REMARK Name = BDB043374 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.351 1.397 1.335 0.00 0.00 +0.242 C ATOM 2 N LIG 1 -0.562 0.669 0.590 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.189 -0.049 -0.027 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.039 2.360 2.027 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.010 0.903 0.567 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -2.636 0.730 1.968 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -2.291 -0.599 2.688 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -2.702 -1.823 1.849 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -3.070 -3.023 2.714 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -4.248 -2.719 3.638 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.298 -1.264 4.104 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -2.919 -0.619 4.097 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -2.350 2.274 -0.094 0.00 0.00 +0.136 C BRANCH 13 14 ATOM 14 O LIG 1 -1.604 2.406 -1.314 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -0.669 2.503 -1.040 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -3.843 2.527 -0.383 0.00 0.00 +0.055 C BRANCH 16 17 ATOM 17 C LIG 1 -4.376 2.144 -1.781 0.00 0.00 +0.081 C BRANCH 17 18 ATOM 18 N LIG 1 -5.706 2.705 -2.030 0.00 0.00 -0.278 N ATOM 19 H LIG 1 -5.918 3.034 -2.965 0.00 0.00 +0.152 HD ATOM 20 C LIG 1 -6.803 2.601 -1.233 0.00 0.00 +0.401 C ATOM 21 O LIG 1 -6.832 2.142 -0.105 0.00 0.00 -0.226 OA BRANCH 20 22 ATOM 22 O LIG 1 -7.862 3.092 -1.911 0.00 0.00 -0.446 OA BRANCH 22 23 ATOM 23 C LIG 1 -9.150 2.934 -1.305 0.00 0.00 +0.269 C BRANCH 23 24 ATOM 24 C LIG 1 -9.981 2.092 -2.236 0.00 0.00 -0.010 A ATOM 25 C LIG 1 -10.281 0.762 -1.919 0.00 0.00 +0.007 A ATOM 26 C LIG 1 -10.990 -0.039 -2.816 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -11.396 0.479 -4.045 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -11.107 1.801 -4.373 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -10.392 2.601 -3.480 0.00 0.00 +0.007 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 18 BRANCH 17 30 ATOM 30 C LIG 1 -4.311 0.634 -2.140 0.00 0.00 +0.003 C ATOM 31 C LIG 1 -4.724 0.381 -3.600 0.00 0.00 +0.009 C ATOM 32 C LIG 1 -5.128 -0.278 -1.222 0.00 0.00 +0.009 C ENDBRANCH 17 30 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 33 ATOM 33 C LIG 1 1.790 0.847 1.193 0.00 0.00 +0.205 C BRANCH 33 34 ATOM 34 O LIG 1 2.139 1.079 -0.182 0.00 0.00 -0.355 OA BRANCH 34 35 ATOM 35 C LIG 1 3.204 0.248 -0.686 0.00 0.00 +0.209 C BRANCH 35 36 ATOM 36 C LIG 1 4.529 1.048 -0.733 0.00 0.00 +0.245 C ATOM 37 N LIG 1 5.749 0.388 -0.588 0.00 0.00 -0.299 N ATOM 38 C LIG 1 5.960 -1.037 -0.312 0.00 0.00 +0.110 C ATOM 39 C LIG 1 6.983 -1.233 0.804 0.00 0.00 +0.050 C ATOM 40 C LIG 1 8.300 -0.470 0.559 0.00 0.00 +0.124 C ATOM 41 C LIG 1 8.238 0.399 -0.698 0.00 0.00 +0.050 C ATOM 42 C LIG 1 6.950 1.206 -0.735 0.00 0.00 +0.110 C ATOM 43 O LIG 1 4.501 2.274 -0.910 0.00 0.00 -0.273 OA BRANCH 40 44 ATOM 44 O LIG 1 9.348 -1.436 0.433 0.00 0.00 -0.351 OA BRANCH 44 45 ATOM 45 C LIG 1 10.635 -0.933 0.771 0.00 0.00 +0.322 C BRANCH 45 46 ATOM 46 O LIG 1 10.716 -0.669 2.166 0.00 0.00 -0.357 OA ATOM 47 C LIG 1 11.988 -0.146 2.540 0.00 0.00 +0.196 C ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 40 44 ENDBRANCH 35 36 BRANCH 35 48 ATOM 48 C LIG 1 2.773 -0.108 -2.122 0.00 0.00 +0.076 C BRANCH 48 49 ATOM 49 C LIG 1 3.530 -1.251 -2.755 0.00 0.00 -0.044 A ATOM 50 C LIG 1 4.542 -0.993 -3.689 0.00 0.00 +0.004 A ATOM 51 C LIG 1 5.230 -2.046 -4.293 0.00 0.00 +0.000 A ATOM 52 C LIG 1 4.922 -3.365 -3.962 0.00 0.00 +0.000 A ATOM 53 C LIG 1 3.928 -3.634 -3.022 0.00 0.00 +0.000 A ATOM 54 C LIG 1 3.230 -2.580 -2.422 0.00 0.00 +0.004 A ENDBRANCH 48 49 ENDBRANCH 35 48 ENDBRANCH 34 35 ENDBRANCH 33 34 BRANCH 33 55 ATOM 55 C LIG 1 2.777 1.523 2.155 0.00 0.00 +0.041 C BRANCH 55 56 ATOM 56 C LIG 1 2.572 1.142 3.628 0.00 0.00 +0.003 C BRANCH 56 58 ATOM 57 C LIG 1 3.043 -1.371 3.384 0.00 0.00 +0.004 C ATOM 58 C LIG 1 3.379 -0.075 4.102 0.00 0.00 -0.003 C ENDBRANCH 56 58 ENDBRANCH 55 56 ENDBRANCH 33 55 ENDBRANCH 1 33 TORSDOF 24