REMARK Name = BDB013276 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.084 -2.085 -0.042 0.00 0.00 +0.136 A ATOM 2 C LIG 1 -2.510 -0.994 0.743 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -3.906 -0.774 0.923 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -4.276 0.343 1.719 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -3.338 1.194 2.309 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.986 0.962 2.124 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -4.837 -1.685 0.319 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.355 -2.778 -0.418 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -1.579 -0.122 1.353 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -2.990 -2.985 -0.588 0.00 0.00 +0.049 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -6.239 -1.449 0.419 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -6.532 -0.600 0.874 0.00 0.00 +0.156 HD ATOM 13 C LIG 1 -7.252 -2.307 0.104 0.00 0.00 +0.308 C ATOM 14 N LIG 1 -8.511 -1.796 -0.041 0.00 0.00 -0.266 N ATOM 15 H LIG 1 -9.085 -2.478 -0.524 0.00 0.00 +0.156 HD ATOM 16 O LIG 1 -7.124 -3.505 -0.146 0.00 0.00 -0.252 OA BRANCH 14 17 ATOM 17 C LIG 1 -9.088 -0.525 0.153 0.00 0.00 +0.079 A ATOM 18 C LIG 1 -8.692 0.420 1.101 0.00 0.00 +0.163 A ATOM 19 C LIG 1 -9.290 1.688 1.125 0.00 0.00 +0.091 A ATOM 20 C LIG 1 -10.350 1.985 0.268 0.00 0.00 +0.032 A ATOM 21 C LIG 1 -10.836 1.031 -0.644 0.00 0.00 -0.038 A ATOM 22 C LIG 1 -10.188 -0.220 -0.673 0.00 0.00 +0.031 A BRANCH 21 23 ATOM 23 C LIG 1 -12.024 1.376 -1.561 0.00 0.00 -0.013 C ATOM 24 C LIG 1 -11.671 2.604 -2.429 0.00 0.00 +0.015 C ATOM 25 C LIG 1 -12.425 0.237 -2.526 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -13.263 1.704 -0.700 0.00 0.00 +0.015 C ENDBRANCH 21 23 BRANCH 18 27 ATOM 27 O LIG 1 -7.719 0.163 2.037 0.00 0.00 -0.491 OA ATOM 28 C LIG 1 -8.250 -0.633 3.105 0.00 0.00 +0.277 C ENDBRANCH 18 27 BRANCH 19 29 ATOM 29 N LIG 1 -8.857 2.665 2.085 0.00 0.00 -0.217 N ATOM 30 H LIG 1 -7.907 2.473 2.417 0.00 0.00 +0.173 HD BRANCH 29 31 ATOM 31 S LIG 1 -9.840 2.860 3.456 0.00 0.00 +0.040 S ATOM 32 O LIG 1 -8.956 2.711 4.591 0.00 0.00 -0.155 OA ATOM 33 O LIG 1 -11.050 2.078 3.330 0.00 0.00 -0.155 OA ATOM 34 C LIG 1 -10.261 4.583 3.306 0.00 0.00 +0.218 C ENDBRANCH 29 31 ENDBRANCH 19 29 ENDBRANCH 14 17 ENDBRANCH 7 11 BRANCH 1 35 ATOM 35 O LIG 1 -0.746 -2.341 -0.256 0.00 0.00 -0.455 OA BRANCH 35 40 ATOM 36 C LIG 1 1.986 -1.135 -2.313 0.00 0.00 +0.126 A ATOM 37 N LIG 1 1.372 -0.423 -3.282 0.00 0.00 -0.240 NA ATOM 38 C LIG 1 0.025 -0.331 -3.241 0.00 0.00 +0.116 A ATOM 39 C LIG 1 -0.762 -0.928 -2.275 0.00 0.00 +0.066 A ATOM 40 C LIG 1 -0.122 -1.675 -1.294 0.00 0.00 +0.133 A ATOM 41 C LIG 1 1.266 -1.796 -1.326 0.00 0.00 +0.090 A BRANCH 36 42 ATOM 42 N LIG 1 3.378 -1.196 -2.411 0.00 0.00 -0.299 N ATOM 43 H LIG 1 3.640 -0.681 -3.248 0.00 0.00 +0.154 HD BRANCH 42 48 ATOM 44 C LIG 1 6.774 -1.550 -0.926 0.00 0.00 +0.134 A ATOM 45 C LIG 1 6.522 -1.309 0.438 0.00 0.00 +0.078 A ATOM 46 C LIG 1 5.209 -1.016 0.843 0.00 0.00 +0.018 A ATOM 47 C LIG 1 4.159 -0.963 -0.078 0.00 0.00 +0.024 A ATOM 48 C LIG 1 4.389 -1.198 -1.432 0.00 0.00 +0.036 A ATOM 49 C LIG 1 5.702 -1.495 -1.837 0.00 0.00 +0.069 A BRANCH 45 50 ATOM 50 C LIG 1 7.557 -1.330 1.528 0.00 0.00 +0.248 C ATOM 51 N LIG 1 8.855 -1.598 1.167 0.00 0.00 -0.311 N ATOM 52 H LIG 1 9.048 -1.773 0.187 0.00 0.00 +0.149 HD ATOM 53 O LIG 1 7.233 -1.105 2.690 0.00 0.00 -0.270 OA BRANCH 51 54 ATOM 54 C LIG 1 9.952 -1.634 2.111 0.00 0.00 +0.106 C BRANCH 54 55 ATOM 55 C LIG 1 10.389 -0.256 2.597 0.00 0.00 +0.034 C BRANCH 55 56 ATOM 56 C LIG 1 10.761 0.772 1.519 0.00 0.00 +0.086 C BRANCH 56 57 ATOM 57 N LIG 1 12.075 0.563 0.891 0.00 0.00 -0.300 NA ATOM 58 C LIG 1 12.066 -0.474 -0.162 0.00 0.00 +0.100 C ATOM 59 C LIG 1 13.021 -0.230 -1.363 0.00 0.00 +0.099 C ATOM 60 N LIG 1 14.281 0.389 -0.948 0.00 0.00 -0.303 NA ATOM 61 C LIG 1 15.216 0.545 -2.054 0.00 0.00 +0.105 C ATOM 62 C LIG 1 14.034 1.669 -0.256 0.00 0.00 +0.099 C ATOM 63 C LIG 1 12.617 1.824 0.360 0.00 0.00 +0.100 C ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 51 54 ENDBRANCH 45 50 BRANCH 44 65 ATOM 64 C LIG 1 8.332 -2.025 -2.689 0.00 0.00 +0.277 C ATOM 65 O LIG 1 8.064 -1.832 -1.303 0.00 0.00 -0.494 OA ENDBRANCH 44 65 ENDBRANCH 42 48 ENDBRANCH 36 42 ENDBRANCH 35 40 ENDBRANCH 1 35 TORSDOF 16