REMARK Name = BDB059676 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.749 1.376 1.493 0.00 0.00 +0.109 A ATOM 2 C LIG 1 -2.045 1.725 2.646 0.00 0.00 +0.030 A ATOM 3 C LIG 1 -0.742 1.248 2.830 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.138 0.438 1.864 0.00 0.00 +0.033 A ATOM 5 C LIG 1 -0.844 0.134 0.692 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -2.147 0.602 0.501 0.00 0.00 +0.030 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.151 -0.116 1.994 0.00 0.00 -0.285 N ATOM 8 H LIG 1 1.475 -0.673 1.212 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 2.006 -0.028 3.082 0.00 0.00 +0.217 C ATOM 10 O LIG 1 1.805 0.587 4.122 0.00 0.00 -0.275 OA BRANCH 9 11 ATOM 11 C LIG 1 3.274 -0.836 2.851 0.00 0.00 +0.096 C BRANCH 11 12 ATOM 12 C LIG 1 4.234 -0.784 4.042 0.00 0.00 +0.018 C BRANCH 12 13 ATOM 13 C LIG 1 5.373 -1.792 3.911 0.00 0.00 +0.096 C BRANCH 13 14 ATOM 14 C LIG 1 6.281 -1.460 2.748 0.00 0.00 +0.213 C ATOM 15 N LIG 1 7.332 -0.634 3.069 0.00 0.00 -0.314 N ATOM 16 H LIG 1 7.419 -0.284 4.014 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 6.053 -1.871 1.616 0.00 0.00 -0.276 OA BRANCH 15 18 ATOM 18 C LIG 1 8.282 -0.185 2.068 0.00 0.00 +0.123 C BRANCH 18 19 ATOM 19 C LIG 1 7.832 1.105 1.371 0.00 0.00 +0.123 C BRANCH 19 20 ATOM 20 N LIG 1 8.883 1.681 0.550 0.00 0.00 -0.314 N ATOM 21 H LIG 1 9.479 2.394 0.950 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 9.117 1.240 -0.736 0.00 0.00 +0.213 C ATOM 23 O LIG 1 8.442 0.378 -1.282 0.00 0.00 -0.276 OA BRANCH 22 24 ATOM 24 C LIG 1 10.300 1.936 -1.388 0.00 0.00 +0.096 C BRANCH 24 25 ATOM 25 C LIG 1 10.607 1.456 -2.806 0.00 0.00 +0.009 C BRANCH 25 26 ATOM 26 C LIG 1 11.087 0.003 -2.931 0.00 0.00 +0.002 C BRANCH 26 27 ATOM 27 C LIG 1 12.294 -0.390 -2.068 0.00 0.00 +0.016 C BRANCH 27 28 ATOM 28 C LIG 1 13.574 0.424 -2.294 0.00 0.00 +0.069 C ATOM 29 C LIG 1 14.703 0.071 -1.320 0.00 0.00 +0.108 C ATOM 30 C LIG 1 16.061 0.326 -1.984 0.00 0.00 +0.105 C ATOM 31 N LIG 1 16.924 -0.556 -1.229 0.00 0.00 -0.294 N ATOM 32 H LIG 1 17.924 -0.667 -1.344 0.00 0.00 +0.151 HD ATOM 33 C LIG 1 16.181 -1.594 -0.684 0.00 0.00 +0.300 C ATOM 34 O LIG 1 16.628 -2.578 -0.128 0.00 0.00 -0.253 OA ATOM 35 C LIG 1 15.955 -0.110 -3.447 0.00 0.00 +0.093 C ATOM 36 N LIG 1 14.838 -1.302 -0.883 0.00 0.00 -0.294 N ATOM 37 H LIG 1 14.162 -1.817 -0.332 0.00 0.00 +0.151 HD ATOM 38 S LIG 1 14.262 0.246 -3.975 0.00 0.00 -0.154 S ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 39 ATOM 39 S LIG 1 -4.425 1.921 1.262 0.00 0.00 +0.075 S ATOM 40 O LIG 1 -4.725 2.885 2.303 0.00 0.00 -0.150 OA ATOM 41 O LIG 1 -4.561 2.267 -0.137 0.00 0.00 -0.150 OA BRANCH 39 42 ATOM 42 N LIG 1 -5.329 0.505 1.588 0.00 0.00 -0.192 N BRANCH 42 49 ATOM 43 C LIG 1 -9.270 0.383 0.016 0.00 0.00 +0.060 A ATOM 44 C LIG 1 -8.328 -0.588 -0.412 0.00 0.00 +0.007 A ATOM 45 C LIG 1 -7.002 -0.533 0.092 0.00 0.00 +0.007 A ATOM 46 C LIG 1 -6.074 -1.509 -0.341 0.00 0.00 +0.010 A ATOM 47 C LIG 1 -6.430 -2.515 -1.239 0.00 0.00 +0.001 A ATOM 48 C LIG 1 -7.724 -2.568 -1.733 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -6.655 0.492 1.009 0.00 0.00 +0.060 A ATOM 50 C LIG 1 -7.609 1.420 1.439 0.00 0.00 +0.027 A ATOM 51 C LIG 1 -8.658 -1.616 -1.326 0.00 0.00 +0.010 A ATOM 52 C LIG 1 -8.911 1.362 0.951 0.00 0.00 +0.027 A BRANCH 43 53 ATOM 53 N LIG 1 -10.654 0.257 -0.406 0.00 0.00 -0.192 N BRANCH 53 54 ATOM 54 S LIG 1 -11.309 1.671 -1.120 0.00 0.00 +0.075 S ATOM 55 O LIG 1 -11.916 2.458 -0.063 0.00 0.00 -0.150 OA ATOM 56 O LIG 1 -10.329 2.256 -2.011 0.00 0.00 -0.150 OA BRANCH 54 60 ATOM 57 C LIG 1 -14.646 0.070 -3.802 0.00 0.00 +0.120 A ATOM 58 C LIG 1 -14.966 0.761 -2.630 0.00 0.00 +0.047 A ATOM 59 C LIG 1 -13.951 1.260 -1.808 0.00 0.00 +0.032 A ATOM 60 C LIG 1 -12.614 1.050 -2.154 0.00 0.00 +0.109 A ATOM 61 C LIG 1 -12.282 0.380 -3.334 0.00 0.00 +0.032 A ATOM 62 C LIG 1 -13.302 -0.113 -4.149 0.00 0.00 +0.047 A BRANCH 57 64 ATOM 63 C LIG 1 -16.920 -0.269 -4.409 0.00 0.00 +0.277 C ATOM 64 O LIG 1 -15.539 -0.474 -4.683 0.00 0.00 -0.495 OA ENDBRANCH 57 64 ENDBRANCH 54 60 ENDBRANCH 53 54 BRANCH 53 65 ATOM 65 C LIG 1 -11.520 -0.427 0.602 0.00 0.00 +0.251 C BRANCH 65 66 ATOM 66 C LIG 1 -12.652 -1.227 0.013 0.00 0.00 +0.324 C ATOM 67 O LIG 1 -13.796 -1.268 0.442 0.00 0.00 -0.249 OA BRANCH 66 68 ATOM 68 O LIG 1 -12.298 -1.979 -1.048 0.00 0.00 -0.479 OA ATOM 69 H LIG 1 -13.130 -2.409 -1.341 0.00 0.00 +0.295 HD ENDBRANCH 66 68 ENDBRANCH 65 66 ENDBRANCH 53 65 ENDBRANCH 43 53 ENDBRANCH 42 49 BRANCH 42 70 ATOM 70 C LIG 1 -5.255 -0.013 2.984 0.00 0.00 +0.251 C BRANCH 70 71 ATOM 71 C LIG 1 -4.140 -1.020 3.150 0.00 0.00 +0.324 C ATOM 72 O LIG 1 -3.625 -1.711 2.285 0.00 0.00 -0.249 OA BRANCH 71 73 ATOM 73 O LIG 1 -3.739 -1.136 4.434 0.00 0.00 -0.479 OA ATOM 74 H LIG 1 -3.008 -1.791 4.399 0.00 0.00 +0.295 HD ENDBRANCH 71 73 ENDBRANCH 70 71 ENDBRANCH 42 70 ENDBRANCH 39 42 ENDBRANCH 1 39 TORSDOF 26