REMARK Name = BDB046323 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.437 2.196 -0.359 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.553 3.499 -1.042 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -0.853 4.189 -0.346 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -1.333 3.463 -1.701 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.928 2.207 0.369 0.00 0.00 +0.025 C BRANCH 5 6 ATOM 6 C LIG 1 1.284 0.943 1.194 0.00 0.00 -0.003 C BRANCH 6 7 ATOM 7 C LIG 1 1.198 -0.385 0.381 0.00 0.00 -0.014 C ATOM 8 C LIG 1 1.462 -1.621 1.247 0.00 0.00 +0.007 C ATOM 9 C LIG 1 2.055 -0.439 -0.885 0.00 0.00 +0.007 C ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 2.572 1.157 2.042 0.00 0.00 +0.039 C BRANCH 10 15 ATOM 11 C LIG 1 6.066 0.391 0.706 0.00 0.00 +0.162 A ATOM 12 C LIG 1 6.406 1.588 0.057 0.00 0.00 +0.162 A ATOM 13 C LIG 1 5.486 2.638 0.056 0.00 0.00 +0.049 A ATOM 14 C LIG 1 4.247 2.498 0.693 0.00 0.00 +0.007 A ATOM 15 C LIG 1 3.898 1.306 1.338 0.00 0.00 -0.043 A ATOM 16 C LIG 1 4.836 0.264 1.362 0.00 0.00 +0.053 A BRANCH 12 17 ATOM 17 O LIG 1 7.634 1.619 -0.552 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 8.058 2.857 -1.103 0.00 0.00 +0.277 C ENDBRANCH 12 17 BRANCH 11 19 ATOM 19 O LIG 1 7.004 -0.612 0.725 0.00 0.00 -0.488 OA BRANCH 19 20 ATOM 20 C LIG 1 6.479 -1.900 0.399 0.00 0.00 +0.231 C BRANCH 20 21 ATOM 21 C LIG 1 7.615 -2.783 -0.106 0.00 0.00 +0.069 C BRANCH 21 22 ATOM 22 C LIG 1 8.255 -2.223 -1.375 0.00 0.00 +0.163 C BRANCH 22 24 ATOM 23 C LIG 1 8.769 -4.138 -2.689 0.00 0.00 +0.193 C ATOM 24 O LIG 1 9.274 -3.102 -1.858 0.00 0.00 -0.383 OA ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 11 19 ENDBRANCH 10 15 ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 C LIG 1 -1.662 1.947 0.574 0.00 0.00 +0.132 C BRANCH 25 26 ATOM 26 O LIG 1 -1.786 3.026 1.504 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -0.971 3.062 2.032 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -2.972 1.832 -0.225 0.00 0.00 +0.046 C BRANCH 28 29 ATOM 29 C LIG 1 -4.134 1.149 0.543 0.00 0.00 +0.080 C BRANCH 29 30 ATOM 30 C LIG 1 -5.243 0.833 -0.467 0.00 0.00 +0.217 C ATOM 31 N LIG 1 -5.938 -0.322 -0.197 0.00 0.00 -0.309 N ATOM 32 H LIG 1 -5.712 -0.861 0.626 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 -5.493 1.551 -1.431 0.00 0.00 -0.275 OA BRANCH 31 34 ATOM 34 C LIG 1 -7.052 -0.763 -1.018 0.00 0.00 +0.100 C ATOM 35 C LIG 1 -8.326 0.021 -0.693 0.00 0.00 +0.033 C BRANCH 34 36 ATOM 36 C LIG 1 -7.222 -2.265 -0.861 0.00 0.00 -0.027 A ATOM 37 C LIG 1 -7.808 -2.833 0.283 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -7.923 -4.220 0.411 0.00 0.00 +0.015 A ATOM 39 C LIG 1 -7.447 -5.051 -0.600 0.00 0.00 +0.018 A ATOM 40 BR LIG 1 -7.605 -6.926 -0.425 0.00 0.00 -0.050 Br ATOM 41 C LIG 1 -6.851 -4.509 -1.735 0.00 0.00 +0.015 A ATOM 42 C LIG 1 -6.736 -3.123 -1.862 0.00 0.00 +0.006 A ENDBRANCH 34 36 ENDBRANCH 31 34 ENDBRANCH 29 30 BRANCH 29 43 ATOM 43 C LIG 1 -4.668 1.937 1.771 0.00 0.00 -0.005 C ATOM 44 C LIG 1 -5.702 1.145 2.579 0.00 0.00 +0.008 C ATOM 45 C LIG 1 -5.242 3.312 1.418 0.00 0.00 +0.008 C ENDBRANCH 29 43 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 20