REMARK Name = BDB043884 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.002 -1.973 0.354 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.392 -1.351 0.838 0.00 0.00 +0.228 C ATOM 3 N LIG 1 -1.048 -1.332 1.158 0.00 0.00 -0.309 N ATOM 4 H LIG 1 -0.722 -0.559 1.737 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -2.805 -1.966 -0.142 0.00 0.00 -0.275 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.285 -0.611 1.823 0.00 0.00 +0.156 C BRANCH 6 7 ATOM 7 S LIG 1 -4.544 0.472 1.094 0.00 0.00 -0.029 S ATOM 8 O LIG 1 -3.764 1.737 0.348 0.00 0.00 -0.161 OA BRANCH 7 9 ATOM 9 C LIG 1 -5.250 -0.578 -0.210 0.00 0.00 +0.113 C BRANCH 9 10 ATOM 10 C LIG 1 -6.730 -0.248 -0.473 0.00 0.00 +0.088 C BRANCH 10 12 ATOM 11 C LIG 1 -7.424 2.054 0.142 0.00 0.00 +0.214 C ATOM 12 N LIG 1 -6.929 1.168 -0.795 0.00 0.00 -0.311 N ATOM 13 H LIG 1 -6.429 1.551 -1.586 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -7.807 1.713 1.257 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 -7.404 3.493 -0.344 0.00 0.00 +0.098 C BRANCH 15 17 ATOM 16 C LIG 1 -9.717 4.223 0.374 0.00 0.00 +0.008 C ATOM 17 C LIG 1 -8.213 4.446 0.548 0.00 0.00 -0.008 C ATOM 18 C LIG 1 -7.862 5.899 0.220 0.00 0.00 +0.008 C ENDBRANCH 15 17 ENDBRANCH 11 15 ENDBRANCH 10 12 BRANCH 10 19 ATOM 19 C LIG 1 -7.256 -1.143 -1.616 0.00 0.00 +0.058 C BRANCH 19 20 ATOM 20 C LIG 1 -8.755 -1.062 -1.794 0.00 0.00 -0.046 A ATOM 21 C LIG 1 -9.613 -1.661 -0.862 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -10.998 -1.571 -1.013 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -11.537 -0.885 -2.100 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -10.694 -0.292 -3.036 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -9.308 -0.378 -2.885 0.00 0.00 +0.004 A ENDBRANCH 19 20 ENDBRANCH 10 19 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 26 ATOM 26 C LIG 1 -3.814 -1.510 2.950 0.00 0.00 +0.060 C BRANCH 26 27 ATOM 27 C LIG 1 -4.917 -2.480 2.599 0.00 0.00 -0.046 A ATOM 28 C LIG 1 -6.255 -2.164 2.883 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -7.282 -3.039 2.525 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -6.984 -4.240 1.885 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -5.658 -4.570 1.611 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -4.628 -3.698 1.970 0.00 0.00 +0.004 A ENDBRANCH 26 27 ENDBRANCH 6 26 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 33 ATOM 33 C LIG 1 -0.106 -3.516 0.360 0.00 0.00 +0.028 C BRANCH 33 34 ATOM 34 C LIG 1 0.487 -4.193 1.616 0.00 0.00 -0.015 C ATOM 35 C LIG 1 -0.194 -3.781 2.920 0.00 0.00 +0.007 C ATOM 36 C LIG 1 0.418 -5.715 1.458 0.00 0.00 +0.007 C ENDBRANCH 33 34 ENDBRANCH 1 33 BRANCH 1 37 ATOM 37 C LIG 1 0.100 -1.401 -1.097 0.00 0.00 +0.143 C BRANCH 37 38 ATOM 38 O LIG 1 -0.884 -1.960 -1.970 0.00 0.00 -0.389 OA ATOM 39 H LIG 1 -1.729 -2.008 -1.469 0.00 0.00 +0.210 HD ENDBRANCH 37 38 BRANCH 37 40 ATOM 40 C LIG 1 0.018 0.124 -1.176 0.00 0.00 +0.129 C BRANCH 40 41 ATOM 41 C LIG 1 1.019 0.767 -0.249 0.00 0.00 +0.216 C ATOM 42 N LIG 1 2.290 0.839 -0.752 0.00 0.00 -0.304 N ATOM 43 H LIG 1 2.464 0.628 -1.733 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 0.724 1.110 0.894 0.00 0.00 -0.276 OA BRANCH 42 45 ATOM 45 C LIG 1 3.394 1.461 -0.030 0.00 0.00 +0.156 C ATOM 46 C LIG 1 3.873 0.589 1.126 0.00 0.00 +0.038 C BRANCH 45 47 ATOM 47 C LIG 1 4.541 1.682 -1.033 0.00 0.00 +0.233 C ATOM 48 N LIG 1 5.585 2.453 -0.558 0.00 0.00 -0.308 N ATOM 49 H LIG 1 5.384 3.078 0.213 0.00 0.00 +0.149 HD ATOM 50 O LIG 1 4.522 1.185 -2.158 0.00 0.00 -0.274 OA BRANCH 48 51 ATOM 51 C LIG 1 6.746 2.761 -1.403 0.00 0.00 +0.102 C BRANCH 51 52 ATOM 52 C LIG 1 6.386 3.949 -2.332 0.00 0.00 +0.028 C BRANCH 52 53 ATOM 53 C LIG 1 7.391 4.297 -3.447 0.00 0.00 -0.015 C ATOM 54 C LIG 1 7.622 3.130 -4.409 0.00 0.00 +0.007 C ATOM 55 C LIG 1 6.887 5.514 -4.229 0.00 0.00 +0.007 C ENDBRANCH 52 53 ENDBRANCH 51 52 BRANCH 51 56 ATOM 56 C LIG 1 8.012 3.040 -0.540 0.00 0.00 +0.143 C BRANCH 56 57 ATOM 57 O LIG 1 9.203 3.027 -1.331 0.00 0.00 -0.389 OA ATOM 58 H LIG 1 9.293 2.118 -1.690 0.00 0.00 +0.210 HD ENDBRANCH 56 57 BRANCH 56 59 ATOM 59 C LIG 1 8.212 2.092 0.652 0.00 0.00 +0.129 C BRANCH 59 60 ATOM 60 C LIG 1 8.381 0.644 0.243 0.00 0.00 +0.216 C ATOM 61 N LIG 1 8.332 -0.225 1.312 0.00 0.00 -0.311 N ATOM 62 H LIG 1 8.435 0.161 2.242 0.00 0.00 +0.149 HD ATOM 63 O LIG 1 8.580 0.298 -0.918 0.00 0.00 -0.276 OA BRANCH 61 64 ATOM 64 C LIG 1 8.649 -1.629 1.156 0.00 0.00 +0.139 C BRANCH 64 65 ATOM 65 C LIG 1 10.117 -1.875 1.395 0.00 0.00 -0.030 A ATOM 66 C LIG 1 11.028 -1.790 0.332 0.00 0.00 +0.005 A ATOM 67 C LIG 1 12.393 -1.983 0.549 0.00 0.00 +0.000 A ATOM 68 C LIG 1 12.865 -2.248 1.834 0.00 0.00 +0.000 A ATOM 69 C LIG 1 11.971 -2.324 2.902 0.00 0.00 +0.000 A ATOM 70 C LIG 1 10.604 -2.134 2.686 0.00 0.00 +0.005 A ENDBRANCH 64 65 ENDBRANCH 61 64 ENDBRANCH 59 60 ENDBRANCH 56 59 ENDBRANCH 51 56 ENDBRANCH 48 51 ENDBRANCH 45 47 ENDBRANCH 42 45 ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 1 37 TORSDOF 29