REMARK Name = BDB026580 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.378 0.488 0.180 0.00 0.00 -0.303 N ATOM 2 H LIG 1 -1.603 -0.083 -0.151 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -2.040 1.706 0.729 0.00 0.00 +0.216 C ATOM 4 O LIG 1 -2.861 2.597 0.952 0.00 0.00 -0.276 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.567 1.937 1.025 0.00 0.00 +0.124 C BRANCH 5 6 ATOM 6 C LIG 1 0.333 0.712 0.980 0.00 0.00 +0.169 C BRANCH 6 7 ATOM 7 O LIG 1 0.375 0.080 -0.300 0.00 0.00 -0.376 OA BRANCH 7 8 ATOM 8 C LIG 1 0.884 0.864 -1.388 0.00 0.00 +0.200 C BRANCH 8 9 ATOM 9 C LIG 1 2.336 1.320 -1.248 0.00 0.00 +0.257 C BRANCH 9 10 ATOM 10 O LIG 1 3.168 0.151 -1.261 0.00 0.00 -0.488 OA BRANCH 10 11 ATOM 11 C LIG 1 4.468 0.410 -1.573 0.00 0.00 +0.139 A ATOM 12 C LIG 1 5.457 0.085 -0.655 0.00 0.00 +0.157 A ATOM 13 N LIG 1 6.787 0.241 -0.876 0.00 0.00 -0.247 NA ATOM 14 C LIG 1 7.130 0.728 -2.101 0.00 0.00 +0.126 A ATOM 15 C LIG 1 6.207 1.066 -3.090 0.00 0.00 +0.036 A ATOM 16 C LIG 1 4.854 0.902 -2.815 0.00 0.00 +0.049 A BRANCH 14 17 ATOM 17 C LIG 1 8.601 0.849 -2.385 0.00 0.00 +0.267 C ATOM 18 N LIG 1 9.401 0.488 -1.316 0.00 0.00 -0.280 N ATOM 19 H LIG 1 8.882 0.177 -0.494 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 8.966 1.199 -3.501 0.00 0.00 -0.268 OA BRANCH 18 21 ATOM 21 C LIG 1 10.808 0.451 -1.264 0.00 0.00 +0.036 A ATOM 22 C LIG 1 11.387 0.001 -0.063 0.00 0.00 +0.055 A ATOM 23 C LIG 1 12.782 -0.080 0.023 0.00 0.00 +0.112 A ATOM 24 C LIG 1 13.541 0.303 -1.067 0.00 0.00 +0.156 A ATOM 25 O LIG 1 14.853 0.146 -0.742 0.00 0.00 -0.434 OA ATOM 26 C LIG 1 14.827 -0.352 0.540 0.00 0.00 +0.249 A ATOM 27 C LIG 1 13.024 0.764 -2.266 0.00 0.00 +0.050 A ATOM 28 N LIG 1 13.610 -0.490 1.044 0.00 0.00 -0.208 NA ATOM 29 C LIG 1 11.626 0.832 -2.338 0.00 0.00 +0.027 A BRANCH 26 30 ATOM 30 C LIG 1 16.082 -0.688 1.190 0.00 0.00 +0.146 A ATOM 31 N LIG 1 16.079 -1.291 2.344 0.00 0.00 -0.164 NA ATOM 32 N LIG 1 17.293 -1.629 2.909 0.00 0.00 -0.232 N ATOM 33 C LIG 1 17.241 -2.302 4.190 0.00 0.00 +0.176 C ATOM 34 C LIG 1 18.526 -1.338 2.345 0.00 0.00 +0.267 A ATOM 35 O LIG 1 19.613 -1.625 2.835 0.00 0.00 -0.266 OA ATOM 36 C LIG 1 18.487 -0.633 1.048 0.00 0.00 +0.074 A ATOM 37 C LIG 1 17.331 -0.322 0.474 0.00 0.00 +0.040 A ENDBRANCH 26 30 ENDBRANCH 18 21 ENDBRANCH 14 17 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 3 5 BRANCH 1 38 ATOM 38 C LIG 1 -3.702 0.267 -0.415 0.00 0.00 +0.164 C BRANCH 38 41 ATOM 39 C LIG 1 -6.622 1.946 1.523 0.00 0.00 +0.164 C ATOM 40 N LIG 1 -5.792 1.453 0.412 0.00 0.00 -0.286 N ATOM 41 C LIG 1 -4.795 0.521 0.675 0.00 0.00 +0.237 C ATOM 42 O LIG 1 -4.786 -0.089 1.747 0.00 0.00 -0.274 OA ATOM 43 C LIG 1 -5.731 2.439 -0.666 0.00 0.00 +0.140 C ATOM 44 C LIG 1 -6.512 3.656 -0.183 0.00 0.00 +0.134 C ATOM 45 C LIG 1 -7.394 3.140 0.937 0.00 0.00 +0.065 C BRANCH 39 48 ATOM 46 N LIG 1 -7.796 -0.238 1.537 0.00 0.00 -0.310 N ATOM 47 H LIG 1 -6.931 -0.576 1.142 0.00 0.00 +0.149 HD ATOM 48 C LIG 1 -7.659 0.991 2.144 0.00 0.00 +0.234 C ATOM 49 O LIG 1 -8.343 1.354 3.104 0.00 0.00 -0.274 OA BRANCH 46 50 ATOM 50 C LIG 1 -8.662 -1.252 2.104 0.00 0.00 +0.139 C BRANCH 50 54 ATOM 51 C LIG 1 -12.624 -1.211 0.353 0.00 0.00 -0.010 A ATOM 52 C LIG 1 -12.252 -0.241 1.292 0.00 0.00 +0.009 A ATOM 53 C LIG 1 -10.974 -0.250 1.849 0.00 0.00 +0.006 A ATOM 54 C LIG 1 -10.039 -1.231 1.482 0.00 0.00 -0.030 A ATOM 55 C LIG 1 -10.407 -2.196 0.536 0.00 0.00 +0.006 A ATOM 56 C LIG 1 -11.688 -2.189 -0.019 0.00 0.00 +0.009 A BRANCH 51 59 ATOM 57 C LIG 1 -14.948 -3.455 0.494 0.00 0.00 +0.067 C ATOM 58 C LIG 1 -14.967 -2.154 -0.223 0.00 0.00 +0.053 A ATOM 59 C LIG 1 -13.957 -1.201 -0.250 0.00 0.00 +0.042 A ATOM 60 S LIG 1 -14.457 0.141 -1.203 0.00 0.00 -0.075 S ATOM 61 C LIG 1 -15.949 -0.636 -1.489 0.00 0.00 +0.156 A ATOM 62 N LIG 1 -16.107 -1.820 -0.941 0.00 0.00 -0.252 NA ENDBRANCH 51 59 ENDBRANCH 50 54 ENDBRANCH 46 50 ENDBRANCH 39 48 BRANCH 44 63 ATOM 63 O LIG 1 -5.624 4.675 0.282 0.00 0.00 -0.390 OA ATOM 64 H LIG 1 -5.169 4.376 1.095 0.00 0.00 +0.210 HD ENDBRANCH 44 63 ENDBRANCH 38 41 BRANCH 38 65 ATOM 65 C LIG 1 -3.842 -1.149 -1.072 0.00 0.00 -0.011 C ATOM 66 C LIG 1 -5.243 -1.294 -1.712 0.00 0.00 +0.013 C ATOM 67 C LIG 1 -2.802 -1.304 -2.208 0.00 0.00 +0.013 C ATOM 68 C LIG 1 -3.646 -2.295 -0.068 0.00 0.00 +0.013 C ENDBRANCH 38 65 ENDBRANCH 1 38 TORSDOF 18