REMARK Name = BDB013264 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.544 1.631 -1.598 0.00 0.00 +0.136 A ATOM 2 C LIG 1 -2.178 1.164 -2.770 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -3.519 0.696 -2.689 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -4.108 0.228 -3.896 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -3.424 0.225 -5.115 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -2.123 0.692 -5.176 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -4.190 0.734 -1.421 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.524 1.232 -0.293 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -1.511 1.159 -4.017 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -2.215 1.691 -0.381 0.00 0.00 +0.049 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -5.516 0.237 -1.315 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.942 -0.106 -2.158 0.00 0.00 +0.156 HD ATOM 13 C LIG 1 -6.410 0.397 -0.267 0.00 0.00 +0.308 C ATOM 14 N LIG 1 -7.537 -0.374 -0.494 0.00 0.00 -0.266 N ATOM 15 H LIG 1 -7.438 -1.152 -1.132 0.00 0.00 +0.156 HD ATOM 16 O LIG 1 -6.239 1.105 0.716 0.00 0.00 -0.252 OA BRANCH 14 17 ATOM 17 C LIG 1 -8.756 -0.354 0.220 0.00 0.00 +0.079 A ATOM 18 C LIG 1 -9.648 -1.415 0.008 0.00 0.00 +0.163 A ATOM 19 C LIG 1 -10.925 -1.396 0.577 0.00 0.00 +0.091 A ATOM 20 C LIG 1 -11.276 -0.358 1.442 0.00 0.00 +0.032 A ATOM 21 C LIG 1 -10.392 0.708 1.708 0.00 0.00 -0.038 A ATOM 22 C LIG 1 -9.133 0.690 1.072 0.00 0.00 +0.031 A BRANCH 21 23 ATOM 23 C LIG 1 -10.827 1.851 2.646 0.00 0.00 -0.013 C ATOM 24 C LIG 1 -12.124 2.500 2.113 0.00 0.00 +0.015 C ATOM 25 C LIG 1 -11.083 1.285 4.059 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -9.782 2.981 2.788 0.00 0.00 +0.015 C ENDBRANCH 21 23 BRANCH 18 27 ATOM 27 O LIG 1 -9.278 -2.470 -0.802 0.00 0.00 -0.491 OA ATOM 28 C LIG 1 -8.634 -3.479 -0.013 0.00 0.00 +0.277 C ENDBRANCH 18 27 BRANCH 19 29 ATOM 29 N LIG 1 -11.848 -2.457 0.278 0.00 0.00 -0.217 N ATOM 30 H LIG 1 -11.410 -3.213 -0.257 0.00 0.00 +0.173 HD BRANCH 29 31 ATOM 31 S LIG 1 -13.280 -2.046 -0.531 0.00 0.00 +0.040 S ATOM 32 O LIG 1 -13.462 -3.072 -1.537 0.00 0.00 -0.155 OA ATOM 33 O LIG 1 -13.296 -0.641 -0.869 0.00 0.00 -0.155 OA ATOM 34 C LIG 1 -14.476 -2.342 0.752 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 -0.251 2.112 -1.621 0.00 0.00 -0.455 OA BRANCH 35 40 ATOM 36 C LIG 1 3.123 0.805 -1.917 0.00 0.00 +0.126 A ATOM 37 N LIG 1 3.012 -0.456 -1.448 0.00 0.00 -0.240 NA ATOM 38 C LIG 1 1.797 -0.882 -1.038 0.00 0.00 +0.116 A ATOM 39 C LIG 1 0.656 -0.105 -1.063 0.00 0.00 +0.066 A ATOM 40 C LIG 1 0.776 1.194 -1.536 0.00 0.00 +0.133 A ATOM 41 C LIG 1 2.022 1.657 -1.956 0.00 0.00 +0.090 A BRANCH 36 42 ATOM 42 N LIG 1 4.360 1.313 -2.382 0.00 0.00 -0.299 N ATOM 43 H LIG 1 4.220 1.755 -3.285 0.00 0.00 +0.154 HD BRANCH 42 48 ATOM 44 C LIG 1 7.307 -0.625 -1.081 0.00 0.00 +0.134 A ATOM 45 C LIG 1 8.275 -0.301 -2.051 0.00 0.00 +0.078 A ATOM 46 C LIG 1 7.913 0.539 -3.118 0.00 0.00 +0.018 A ATOM 47 C LIG 1 6.619 1.054 -3.222 0.00 0.00 +0.024 A ATOM 48 C LIG 1 5.641 0.726 -2.278 0.00 0.00 +0.036 A ATOM 49 C LIG 1 6.012 -0.088 -1.199 0.00 0.00 +0.069 A BRANCH 45 50 ATOM 50 C LIG 1 9.697 -0.785 -2.047 0.00 0.00 +0.248 C ATOM 51 N LIG 1 10.125 -1.489 -0.946 0.00 0.00 -0.311 N ATOM 52 H LIG 1 9.465 -1.622 -0.186 0.00 0.00 +0.149 HD ATOM 53 O LIG 1 10.438 -0.536 -2.995 0.00 0.00 -0.270 OA BRANCH 51 54 ATOM 54 C LIG 1 11.489 -1.938 -0.782 0.00 0.00 +0.105 C BRANCH 54 55 ATOM 55 C LIG 1 12.433 -0.819 -0.336 0.00 0.00 +0.022 C BRANCH 55 56 ATOM 56 C LIG 1 12.048 -0.130 0.989 0.00 0.00 -0.007 C ATOM 57 C LIG 1 13.019 1.029 1.274 0.00 0.00 +0.019 C ATOM 58 C LIG 1 12.737 1.683 2.629 0.00 0.00 +0.084 C ATOM 59 N LIG 1 12.721 0.742 3.756 0.00 0.00 -0.305 NA ATOM 60 C LIG 1 14.061 0.278 4.108 0.00 0.00 +0.104 C ATOM 61 C LIG 1 11.793 -0.367 3.505 0.00 0.00 +0.084 C ATOM 62 C LIG 1 12.029 -1.101 2.179 0.00 0.00 +0.019 C ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 51 54 ENDBRANCH 45 50 BRANCH 44 64 ATOM 63 C LIG 1 6.637 -2.050 0.714 0.00 0.00 +0.277 C ATOM 64 O LIG 1 7.682 -1.430 -0.031 0.00 0.00 -0.494 OA ENDBRANCH 44 64 ENDBRANCH 42 48 ENDBRANCH 36 42 ENDBRANCH 35 40 ENDBRANCH 1 35 TORSDOF 15