REMARK Name = BDB044549 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.302 0.533 0.333 0.00 0.00 +0.106 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.015 0.685 0.967 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.033 0.926 1.950 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 2.142 0.937 0.205 0.00 0.00 +0.234 C ATOM 5 O LIG 1 2.182 0.805 -1.020 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 3.355 1.440 1.005 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 4.532 1.254 0.151 0.00 0.00 -0.302 N ATOM 8 H LIG 1 4.415 1.570 -0.805 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 5.464 0.270 0.404 0.00 0.00 +0.234 C ATOM 10 O LIG 1 5.469 -0.389 1.442 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 6.509 0.080 -0.719 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 7.659 -0.645 -0.198 0.00 0.00 -0.269 N ATOM 13 H LIG 1 7.496 -1.579 0.158 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 8.662 0.009 0.453 0.00 0.00 +0.401 C ATOM 15 O LIG 1 8.817 1.221 0.460 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 9.437 -0.904 1.079 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 10.601 -0.493 1.837 0.00 0.00 +0.107 C ATOM 18 C LIG 1 10.200 0.354 3.051 0.00 0.00 +0.055 C ATOM 19 C LIG 1 11.227 -1.804 2.334 0.00 0.00 +0.055 C ATOM 20 C LIG 1 11.624 0.227 0.948 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 5.907 -0.595 -1.965 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 5.454 -2.024 -1.760 0.00 0.00 -0.045 A ATOM 23 C LIG 1 6.346 -3.088 -1.961 0.00 0.00 +0.004 A ATOM 24 C LIG 1 5.934 -4.405 -1.751 0.00 0.00 +0.000 A ATOM 25 C LIG 1 4.631 -4.671 -1.338 0.00 0.00 +0.000 A ATOM 26 C LIG 1 3.736 -3.623 -1.140 0.00 0.00 +0.000 A ATOM 27 C LIG 1 4.144 -2.306 -1.353 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 3.135 2.914 1.362 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 4.140 3.496 2.303 0.00 0.00 +0.061 A ATOM 30 N LIG 1 4.108 4.848 2.580 0.00 0.00 -0.241 NA ATOM 31 C LIG 1 5.107 5.064 3.406 0.00 0.00 +0.196 A ATOM 32 N LIG 1 5.774 3.909 3.698 0.00 0.00 -0.351 N ATOM 33 H LIG 1 6.582 3.825 4.298 0.00 0.00 +0.166 HD ATOM 34 C LIG 1 5.161 2.897 3.012 0.00 0.00 +0.107 A ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 35 ATOM 35 C LIG 1 -1.157 -0.503 1.091 0.00 0.00 +0.060 C BRANCH 35 36 ATOM 36 C LIG 1 -0.613 -1.913 1.016 0.00 0.00 -0.046 A ATOM 37 C LIG 1 0.085 -2.472 2.094 0.00 0.00 +0.004 A ATOM 38 C LIG 1 0.566 -3.781 2.025 0.00 0.00 +0.000 A ATOM 39 C LIG 1 0.351 -4.544 0.880 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -0.335 -3.996 -0.203 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -0.811 -2.685 -0.138 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 1 35 BRANCH 1 42 ATOM 42 C LIG 1 -1.017 1.921 0.257 0.00 0.00 +0.144 C BRANCH 42 43 ATOM 43 O LIG 1 -0.091 2.919 -0.217 0.00 0.00 -0.389 OA ATOM 44 H LIG 1 -0.486 3.794 -0.048 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 -2.216 1.911 -0.699 0.00 0.00 +0.129 C BRANCH 45 48 ATOM 46 N LIG 1 -4.578 1.507 -0.863 0.00 0.00 -0.304 N ATOM 47 H LIG 1 -4.391 1.309 -1.843 0.00 0.00 +0.149 HD ATOM 48 C LIG 1 -3.539 1.718 0.007 0.00 0.00 +0.216 C ATOM 49 O LIG 1 -3.677 1.782 1.223 0.00 0.00 -0.276 OA BRANCH 46 50 ATOM 50 C LIG 1 -5.958 1.327 -0.429 0.00 0.00 +0.159 C BRANCH 50 51 ATOM 51 C LIG 1 -6.685 0.488 -1.500 0.00 0.00 +0.234 C ATOM 52 N LIG 1 -7.971 0.109 -1.185 0.00 0.00 -0.302 N ATOM 53 H LIG 1 -8.479 0.664 -0.509 0.00 0.00 +0.150 HD ATOM 54 O LIG 1 -6.137 0.159 -2.554 0.00 0.00 -0.274 OA BRANCH 52 55 ATOM 55 C LIG 1 -8.773 -0.638 -2.152 0.00 0.00 +0.163 C BRANCH 55 56 ATOM 56 C LIG 1 -9.425 0.368 -3.111 0.00 0.00 +0.231 C ATOM 57 O LIG 1 -9.812 1.482 -2.768 0.00 0.00 -0.274 OA ATOM 58 N LIG 1 -9.620 -0.072 -4.391 0.00 0.00 -0.328 N ATOM 59 H LIG 1 -8.979 -0.755 -4.776 0.00 0.00 +0.145 HD ATOM 60 H LIG 1 -9.942 0.636 -5.040 0.00 0.00 +0.145 HD ENDBRANCH 55 56 BRANCH 55 61 ATOM 61 C LIG 1 -9.891 -1.452 -1.484 0.00 0.00 +0.067 C BRANCH 61 62 ATOM 62 C LIG 1 -9.400 -2.443 -0.452 0.00 0.00 -0.045 A ATOM 63 C LIG 1 -9.781 -2.309 0.890 0.00 0.00 +0.004 A ATOM 64 C LIG 1 -9.324 -3.214 1.851 0.00 0.00 +0.000 A ATOM 65 C LIG 1 -8.485 -4.261 1.477 0.00 0.00 +0.000 A ATOM 66 C LIG 1 -8.107 -4.411 0.144 0.00 0.00 +0.000 A ATOM 67 C LIG 1 -8.565 -3.507 -0.818 0.00 0.00 +0.004 A ENDBRANCH 61 62 ENDBRANCH 55 61 ENDBRANCH 52 55 ENDBRANCH 50 51 BRANCH 50 68 ATOM 68 C LIG 1 -6.654 2.663 -0.113 0.00 0.00 +0.034 C BRANCH 68 70 ATOM 69 C LIG 1 -7.832 4.766 -0.815 0.00 0.00 +0.007 C ATOM 70 C LIG 1 -7.017 3.567 -1.314 0.00 0.00 -0.015 C ATOM 71 C LIG 1 -5.802 4.072 -2.091 0.00 0.00 +0.007 C ENDBRANCH 68 70 ENDBRANCH 50 68 ENDBRANCH 46 50 ENDBRANCH 45 48 ENDBRANCH 42 45 ENDBRANCH 1 42 TORSDOF 25