REMARK Name = BDB026589 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.647 1.848 1.241 0.00 0.00 -0.006 A ATOM 2 C LIG 1 -2.767 0.823 0.881 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -3.252 -0.456 0.589 0.00 0.00 +0.126 A ATOM 4 C LIG 1 -4.626 -0.741 0.599 0.00 0.00 +0.011 A ATOM 5 C LIG 1 -5.501 0.297 0.952 0.00 0.00 +0.009 A ATOM 6 C LIG 1 -5.018 1.571 1.277 0.00 0.00 +0.009 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -4.406 4.700 -0.092 0.00 0.00 +0.067 C ATOM 8 C LIG 1 -3.475 4.426 1.034 0.00 0.00 +0.053 A ATOM 9 C LIG 1 -3.152 3.185 1.571 0.00 0.00 +0.042 A ATOM 10 S LIG 1 -1.996 3.392 2.830 0.00 0.00 -0.075 S ATOM 11 C LIG 1 -2.027 5.082 2.564 0.00 0.00 +0.156 A ATOM 12 N LIG 1 -2.839 5.510 1.625 0.00 0.00 -0.252 NA ENDBRANCH 1 9 BRANCH 3 13 ATOM 13 O LIG 1 -2.365 -1.439 0.224 0.00 0.00 -0.489 OA BRANCH 13 14 ATOM 14 C LIG 1 -1.645 -1.948 1.365 0.00 0.00 +0.257 C BRANCH 14 15 ATOM 15 C LIG 1 -0.143 -1.858 1.098 0.00 0.00 +0.201 C BRANCH 15 16 ATOM 16 O LIG 1 0.291 -0.516 1.326 0.00 0.00 -0.374 OA BRANCH 16 17 ATOM 17 C LIG 1 1.606 -0.272 0.828 0.00 0.00 +0.188 C BRANCH 17 18 ATOM 18 C LIG 1 1.995 1.184 1.110 0.00 0.00 +0.188 C BRANCH 18 19 ATOM 19 O LIG 1 1.094 2.126 0.521 0.00 0.00 -0.375 OA BRANCH 19 20 ATOM 20 C LIG 1 1.270 2.333 -0.879 0.00 0.00 +0.188 C BRANCH 20 21 ATOM 21 C LIG 1 2.368 3.361 -1.163 0.00 0.00 +0.188 C BRANCH 21 22 ATOM 22 O LIG 1 2.443 3.756 -2.533 0.00 0.00 -0.374 OA BRANCH 22 23 ATOM 23 C LIG 1 2.848 2.746 -3.461 0.00 0.00 +0.201 C BRANCH 23 24 ATOM 24 C LIG 1 4.300 2.300 -3.277 0.00 0.00 +0.257 C BRANCH 24 25 ATOM 25 O LIG 1 4.349 1.263 -2.288 0.00 0.00 -0.488 OA BRANCH 25 26 ATOM 26 C LIG 1 5.581 0.750 -2.001 0.00 0.00 +0.139 A ATOM 27 C LIG 1 5.615 -0.271 -1.059 0.00 0.00 +0.156 A ATOM 28 N LIG 1 6.740 -0.903 -0.641 0.00 0.00 -0.253 NA ATOM 29 C LIG 1 7.915 -0.494 -1.181 0.00 0.00 +0.079 A ATOM 30 C LIG 1 7.972 0.512 -2.145 0.00 0.00 +0.030 A ATOM 31 C LIG 1 6.794 1.142 -2.552 0.00 0.00 +0.049 A BRANCH 29 32 ATOM 32 C LIG 1 9.167 -1.226 -0.746 0.00 0.00 +0.284 C BRANCH 32 33 ATOM 33 O LIG 1 10.261 -0.312 -0.620 0.00 0.00 -0.486 OA BRANCH 33 34 ATOM 34 C LIG 1 11.497 -0.844 -0.362 0.00 0.00 +0.123 A ATOM 35 C LIG 1 12.544 0.092 -0.415 0.00 0.00 +0.077 A ATOM 36 C LIG 1 13.851 -0.348 -0.177 0.00 0.00 +0.113 A ATOM 37 C LIG 1 14.066 -1.684 0.109 0.00 0.00 +0.156 A ATOM 38 O LIG 1 15.404 -1.864 0.297 0.00 0.00 -0.434 OA ATOM 39 C LIG 1 15.939 -0.609 0.108 0.00 0.00 +0.249 A ATOM 40 C LIG 1 13.066 -2.644 0.182 0.00 0.00 +0.052 A ATOM 41 N LIG 1 15.044 0.325 -0.174 0.00 0.00 -0.207 NA ATOM 42 C LIG 1 11.760 -2.188 -0.060 0.00 0.00 +0.049 A BRANCH 39 43 ATOM 43 C LIG 1 17.377 -0.416 0.220 0.00 0.00 +0.146 A ATOM 44 N LIG 1 17.881 0.764 0.003 0.00 0.00 -0.164 NA ATOM 45 N LIG 1 19.249 0.926 0.108 0.00 0.00 -0.232 N ATOM 46 C LIG 1 19.739 2.265 -0.165 0.00 0.00 +0.176 C ATOM 47 C LIG 1 20.135 -0.095 0.416 0.00 0.00 +0.267 A ATOM 48 O LIG 1 21.355 0.017 0.494 0.00 0.00 -0.266 OA ATOM 49 C LIG 1 19.526 -1.416 0.666 0.00 0.00 +0.074 A ATOM 50 C LIG 1 18.208 -1.593 0.577 0.00 0.00 +0.040 A ENDBRANCH 39 43 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 3 13 BRANCH 4 51 ATOM 51 C LIG 1 -5.101 -2.117 0.195 0.00 0.00 +0.143 C BRANCH 51 52 ATOM 52 N LIG 1 -6.494 -2.413 0.481 0.00 0.00 -0.310 N ATOM 53 H LIG 1 -7.095 -2.636 -0.302 0.00 0.00 +0.149 HD ATOM 54 C LIG 1 -6.885 -2.869 1.722 0.00 0.00 +0.234 C ATOM 55 O LIG 1 -6.134 -2.899 2.695 0.00 0.00 -0.274 OA BRANCH 54 56 ATOM 56 C LIG 1 -8.348 -3.349 1.818 0.00 0.00 +0.164 C ATOM 57 N LIG 1 -9.100 -3.295 0.555 0.00 0.00 -0.286 N ATOM 58 C LIG 1 -9.774 -2.250 -0.049 0.00 0.00 +0.237 C ATOM 59 O LIG 1 -10.375 -2.489 -1.107 0.00 0.00 -0.274 OA ATOM 60 C LIG 1 -9.268 -4.638 0.006 0.00 0.00 +0.140 C ATOM 61 C LIG 1 -8.401 -5.552 0.869 0.00 0.00 +0.134 C ATOM 62 C LIG 1 -8.380 -4.830 2.210 0.00 0.00 +0.065 C BRANCH 61 63 ATOM 63 O LIG 1 -8.929 -6.862 0.995 0.00 0.00 -0.390 OA ATOM 64 H LIG 1 -9.788 -6.808 1.447 0.00 0.00 +0.210 HD ENDBRANCH 61 63 BRANCH 58 65 ATOM 65 C LIG 1 -9.657 -0.776 0.472 0.00 0.00 +0.165 C BRANCH 65 66 ATOM 66 N LIG 1 -10.376 0.117 -0.454 0.00 0.00 -0.281 N ATOM 67 C LIG 1 -11.757 0.193 -0.583 0.00 0.00 +0.248 C ATOM 68 O LIG 1 -12.623 -0.318 0.099 0.00 0.00 -0.270 OA ATOM 69 C LIG 1 -12.027 1.038 -1.752 0.00 0.00 +0.042 A ATOM 70 C LIG 1 -10.809 1.377 -2.336 0.00 0.00 -0.018 A ATOM 71 C LIG 1 -10.775 2.177 -3.465 0.00 0.00 +0.006 A ATOM 72 C LIG 1 -11.993 2.629 -3.990 0.00 0.00 +0.000 A ATOM 73 C LIG 1 -13.216 2.278 -3.389 0.00 0.00 +0.001 A ATOM 74 C LIG 1 -13.242 1.468 -2.253 0.00 0.00 +0.013 A ATOM 75 C LIG 1 -9.695 0.742 -1.577 0.00 0.00 +0.144 C ENDBRANCH 65 66 BRANCH 65 76 ATOM 76 C LIG 1 -9.921 -0.462 1.968 0.00 0.00 +0.012 C ATOM 77 C LIG 1 -9.947 1.047 2.258 0.00 0.00 +0.009 C ATOM 78 C LIG 1 -11.146 -1.137 2.584 0.00 0.00 +0.009 C ENDBRANCH 65 76 ENDBRANCH 58 65 ENDBRANCH 54 56 ENDBRANCH 51 52 ENDBRANCH 4 51 TORSDOF 26