REMARK Name = BDB043382 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.901 -2.068 -0.337 0.00 0.00 +0.242 C ATOM 2 N LIG 1 0.397 -1.653 -0.544 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.526 -0.866 -1.172 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.244 -2.796 0.590 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.513 -2.078 0.303 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 2.687 -2.508 -0.609 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 3.900 -3.215 0.040 0.00 0.00 -0.009 C ATOM 8 C LIG 1 3.535 -4.484 0.828 0.00 0.00 +0.003 C ATOM 9 C LIG 1 3.087 -5.632 -0.074 0.00 0.00 +0.000 C ATOM 10 C LIG 1 4.138 -5.955 -1.133 0.00 0.00 +0.000 C ATOM 11 C LIG 1 4.543 -4.722 -1.935 0.00 0.00 +0.000 C ATOM 12 C LIG 1 4.959 -3.564 -1.028 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 1.771 -1.056 1.449 0.00 0.00 +0.136 C BRANCH 13 14 ATOM 14 O LIG 1 2.898 -1.418 2.239 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 2.644 -2.191 2.774 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 1.836 0.446 1.087 0.00 0.00 +0.055 C BRANCH 16 17 ATOM 17 C LIG 1 2.809 0.888 -0.022 0.00 0.00 +0.081 C BRANCH 17 18 ATOM 18 N LIG 1 4.195 0.529 0.232 0.00 0.00 -0.278 N ATOM 19 H LIG 1 4.704 -0.013 -0.451 0.00 0.00 +0.152 HD ATOM 20 C LIG 1 4.919 0.806 1.349 0.00 0.00 +0.401 C ATOM 21 O LIG 1 4.557 1.464 2.312 0.00 0.00 -0.226 OA BRANCH 20 22 ATOM 22 O LIG 1 6.138 0.230 1.213 0.00 0.00 -0.449 OA BRANCH 22 23 ATOM 23 C LIG 1 7.059 0.484 2.285 0.00 0.00 +0.249 C BRANCH 23 24 ATOM 24 C LIG 1 7.753 1.848 2.111 0.00 0.00 +0.125 C BRANCH 24 25 ATOM 25 N LIG 1 8.498 2.009 0.843 0.00 0.00 -0.305 NA ATOM 26 C LIG 1 9.640 1.100 0.753 0.00 0.00 +0.104 C ATOM 27 C LIG 1 8.946 3.395 0.698 0.00 0.00 +0.104 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 18 BRANCH 17 28 ATOM 28 C LIG 1 2.657 2.371 -0.479 0.00 0.00 +0.003 C ATOM 29 C LIG 1 1.315 2.592 -1.197 0.00 0.00 +0.009 C ATOM 30 C LIG 1 2.808 3.420 0.624 0.00 0.00 +0.009 C ENDBRANCH 17 28 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 31 ATOM 31 C LIG 1 -1.906 -1.515 -1.355 0.00 0.00 +0.205 C BRANCH 31 32 ATOM 32 O LIG 1 -1.887 -0.081 -1.275 0.00 0.00 -0.355 OA BRANCH 32 33 ATOM 33 C LIG 1 -2.868 0.473 -0.370 0.00 0.00 +0.209 C BRANCH 33 34 ATOM 34 C LIG 1 -3.346 1.823 -0.960 0.00 0.00 +0.245 C ATOM 35 N LIG 1 -4.663 2.238 -0.767 0.00 0.00 -0.299 N ATOM 36 C LIG 1 -5.743 1.473 -0.129 0.00 0.00 +0.110 C ATOM 37 C LIG 1 -7.003 1.519 -0.986 0.00 0.00 +0.050 C ATOM 38 C LIG 1 -7.499 2.958 -1.193 0.00 0.00 +0.124 C ATOM 39 C LIG 1 -6.415 4.001 -0.903 0.00 0.00 +0.050 C ATOM 40 C LIG 1 -5.042 3.522 -1.355 0.00 0.00 +0.110 C ATOM 41 O LIG 1 -2.553 2.541 -1.585 0.00 0.00 -0.273 OA BRANCH 38 42 ATOM 42 O LIG 1 -8.623 3.154 -0.327 0.00 0.00 -0.351 OA BRANCH 42 43 ATOM 43 C LIG 1 -9.436 4.263 -0.691 0.00 0.00 +0.322 C BRANCH 43 44 ATOM 44 O LIG 1 -10.584 4.288 0.149 0.00 0.00 -0.357 OA ATOM 45 C LIG 1 -11.460 5.351 -0.192 0.00 0.00 +0.196 C ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 38 42 ENDBRANCH 33 34 BRANCH 33 46 ATOM 46 C LIG 1 -2.232 0.727 1.006 0.00 0.00 +0.076 C BRANCH 46 47 ATOM 47 C LIG 1 -3.222 0.663 2.143 0.00 0.00 -0.044 A ATOM 48 C LIG 1 -3.691 -0.579 2.597 0.00 0.00 +0.004 A ATOM 49 C LIG 1 -4.629 -0.645 3.627 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -5.104 0.527 4.214 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -4.636 1.765 3.777 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -3.698 1.835 2.747 0.00 0.00 +0.004 A ENDBRANCH 46 47 ENDBRANCH 33 46 ENDBRANCH 32 33 ENDBRANCH 31 32 BRANCH 31 53 ATOM 53 C LIG 1 -1.553 -1.880 -2.805 0.00 0.00 +0.041 C BRANCH 53 54 ATOM 54 C LIG 1 -1.712 -3.358 -3.177 0.00 0.00 +0.003 C BRANCH 54 56 ATOM 55 C LIG 1 -0.652 -5.647 -3.282 0.00 0.00 +0.004 C ATOM 56 C LIG 1 -0.593 -4.262 -2.656 0.00 0.00 -0.003 C ENDBRANCH 54 56 ENDBRANCH 53 54 ENDBRANCH 31 53 ENDBRANCH 1 31 TORSDOF 25