REMARK Name = BDB004220 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.474 -0.033 -0.092 0.00 0.00 -0.330 N ATOM 2 C LIG 1 1.823 0.228 -1.387 0.00 0.00 +0.105 C ATOM 3 C LIG 1 0.388 -0.318 -1.417 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.345 -1.725 -0.804 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.842 -1.708 0.659 0.00 0.00 +0.024 C ATOM 6 C LIG 1 1.592 -0.423 1.007 0.00 0.00 +0.105 C ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 6.641 -0.914 -0.128 0.00 0.00 -0.039 A ATOM 8 C LIG 1 5.784 -1.545 0.778 0.00 0.00 +0.006 A ATOM 9 C LIG 1 4.411 -1.256 0.792 0.00 0.00 +0.023 A ATOM 10 C LIG 1 3.834 -0.334 -0.093 0.00 0.00 +0.030 A ATOM 11 C LIG 1 4.712 0.299 -0.987 0.00 0.00 +0.023 A ATOM 12 C LIG 1 6.085 0.018 -1.011 0.00 0.00 +0.006 A BRANCH 7 14 ATOM 13 C LIG 1 8.949 -0.208 0.762 0.00 0.00 +0.068 C ATOM 14 C LIG 1 8.136 -1.216 -0.098 0.00 0.00 +0.063 C ATOM 15 C LIG 1 8.805 -1.499 -1.432 0.00 0.00 +0.003 A ATOM 16 C LIG 1 10.163 -1.205 -1.612 0.00 0.00 +0.128 A ATOM 17 C LIG 1 10.794 -1.473 -2.830 0.00 0.00 +0.091 A ATOM 18 C LIG 1 10.085 -2.075 -3.861 0.00 0.00 +0.120 A ATOM 19 C LIG 1 8.752 -2.425 -3.691 0.00 0.00 +0.046 A ATOM 20 O LIG 1 10.959 -0.625 -0.662 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 8.120 -2.147 -2.477 0.00 0.00 +0.011 A ATOM 22 C LIG 1 10.432 -0.593 0.665 0.00 0.00 +0.238 C BRANCH 13 25 ATOM 23 C LIG 1 7.348 3.256 1.103 0.00 0.00 +0.120 A ATOM 24 C LIG 1 7.672 1.911 1.294 0.00 0.00 +0.049 A ATOM 25 C LIG 1 8.672 1.278 0.522 0.00 0.00 -0.037 A ATOM 26 C LIG 1 9.347 2.046 -0.435 0.00 0.00 +0.004 A ATOM 27 C LIG 1 9.047 3.399 -0.609 0.00 0.00 +0.004 A ATOM 28 C LIG 1 8.056 4.001 0.164 0.00 0.00 +0.045 A BRANCH 23 30 ATOM 29 C LIG 1 5.371 3.156 2.401 0.00 0.00 +0.277 C ATOM 30 O LIG 1 6.386 3.946 1.790 0.00 0.00 -0.495 OA ENDBRANCH 23 30 ENDBRANCH 13 25 BRANCH 18 31 ATOM 31 O LIG 1 10.738 -2.317 -5.034 0.00 0.00 -0.507 OA ATOM 32 H LIG 1 10.099 -2.670 -5.675 0.00 0.00 +0.292 HD ENDBRANCH 18 31 ENDBRANCH 7 14 ENDBRANCH 1 10 BRANCH 4 33 ATOM 33 C LIG 1 -1.010 -2.442 -0.954 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 -2.114 -1.782 -0.235 0.00 0.00 -0.299 NA ATOM 35 C LIG 1 -2.982 -1.013 -1.163 0.00 0.00 +0.110 C ATOM 36 C LIG 1 -4.188 -0.349 -0.450 0.00 0.00 +0.125 C ATOM 37 N LIG 1 -4.986 -1.372 0.271 0.00 0.00 -0.318 N ATOM 38 C LIG 1 -6.238 -0.882 0.695 0.00 0.00 +0.073 A ATOM 39 C LIG 1 -6.792 0.289 0.110 0.00 0.00 +0.147 A ATOM 40 O LIG 1 -6.167 1.043 -0.854 0.00 0.00 -0.488 OA ATOM 41 C LIG 1 -8.032 0.750 0.523 0.00 0.00 +0.025 A ATOM 42 C LIG 1 -8.810 1.934 0.066 0.00 0.00 +0.148 C ATOM 43 N LIG 1 -10.021 1.849 0.870 0.00 0.00 -0.281 N ATOM 44 C LIG 1 -10.016 0.753 1.712 0.00 0.00 +0.248 C ATOM 45 O LIG 1 -10.878 0.396 2.492 0.00 0.00 -0.270 OA ATOM 46 C LIG 1 -8.745 0.058 1.493 0.00 0.00 +0.045 A ATOM 47 C LIG 1 -8.274 -1.097 2.076 0.00 0.00 +0.015 A ATOM 48 C LIG 1 -7.019 -1.564 1.663 0.00 0.00 +0.027 A ATOM 49 C LIG 1 -4.176 -2.191 1.190 0.00 0.00 +0.121 C ATOM 50 C LIG 1 -5.082 0.346 -1.478 0.00 0.00 +0.252 C ATOM 51 C LIG 1 -2.960 -2.794 0.446 0.00 0.00 +0.103 C BRANCH 43 52 ATOM 52 C LIG 1 -11.139 2.766 0.672 0.00 0.00 +0.163 C ATOM 53 C LIG 1 -11.542 3.427 1.992 0.00 0.00 +0.240 C ATOM 54 O LIG 1 -10.799 4.200 2.596 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 -12.762 3.072 2.515 0.00 0.00 -0.255 N ATOM 56 H LIG 1 -12.976 3.463 3.421 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 -13.601 2.069 2.099 0.00 0.00 +0.219 C ATOM 58 O LIG 1 -14.584 1.759 2.770 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 -13.251 1.355 0.814 0.00 0.00 +0.098 C ATOM 60 C LIG 1 -12.332 2.175 -0.074 0.00 0.00 +0.041 C ENDBRANCH 43 52 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 8