REMARK Name = BDB043626 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.485 1.464 1.029 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.917 1.382 0.387 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.947 2.383 0.547 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.748 0.671 0.513 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.709 -0.548 0.331 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.111 0.832 -0.258 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 4.363 1.257 0.548 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 4.319 2.676 0.771 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 5.165 2.897 1.217 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.428 0.520 1.890 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 11 N LIG 1 6.227 -0.478 3.166 0.00 0.00 -0.315 N ATOM 12 H LIG 1 5.565 -1.226 3.330 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 5.822 0.636 2.466 0.00 0.00 +0.216 C ATOM 14 O LIG 1 6.509 1.643 2.316 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 7.525 -0.574 3.802 0.00 0.00 +0.107 C BRANCH 15 16 ATOM 16 C LIG 1 8.428 -1.682 3.229 0.00 0.00 +0.003 C ATOM 17 C LIG 1 7.778 -3.063 3.312 0.00 0.00 +0.009 C BRANCH 16 19 ATOM 18 C LIG 1 8.046 -1.553 0.646 0.00 0.00 +0.004 C ATOM 19 C LIG 1 8.991 -1.368 1.827 0.00 0.00 +0.001 C ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 20 ATOM 20 C LIG 1 3.155 1.325 -1.726 0.00 0.00 +0.028 C BRANCH 20 21 ATOM 21 C LIG 1 3.687 0.308 -2.764 0.00 0.00 -0.009 C ATOM 22 C LIG 1 2.682 -0.839 -3.008 0.00 0.00 +0.003 C ATOM 23 C LIG 1 3.331 -2.127 -3.519 0.00 0.00 +0.000 C ATOM 24 C LIG 1 4.553 -1.837 -4.380 0.00 0.00 +0.000 C ATOM 25 C LIG 1 5.634 -1.092 -3.596 0.00 0.00 +0.000 C ATOM 26 C LIG 1 5.086 -0.233 -2.453 0.00 0.00 +0.003 C ENDBRANCH 20 21 ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 27 ATOM 27 N LIG 1 -1.657 0.583 0.935 0.00 0.00 -0.304 N ATOM 28 H LIG 1 -1.678 -0.152 1.629 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 -2.229 0.266 -0.286 0.00 0.00 +0.217 C ATOM 30 O LIG 1 -1.955 0.852 -1.329 0.00 0.00 -0.275 OA BRANCH 29 31 ATOM 31 C LIG 1 -3.233 -0.887 -0.221 0.00 0.00 +0.084 C BRANCH 31 32 ATOM 32 C LIG 1 -2.429 -2.202 -0.081 0.00 0.00 +0.048 C BRANCH 32 33 ATOM 33 C LIG 1 -3.224 -3.450 0.266 0.00 0.00 -0.039 A ATOM 34 C LIG 1 -3.876 -3.637 1.520 0.00 0.00 -0.015 A ATOM 35 C LIG 1 -4.639 -4.817 1.723 0.00 0.00 -0.018 A ATOM 36 C LIG 1 -5.318 -5.020 2.936 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -5.248 -4.085 3.966 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -4.484 -2.939 3.799 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -4.709 -5.788 0.716 0.00 0.00 +0.008 A ATOM 40 C LIG 1 -4.026 -5.623 -0.484 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -3.803 -2.724 2.596 0.00 0.00 +0.009 A ATOM 42 C LIG 1 -3.287 -4.466 -0.705 0.00 0.00 +0.004 A ENDBRANCH 32 33 ENDBRANCH 31 32 BRANCH 31 43 ATOM 43 C LIG 1 -4.140 -0.816 -1.473 0.00 0.00 +0.048 C BRANCH 43 44 ATOM 44 C LIG 1 -5.477 -1.528 -1.359 0.00 0.00 -0.039 A ATOM 45 C LIG 1 -6.522 -1.079 -0.500 0.00 0.00 -0.015 A ATOM 46 C LIG 1 -7.716 -1.842 -0.426 0.00 0.00 -0.018 A ATOM 47 C LIG 1 -8.761 -1.439 0.424 0.00 0.00 +0.008 A ATOM 48 C LIG 1 -8.655 -0.283 1.195 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -7.504 0.490 1.118 0.00 0.00 +0.001 A ATOM 50 C LIG 1 -7.864 -2.995 -1.209 0.00 0.00 +0.008 A ATOM 51 C LIG 1 -6.858 -3.398 -2.080 0.00 0.00 +0.001 A ATOM 52 C LIG 1 -6.456 0.099 0.280 0.00 0.00 +0.009 A ATOM 53 C LIG 1 -5.680 -2.665 -2.160 0.00 0.00 +0.004 A ENDBRANCH 43 44 ENDBRANCH 31 43 ENDBRANCH 29 31 ENDBRANCH 1 27 BRANCH 1 54 ATOM 54 C LIG 1 -0.669 2.852 0.391 0.00 0.00 +0.032 C BRANCH 54 55 ATOM 55 C LIG 1 -1.964 3.544 0.834 0.00 0.00 +0.004 C BRANCH 55 56 ATOM 56 C LIG 1 -2.080 4.989 0.341 0.00 0.00 +0.019 C BRANCH 56 57 ATOM 57 C LIG 1 -2.186 5.106 -1.181 0.00 0.00 +0.103 C BRANCH 57 58 ATOM 58 N LIG 1 -2.488 6.477 -1.583 0.00 0.00 -0.327 N ATOM 59 H LIG 1 -3.469 6.709 -1.615 0.00 0.00 +0.148 HD BRANCH 58 60 ATOM 60 C LIG 1 -1.601 7.497 -1.763 0.00 0.00 +0.130 C ATOM 61 S LIG 1 0.060 7.398 -1.643 0.00 0.00 -0.019 S BRANCH 60 62 ATOM 62 N LIG 1 -2.140 8.708 -2.076 0.00 0.00 -0.330 N ATOM 63 H LIG 1 -1.451 9.439 -2.214 0.00 0.00 +0.147 HD ATOM 64 C LIG 1 -3.530 9.053 -2.272 0.00 0.00 +0.127 C ENDBRANCH 60 62 ENDBRANCH 58 60 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 1 54 TORSDOF 24