REMARK Name = BDB055258 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.812 1.971 -1.637 0.00 0.00 +0.167 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.443 3.122 0.533 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.367 2.149 0.846 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.611 3.290 -0.831 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.460 4.381 -1.377 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -0.899 4.179 1.392 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -1.406 3.984 2.831 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -1.071 5.091 3.847 0.00 0.00 -0.015 C ATOM 9 C LIG 1 -1.555 4.674 5.240 0.00 0.00 +0.007 C ATOM 10 C LIG 1 -1.699 6.436 3.477 0.00 0.00 +0.007 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C LIG 1 0.648 4.330 1.217 0.00 0.00 +0.135 C BRANCH 11 12 ATOM 12 O LIG 1 1.014 5.663 1.619 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 1.895 5.846 1.251 0.00 0.00 +0.210 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 1.595 3.370 1.971 0.00 0.00 +0.046 C BRANCH 14 15 ATOM 15 C LIG 1 1.593 1.856 1.657 0.00 0.00 +0.080 C BRANCH 15 18 ATOM 16 N LIG 1 1.842 0.565 3.824 0.00 0.00 -0.304 N ATOM 17 H LIG 1 2.542 0.198 4.461 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 2.421 1.192 2.776 0.00 0.00 +0.217 C ATOM 19 O LIG 1 3.655 1.224 2.776 0.00 0.00 -0.275 OA BRANCH 16 20 ATOM 20 C LIG 1 0.462 0.562 4.327 0.00 0.00 +0.162 C BRANCH 20 21 ATOM 21 C LIG 1 0.518 0.991 5.820 0.00 0.00 +0.234 C ATOM 22 N LIG 1 1.432 1.988 6.067 0.00 0.00 -0.308 N ATOM 23 H LIG 1 1.871 2.461 5.284 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -0.232 0.565 6.690 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 1.562 2.647 7.346 0.00 0.00 +0.159 C BRANCH 25 26 ATOM 26 C LIG 1 2.546 3.794 7.251 0.00 0.00 +0.058 A ATOM 27 N LIG 1 2.600 4.459 6.064 0.00 0.00 -0.258 NA ATOM 28 C LIG 1 3.479 5.480 5.967 0.00 0.00 +0.111 A ATOM 29 C LIG 1 4.318 5.880 6.992 0.00 0.00 +0.020 A ATOM 30 C LIG 1 4.247 5.193 8.198 0.00 0.00 +0.003 A ATOM 31 C LIG 1 3.349 4.138 8.338 0.00 0.00 +0.025 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 20 21 BRANCH 20 32 ATOM 32 C LIG 1 -0.248 -0.779 4.048 0.00 0.00 +0.015 C ATOM 33 C LIG 1 0.522 -1.979 4.615 0.00 0.00 +0.010 C BRANCH 32 35 ATOM 34 C LIG 1 -2.585 0.342 4.156 0.00 0.00 +0.004 C ATOM 35 C LIG 1 -1.718 -0.855 4.517 0.00 0.00 +0.002 C ENDBRANCH 32 35 ENDBRANCH 20 32 ENDBRANCH 16 20 ENDBRANCH 15 18 BRANCH 15 36 ATOM 36 C LIG 1 2.268 1.406 0.316 0.00 0.00 -0.005 C ATOM 37 C LIG 1 1.829 -0.024 -0.043 0.00 0.00 +0.008 C ATOM 38 C LIG 1 2.071 2.310 -0.894 0.00 0.00 +0.008 C ENDBRANCH 15 36 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 6 11 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 39 ATOM 39 N LIG 1 -2.819 1.040 -1.090 0.00 0.00 -0.291 N ATOM 40 C LIG 1 -2.401 0.105 -0.151 0.00 0.00 +0.237 C ATOM 41 O LIG 1 -1.578 0.415 0.716 0.00 0.00 -0.274 OA ATOM 42 C LIG 1 -4.213 1.457 -1.099 0.00 0.00 +0.133 C BRANCH 40 43 ATOM 43 C LIG 1 -3.087 -1.278 -0.202 0.00 0.00 +0.163 C BRANCH 43 44 ATOM 44 N LIG 1 -3.327 -1.638 -1.600 0.00 0.00 -0.302 N ATOM 45 H LIG 1 -2.579 -1.493 -2.273 0.00 0.00 +0.150 HD ATOM 46 C LIG 1 -4.564 -1.974 -2.091 0.00 0.00 +0.234 C ATOM 47 O LIG 1 -5.595 -1.831 -1.433 0.00 0.00 -0.274 OA BRANCH 46 48 ATOM 48 C LIG 1 -4.568 -2.394 -3.581 0.00 0.00 +0.162 C ATOM 49 N LIG 1 -3.405 -3.227 -3.930 0.00 0.00 -0.290 N ATOM 50 C LIG 1 -2.188 -2.685 -4.266 0.00 0.00 +0.216 C ATOM 51 O LIG 1 -2.000 -1.468 -4.183 0.00 0.00 -0.276 OA ATOM 52 C LIG 1 -3.789 -4.628 -4.042 0.00 0.00 +0.108 C ATOM 53 C LIG 1 -5.230 -4.686 -3.552 0.00 0.00 +0.021 C ATOM 54 C LIG 1 -5.762 -3.298 -3.893 0.00 0.00 +0.033 C BRANCH 50 55 ATOM 55 C LIG 1 -1.066 -3.647 -4.622 0.00 0.00 +0.096 C BRANCH 55 56 ATOM 56 C LIG 1 0.007 -3.015 -5.515 0.00 0.00 +0.009 C BRANCH 56 57 ATOM 57 C LIG 1 1.379 -3.638 -5.252 0.00 0.00 +0.000 C BRANCH 57 58 ATOM 58 C LIG 1 2.392 -3.232 -6.327 0.00 0.00 +0.000 C BRANCH 58 59 ATOM 59 C LIG 1 3.829 -3.358 -5.811 0.00 0.00 +0.009 C BRANCH 59 60 ATOM 60 C LIG 1 4.300 -2.056 -5.153 0.00 0.00 +0.096 C BRANCH 60 61 ATOM 61 C LIG 1 5.591 -2.227 -4.364 0.00 0.00 +0.215 C ATOM 62 N LIG 1 6.329 -1.080 -4.075 0.00 0.00 -0.303 N ATOM 63 C LIG 1 7.488 -1.203 -3.205 0.00 0.00 +0.132 C ATOM 64 O LIG 1 5.917 -3.333 -3.935 0.00 0.00 -0.276 OA BRANCH 62 65 ATOM 65 C LIG 1 6.057 0.264 -4.609 0.00 0.00 +0.132 C BRANCH 65 66 ATOM 66 C LIG 1 5.157 1.076 -3.692 0.00 0.00 +0.216 C BRANCH 66 67 ATOM 67 S LIG 1 4.676 2.605 -4.470 0.00 0.00 +0.081 S ATOM 68 O LIG 1 5.808 3.163 -5.174 0.00 0.00 -0.147 OA ATOM 69 O LIG 1 3.895 3.388 -3.537 0.00 0.00 -0.147 OA BRANCH 67 70 ATOM 70 O LIG 1 3.658 1.980 -5.554 0.00 0.00 -0.254 OA ATOM 71 H LIG 1 2.721 2.252 -5.340 0.00 0.00 +0.244 HD ENDBRANCH 67 70 ENDBRANCH 66 67 ENDBRANCH 65 66 ENDBRANCH 62 65 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 50 55 ENDBRANCH 46 48 ENDBRANCH 43 44 BRANCH 43 72 ATOM 72 C LIG 1 -2.179 -2.315 0.487 0.00 0.00 +0.067 C BRANCH 72 73 ATOM 73 C LIG 1 -2.572 -3.765 0.277 0.00 0.00 -0.045 A ATOM 74 C LIG 1 -1.651 -4.662 -0.285 0.00 0.00 +0.004 A ATOM 75 C LIG 1 -2.001 -5.992 -0.510 0.00 0.00 +0.000 A ATOM 76 C LIG 1 -3.277 -6.442 -0.178 0.00 0.00 +0.000 A ATOM 77 C LIG 1 -4.198 -5.566 0.395 0.00 0.00 +0.000 A ATOM 78 C LIG 1 -3.846 -4.233 0.626 0.00 0.00 +0.004 A ENDBRANCH 72 73 ENDBRANCH 43 72 ENDBRANCH 40 43 ENDBRANCH 1 39 BRANCH 1 79 ATOM 79 C LIG 1 -2.048 2.254 -3.140 0.00 0.00 +0.086 C BRANCH 79 80 ATOM 80 C LIG 1 -0.782 2.595 -3.855 0.00 0.00 +0.038 A ATOM 81 N LIG 1 -0.230 3.849 -3.829 0.00 0.00 -0.348 N ATOM 82 H LIG 1 -0.587 4.643 -3.306 0.00 0.00 +0.166 HD ATOM 83 C LIG 1 0.918 3.807 -4.557 0.00 0.00 +0.196 A ATOM 84 N LIG 1 1.157 2.597 -5.025 0.00 0.00 -0.244 NA ATOM 85 C LIG 1 0.090 1.839 -4.608 0.00 0.00 +0.133 A ENDBRANCH 79 80 ENDBRANCH 1 79 TORSDOF 35