REMARK Name = BDB064894 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.023 1.171 1.840 0.00 0.00 +0.222 C ATOM 2 N LIG 1 -1.366 1.417 0.511 0.00 0.00 -0.267 N ATOM 3 C LIG 1 -2.614 2.111 0.268 0.00 0.00 +0.199 C ATOM 4 N LIG 1 -2.200 3.241 -0.502 0.00 0.00 -0.291 N ATOM 5 H LIG 1 -2.773 4.041 -0.726 0.00 0.00 +0.151 HD ATOM 6 C LIG 1 -0.941 3.073 -1.023 0.00 0.00 +0.235 C ATOM 7 O LIG 1 -0.408 3.844 -1.804 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 -0.375 1.751 -0.520 0.00 0.00 +0.161 C ATOM 9 C LIG 1 -0.331 0.738 -1.652 0.00 0.00 +0.038 C ATOM 10 O LIG 1 -1.790 1.458 2.766 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -3.660 1.260 -0.451 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -4.334 0.221 0.226 0.00 0.00 +0.169 A ATOM 13 C LIG 1 -5.327 -0.551 -0.413 0.00 0.00 +0.164 A ATOM 14 C LIG 1 -5.689 -0.276 -1.731 0.00 0.00 +0.082 A ATOM 15 C LIG 1 -5.028 0.745 -2.417 0.00 0.00 +0.130 A ATOM 16 C LIG 1 -4.028 1.508 -1.792 0.00 0.00 +0.043 A BRANCH 15 17 ATOM 17 N LIG 1 -5.397 1.033 -3.808 0.00 0.00 +0.057 N ATOM 18 O LIG 1 -6.091 0.198 -4.403 0.00 0.00 -0.126 OA ATOM 19 O LIG 1 -4.994 2.096 -4.301 0.00 0.00 -0.126 OA ENDBRANCH 15 17 BRANCH 13 20 ATOM 20 O LIG 1 -5.954 -1.513 0.333 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 -6.248 -2.726 -0.361 0.00 0.00 +0.277 C ENDBRANCH 13 20 BRANCH 12 22 ATOM 22 O LIG 1 -3.920 -0.097 1.493 0.00 0.00 -0.477 OA BRANCH 22 23 ATOM 23 C LIG 1 -4.901 0.131 2.499 0.00 0.00 +0.349 C BRANCH 23 24 ATOM 24 C LIG 1 -5.289 -1.124 3.284 0.00 0.00 +0.343 C ATOM 25 O LIG 1 -4.916 -2.266 3.059 0.00 0.00 -0.247 OA BRANCH 24 26 ATOM 26 O LIG 1 -6.138 -0.850 4.313 0.00 0.00 -0.478 OA ATOM 27 H LIG 1 -6.343 0.099 4.417 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 12 22 ENDBRANCH 3 11 BRANCH 1 28 ATOM 28 C LIG 1 0.365 0.618 2.165 0.00 0.00 +0.138 C BRANCH 28 34 ATOM 29 C LIG 1 5.630 1.659 -1.076 0.00 0.00 +0.127 A ATOM 30 C LIG 1 4.444 1.575 -0.325 0.00 0.00 +0.047 A ATOM 31 C LIG 1 3.733 0.353 -0.281 0.00 0.00 +0.140 A ATOM 32 O LIG 1 2.621 0.344 0.522 0.00 0.00 -0.455 OA ATOM 33 C LIG 1 1.866 -0.794 0.652 0.00 0.00 +0.140 A ATOM 34 C LIG 1 0.729 -0.691 1.488 0.00 0.00 +0.045 A ATOM 35 C LIG 1 -0.059 -1.833 1.722 0.00 0.00 +0.127 A ATOM 36 C LIG 1 0.243 -3.023 1.067 0.00 0.00 +0.046 A ATOM 37 C LIG 1 1.344 -3.097 0.212 0.00 0.00 +0.012 A ATOM 38 C LIG 1 2.182 -1.988 -0.002 0.00 0.00 +0.005 A ATOM 39 C LIG 1 3.389 -2.081 -0.933 0.00 0.00 +0.022 C ATOM 40 C LIG 1 2.892 -2.418 -2.358 0.00 0.00 +0.021 C ATOM 41 C LIG 1 4.329 -3.202 -0.427 0.00 0.00 +0.021 C ATOM 42 C LIG 1 4.168 -0.768 -0.989 0.00 0.00 +0.005 A ATOM 43 C LIG 1 5.342 -0.645 -1.753 0.00 0.00 +0.012 A ATOM 44 C LIG 1 6.066 0.548 -1.793 0.00 0.00 +0.046 A BRANCH 29 46 ATOM 45 C LIG 1 7.502 2.984 -1.746 0.00 0.00 +0.277 C ATOM 46 O LIG 1 6.276 2.864 -1.036 0.00 0.00 -0.495 OA ENDBRANCH 29 46 BRANCH 35 47 ATOM 47 O LIG 1 -1.086 -1.675 2.611 0.00 0.00 -0.495 OA ATOM 48 C LIG 1 -1.787 -2.841 3.026 0.00 0.00 +0.277 C ENDBRANCH 35 47 BRANCH 30 49 ATOM 49 C LIG 1 3.965 2.781 0.464 0.00 0.00 +0.163 C BRANCH 49 50 ATOM 50 C LIG 1 4.635 2.952 1.808 0.00 0.00 +0.309 C ATOM 51 O LIG 1 5.027 4.030 2.236 0.00 0.00 -0.251 OA BRANCH 50 52 ATOM 52 O LIG 1 4.693 1.831 2.564 0.00 0.00 -0.480 OA ATOM 53 H LIG 1 4.331 1.037 2.125 0.00 0.00 +0.295 HD ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 30 49 ENDBRANCH 28 34 ENDBRANCH 1 28 TORSDOF 14