REMARK Name = BDB044698 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.960 -0.589 -0.785 0.00 0.00 +0.230 C ATOM 2 N LIG 1 -0.166 -0.586 0.018 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.128 -0.046 0.873 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.906 -0.961 -1.957 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 2.270 -0.135 -0.076 0.00 0.00 +0.141 C BRANCH 5 6 ATOM 6 N LIG 1 3.382 -0.227 -1.039 0.00 0.00 -0.295 NA ATOM 7 H LIG 1 3.225 -1.021 -1.672 0.00 0.00 +0.123 HD BRANCH 6 8 ATOM 8 C LIG 1 4.737 -0.330 -0.462 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 C LIG 1 5.782 -0.231 -1.608 0.00 0.00 +0.233 C ATOM 10 N LIG 1 7.014 0.368 -1.341 0.00 0.00 -0.300 N ATOM 11 C LIG 1 7.928 0.534 -2.468 0.00 0.00 +0.110 C ATOM 12 C LIG 1 9.142 1.396 -2.136 0.00 0.00 +0.050 C ATOM 13 C LIG 1 8.721 2.652 -1.368 0.00 0.00 +0.124 C ATOM 14 C LIG 1 7.894 2.306 -0.116 0.00 0.00 +0.050 C ATOM 15 C LIG 1 7.500 0.835 -0.046 0.00 0.00 +0.110 C ATOM 16 O LIG 1 5.537 -0.679 -2.734 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 O LIG 1 9.873 3.387 -0.931 0.00 0.00 -0.351 OA BRANCH 17 18 ATOM 18 C LIG 1 10.432 4.222 -1.938 0.00 0.00 +0.322 C BRANCH 18 19 ATOM 19 O LIG 1 9.601 5.333 -2.251 0.00 0.00 -0.357 OA ATOM 20 C LIG 1 9.523 6.257 -1.176 0.00 0.00 +0.196 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 8 9 BRANCH 8 21 ATOM 21 C LIG 1 5.038 -1.564 0.426 0.00 0.00 +0.063 C BRANCH 21 22 ATOM 22 C LIG 1 4.412 -2.886 0.029 0.00 0.00 -0.045 A ATOM 23 C LIG 1 4.704 -3.493 -1.198 0.00 0.00 +0.004 A ATOM 24 C LIG 1 4.118 -4.713 -1.546 0.00 0.00 +0.000 A ATOM 25 C LIG 1 3.243 -5.348 -0.670 0.00 0.00 +0.000 A ATOM 26 C LIG 1 2.955 -4.765 0.562 0.00 0.00 +0.000 A ATOM 27 C LIG 1 3.539 -3.546 0.911 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 8 21 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 28 ATOM 28 C LIG 1 2.135 1.307 0.457 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 2.730 1.543 1.853 0.00 0.00 +0.002 C BRANCH 29 31 ATOM 30 C LIG 1 1.722 -0.282 3.351 0.00 0.00 +0.004 C ATOM 31 C LIG 1 1.794 1.199 3.017 0.00 0.00 -0.003 C ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 5 28 ENDBRANCH 1 5 BRANCH 2 32 ATOM 32 C LIG 1 -1.500 -0.857 -0.530 0.00 0.00 +0.102 C BRANCH 32 33 ATOM 33 C LIG 1 -2.435 -1.335 0.602 0.00 0.00 +0.028 C BRANCH 33 34 ATOM 34 C LIG 1 -2.279 -2.817 1.014 0.00 0.00 -0.009 C ATOM 35 C LIG 1 -3.410 -3.175 2.001 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -3.315 -4.613 2.498 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -1.954 -4.894 3.120 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -0.827 -4.578 2.144 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -0.908 -3.142 1.628 0.00 0.00 +0.003 C ENDBRANCH 33 34 ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 -2.062 0.422 -1.238 0.00 0.00 +0.135 C BRANCH 40 41 ATOM 41 O LIG 1 -1.088 1.014 -2.106 0.00 0.00 -0.390 OA ATOM 42 H LIG 1 -0.523 0.298 -2.469 0.00 0.00 +0.210 HD ENDBRANCH 40 41 BRANCH 40 43 ATOM 43 C LIG 1 -3.314 0.141 -2.094 0.00 0.00 +0.046 C BRANCH 43 44 ATOM 44 C LIG 1 -3.952 1.429 -2.665 0.00 0.00 +0.080 C BRANCH 44 45 ATOM 45 C LIG 1 -4.367 2.422 -1.575 0.00 0.00 +0.217 C ATOM 46 N LIG 1 -5.015 1.891 -0.486 0.00 0.00 -0.313 N ATOM 47 H LIG 1 -5.466 0.987 -0.554 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 -4.155 3.628 -1.685 0.00 0.00 -0.276 OA BRANCH 46 49 ATOM 49 C LIG 1 -5.513 2.751 0.577 0.00 0.00 +0.126 C BRANCH 49 50 ATOM 50 C LIG 1 -6.116 1.929 1.766 0.00 0.00 +0.032 C ATOM 51 C LIG 1 -4.926 1.247 2.489 0.00 0.00 +0.029 C ATOM 52 C LIG 1 -6.752 2.929 2.756 0.00 0.00 +0.029 C BRANCH 50 53 ATOM 53 N LIG 1 -7.064 0.885 1.246 0.00 0.00 -0.291 NA ATOM 54 C LIG 1 -7.551 -0.069 2.273 0.00 0.00 +0.113 C ATOM 55 C LIG 1 -8.485 -1.134 1.670 0.00 0.00 +0.175 C ATOM 56 O LIG 1 -9.609 -0.533 1.022 0.00 0.00 -0.377 OA ATOM 57 C LIG 1 -9.157 0.342 -0.018 0.00 0.00 +0.175 C ATOM 58 C LIG 1 -8.247 1.448 0.545 0.00 0.00 +0.113 C ENDBRANCH 50 53 ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 44 45 BRANCH 44 59 ATOM 59 C LIG 1 -5.125 1.191 -3.656 0.00 0.00 -0.005 C ATOM 60 C LIG 1 -6.148 0.144 -3.210 0.00 0.00 +0.008 C ATOM 61 C LIG 1 -4.590 0.807 -5.043 0.00 0.00 +0.008 C ENDBRANCH 44 59 ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 32 40 ENDBRANCH 2 32 TORSDOF 24