REMARK Name = BDB000427 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.337 1.060 -0.299 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.433 1.237 -1.754 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -0.909 2.088 -1.981 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -2.392 1.452 -2.020 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -1.856 2.332 0.443 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 -1.085 3.461 -0.003 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -1.430 4.251 0.448 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -3.343 2.655 0.228 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -4.365 1.546 0.573 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 -5.743 1.982 0.057 0.00 0.00 +0.216 C ATOM 11 N LIG 1 -6.679 1.038 -0.248 0.00 0.00 -0.314 N ATOM 12 H LIG 1 -7.561 1.458 -0.532 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -6.045 3.168 -0.076 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 -6.652 -0.405 -0.045 0.00 0.00 +0.119 C BRANCH 14 15 ATOM 15 C LIG 1 -7.283 -1.209 -1.201 0.00 0.00 +0.057 C ATOM 16 C LIG 1 -6.559 -0.900 -2.525 0.00 0.00 +0.022 C ATOM 17 C LIG 1 -7.126 -2.715 -0.916 0.00 0.00 +0.022 C BRANCH 15 18 ATOM 18 C LIG 1 -8.773 -0.868 -1.333 0.00 0.00 +0.218 C ATOM 19 O LIG 1 -9.265 -0.318 -2.313 0.00 0.00 -0.275 OA ATOM 20 N LIG 1 -9.576 -1.164 -0.270 0.00 0.00 -0.329 N ATOM 21 H LIG 1 -10.567 -0.998 -0.409 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -9.318 -1.819 0.453 0.00 0.00 +0.145 HD ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 23 ATOM 23 C LIG 1 -4.492 1.156 2.074 0.00 0.00 -0.005 C ATOM 24 C LIG 1 -4.417 2.345 3.035 0.00 0.00 +0.008 C ATOM 25 C LIG 1 -3.491 0.074 2.487 0.00 0.00 +0.008 C ENDBRANCH 9 23 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 26 ATOM 26 C LIG 1 0.130 0.763 0.105 0.00 0.00 +0.025 C BRANCH 26 27 ATOM 27 C LIG 1 0.579 -0.720 -0.001 0.00 0.00 -0.003 C BRANCH 27 28 ATOM 28 C LIG 1 0.918 -1.286 -1.414 0.00 0.00 -0.014 C ATOM 29 C LIG 1 1.581 -0.302 -2.379 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -0.298 -1.943 -2.080 0.00 0.00 +0.007 C ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 C LIG 1 1.729 -1.016 1.013 0.00 0.00 +0.039 C BRANCH 31 36 ATOM 32 C LIG 1 5.371 -0.542 -0.084 0.00 0.00 -0.005 A ATOM 33 C LIG 1 5.598 0.798 0.274 0.00 0.00 +0.123 A ATOM 34 C LIG 1 4.576 1.526 0.892 0.00 0.00 +0.046 A ATOM 35 C LIG 1 3.328 0.945 1.134 0.00 0.00 +0.007 A ATOM 36 C LIG 1 3.072 -0.376 0.760 0.00 0.00 -0.047 A ATOM 37 C LIG 1 4.104 -1.109 0.157 0.00 0.00 +0.010 A BRANCH 33 38 ATOM 38 O LIG 1 6.842 1.300 0.001 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 7.020 2.707 0.118 0.00 0.00 +0.277 C ENDBRANCH 33 38 BRANCH 32 40 ATOM 40 C LIG 1 6.435 -1.399 -0.746 0.00 0.00 +0.039 C BRANCH 40 41 ATOM 41 C LIG 1 6.924 -2.564 0.127 0.00 0.00 +0.007 C BRANCH 41 42 ATOM 42 C LIG 1 7.840 -2.152 1.289 0.00 0.00 +0.028 C BRANCH 42 43 ATOM 43 C LIG 1 9.328 -2.218 0.934 0.00 0.00 +0.159 C BRANCH 43 45 ATOM 44 C LIG 1 9.969 -0.039 0.269 0.00 0.00 +0.193 C ATOM 45 O LIG 1 9.669 -1.363 -0.152 0.00 0.00 -0.383 OA ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 31 36 ENDBRANCH 27 31 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 21