REMARK Name = BDB004341 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.483 0.513 -0.181 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -2.263 1.701 -1.009 0.00 0.00 +0.105 C ATOM 3 C LIG 1 -0.977 1.539 -1.815 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.260 1.379 -0.911 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.116 0.761 0.451 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.306 -0.191 0.348 0.00 0.00 +0.105 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.352 -1.603 0.940 0.00 0.00 +0.126 A ATOM 8 C LIG 1 -6.399 -0.664 0.979 0.00 0.00 +0.003 A ATOM 9 C LIG 1 -6.121 0.653 0.583 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -4.832 1.036 0.199 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -3.764 0.131 0.192 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -4.060 -1.193 0.567 0.00 0.00 +0.069 A BRANCH 8 13 ATOM 13 C LIG 1 -7.819 -1.083 1.374 0.00 0.00 +0.067 C ATOM 14 C LIG 1 -8.652 -1.590 0.163 0.00 0.00 +0.068 C ATOM 15 C LIG 1 -10.088 -1.847 0.640 0.00 0.00 +0.238 C ATOM 16 O LIG 1 -10.734 -0.711 1.220 0.00 0.00 -0.491 OA ATOM 17 C LIG 1 -9.991 -0.013 2.132 0.00 0.00 +0.128 A ATOM 18 C LIG 1 -10.715 0.861 2.946 0.00 0.00 +0.091 A ATOM 19 C LIG 1 -10.060 1.603 3.921 0.00 0.00 +0.120 A ATOM 20 C LIG 1 -8.689 1.482 4.102 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -7.965 0.616 3.279 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -8.600 -0.117 2.256 0.00 0.00 +0.003 A BRANCH 14 23 ATOM 23 C LIG 1 -8.564 -0.756 -1.117 0.00 0.00 -0.040 A ATOM 24 C LIG 1 -7.675 -1.162 -2.128 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -7.519 -0.414 -3.297 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -8.251 0.755 -3.477 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -9.140 1.171 -2.492 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -9.294 0.423 -1.321 0.00 0.00 +0.004 A ENDBRANCH 14 23 BRANCH 19 29 ATOM 29 O LIG 1 -10.805 2.441 4.697 0.00 0.00 -0.507 OA ATOM 30 H LIG 1 -10.201 2.946 5.266 0.00 0.00 +0.292 HD ENDBRANCH 19 29 ENDBRANCH 8 13 BRANCH 7 32 ATOM 31 C LIG 1 -4.712 -3.901 1.052 0.00 0.00 +0.277 C ATOM 32 O LIG 1 -5.687 -2.892 1.273 0.00 0.00 -0.495 OA ENDBRANCH 7 32 ENDBRANCH 1 11 BRANCH 4 33 ATOM 33 C LIG 1 1.345 0.562 -1.655 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 2.613 0.448 -0.918 0.00 0.00 -0.302 NA ATOM 35 C LIG 1 3.278 1.751 -0.754 0.00 0.00 +0.085 C ATOM 36 C LIG 1 4.766 1.613 -0.442 0.00 0.00 +0.023 C ATOM 37 C LIG 1 5.506 0.951 -1.620 0.00 0.00 +0.021 C ATOM 38 C LIG 1 4.618 -0.073 -2.353 0.00 0.00 +0.023 C ATOM 39 C LIG 1 3.491 -0.598 -1.465 0.00 0.00 +0.085 C BRANCH 37 40 ATOM 40 C LIG 1 6.844 0.358 -1.209 0.00 0.00 -0.044 A ATOM 41 C LIG 1 8.005 0.693 -1.918 0.00 0.00 +0.006 A ATOM 42 C LIG 1 9.250 0.164 -1.553 0.00 0.00 +0.023 A ATOM 43 C LIG 1 9.382 -0.684 -0.449 0.00 0.00 +0.028 A ATOM 44 C LIG 1 8.208 -1.076 0.207 0.00 0.00 +0.023 A ATOM 45 C LIG 1 6.960 -0.559 -0.158 0.00 0.00 +0.006 A BRANCH 43 46 ATOM 46 N LIG 1 10.602 -1.266 -0.059 0.00 0.00 -0.333 N ATOM 47 H LIG 1 10.488 -1.660 0.882 0.00 0.00 +0.147 HD BRANCH 46 48 ATOM 48 C LIG 1 11.800 -0.406 -0.077 0.00 0.00 +0.158 C ATOM 49 C LIG 1 12.211 -0.028 1.359 0.00 0.00 +0.239 C ATOM 50 O LIG 1 11.495 -0.211 2.343 0.00 0.00 -0.273 OA ATOM 51 N LIG 1 13.471 0.505 1.494 0.00 0.00 -0.255 N ATOM 52 H LIG 1 13.725 0.747 2.445 0.00 0.00 +0.158 HD ATOM 53 C LIG 1 14.538 0.174 0.697 0.00 0.00 +0.219 C ATOM 54 O LIG 1 15.691 0.304 1.099 0.00 0.00 -0.275 OA ATOM 55 C LIG 1 14.214 -0.330 -0.693 0.00 0.00 +0.098 C ATOM 56 C LIG 1 12.957 -1.187 -0.701 0.00 0.00 +0.041 C ENDBRANCH 46 48 ENDBRANCH 43 46 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 10