1 -11.713 0.893 -2.799 0.00 0.00 +0.144 HD ENDBRANCH 67 80 ENDBRANCH 61 66 ENDBRANCH 56 58 ENDBRANCH 51 52 ENDBRANCH 49 51 ENDBRANCH 46 47 ENDBRANCH 4 46 TORSDOF 21