REMARK Name = BDB055236 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.149 -1.706 0.481 0.00 0.00 +0.099 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.234 -1.369 -0.044 0.00 0.00 -0.310 N ATOM 3 H LIG 1 1.027 -1.698 -0.978 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.203 -1.101 0.828 0.00 0.00 +0.218 C ATOM 5 O LIG 1 0.385 -0.513 1.893 0.00 0.00 -0.275 OA BRANCH 2 6 ATOM 6 C LIG 1 2.579 -0.844 0.194 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 2.685 0.657 -0.206 0.00 0.00 +0.139 C BRANCH 7 8 ATOM 8 O LIG 1 3.897 1.203 0.328 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 3.814 1.191 1.298 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 2.650 0.887 -1.727 0.00 0.00 +0.073 C BRANCH 10 12 ATOM 11 C LIG 1 1.300 2.950 -2.241 0.00 0.00 +0.017 C ATOM 12 C LIG 1 2.486 2.343 -2.072 0.00 0.00 +0.010 C BRANCH 12 13 ATOM 13 C LIG 1 3.733 3.115 -2.334 0.00 0.00 +0.240 C ATOM 14 N LIG 1 3.868 4.213 -1.525 0.00 0.00 -0.311 N ATOM 15 H LIG 1 3.193 4.347 -0.784 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 4.532 2.760 -3.189 0.00 0.00 -0.271 OA BRANCH 14 17 ATOM 17 C LIG 1 5.030 5.075 -1.567 0.00 0.00 +0.107 C BRANCH 17 18 ATOM 18 C LIG 1 6.038 4.757 -0.451 0.00 0.00 -0.000 C ATOM 19 C LIG 1 6.771 3.437 -0.695 0.00 0.00 +0.009 C ATOM 20 C LIG 1 7.053 5.895 -0.326 0.00 0.00 +0.009 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 3.636 -1.739 -0.486 0.00 0.00 +0.028 C BRANCH 21 22 ATOM 22 C LIG 1 3.666 -3.188 0.049 0.00 0.00 -0.009 C ATOM 23 C LIG 1 4.655 -4.043 -0.753 0.00 0.00 +0.003 C ATOM 24 C LIG 1 4.594 -5.517 -0.343 0.00 0.00 +0.000 C ATOM 25 C LIG 1 4.186 -5.732 1.114 0.00 0.00 +0.000 C ATOM 26 C LIG 1 4.624 -4.574 1.996 0.00 0.00 +0.000 C ATOM 27 C LIG 1 4.000 -3.248 1.554 0.00 0.00 +0.003 C ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 28 ATOM 28 C LIG 1 -1.546 -1.486 -0.989 0.00 0.00 +0.047 C BRANCH 28 29 ATOM 29 C LIG 1 -2.990 -1.866 -1.354 0.00 0.00 +0.136 C BRANCH 29 30 ATOM 30 O LIG 1 -3.128 -1.651 -2.768 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 -3.307 -0.697 -2.877 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 -4.145 -1.134 -0.612 0.00 0.00 +0.109 C BRANCH 32 33 ATOM 33 N LIG 1 -4.279 0.263 -1.057 0.00 0.00 -0.275 N ATOM 34 H LIG 1 -5.195 0.573 -1.355 0.00 0.00 +0.152 HD ATOM 35 C LIG 1 -3.553 1.284 -0.522 0.00 0.00 +0.401 C ATOM 36 O LIG 1 -2.538 1.158 0.139 0.00 0.00 -0.226 OA BRANCH 35 37 ATOM 37 O LIG 1 -4.153 2.449 -0.851 0.00 0.00 -0.445 OA BRANCH 37 38 ATOM 38 C LIG 1 -3.632 3.714 -0.370 0.00 0.00 +0.107 C ATOM 39 C LIG 1 -3.692 3.795 1.159 0.00 0.00 +0.055 C ATOM 40 C LIG 1 -2.217 3.973 -0.899 0.00 0.00 +0.055 C ATOM 41 C LIG 1 -4.577 4.774 -0.956 0.00 0.00 +0.055 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 -5.469 -1.899 -0.884 0.00 0.00 +0.060 C BRANCH 42 43 ATOM 43 C LIG 1 -6.651 -1.347 -0.118 0.00 0.00 -0.046 A ATOM 44 C LIG 1 -7.681 -0.669 -0.785 0.00 0.00 +0.004 A ATOM 45 C LIG 1 -8.763 -0.150 -0.072 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -8.828 -0.308 1.311 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -7.814 -0.989 1.982 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -6.731 -1.508 1.272 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 32 42 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 1 28 BRANCH 1 49 ATOM 49 C LIG 1 -1.106 -3.186 0.884 0.00 0.00 +0.158 C BRANCH 49 50 ATOM 50 N LIG 1 -2.095 -3.483 1.901 0.00 0.00 -0.251 N ATOM 51 N LIG 1 -3.361 -3.772 1.552 0.00 0.00 -0.066 NA ATOM 52 N LIG 1 -4.042 -3.973 2.672 0.00 0.00 -0.138 NA ATOM 53 C LIG 1 -3.188 -3.799 3.725 0.00 0.00 +0.156 A ATOM 54 C LIG 1 -1.939 -3.479 3.252 0.00 0.00 +0.130 A ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 22