REMARK Name = BDB013795 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.807 -0.577 0.805 0.00 0.00 +0.063 C ATOM 2 C LIG 1 1.058 -0.459 2.309 0.00 0.00 +0.019 C ATOM 3 C LIG 1 0.152 -1.542 1.796 0.00 0.00 +0.019 C ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -0.106 0.467 0.216 0.00 0.00 +0.221 C ATOM 5 N LIG 1 -1.084 -0.033 -0.620 0.00 0.00 -0.310 N ATOM 6 H LIG 1 -1.193 -1.040 -0.666 0.00 0.00 +0.149 HD ATOM 7 O LIG 1 -0.006 1.644 0.540 0.00 0.00 -0.275 OA BRANCH 5 8 ATOM 8 C LIG 1 -2.221 0.806 -0.939 0.00 0.00 +0.092 C ATOM 9 C LIG 1 -3.209 0.944 0.217 0.00 0.00 +0.131 C ATOM 10 N LIG 1 -4.433 1.361 -0.443 0.00 0.00 -0.287 N ATOM 11 C LIG 1 -5.291 2.216 0.202 0.00 0.00 +0.237 C ATOM 12 O LIG 1 -5.236 2.346 1.435 0.00 0.00 -0.274 OA ATOM 13 C LIG 1 -4.478 0.886 -1.837 0.00 0.00 +0.164 C ATOM 14 C LIG 1 -3.088 0.276 -2.082 0.00 0.00 +0.055 C BRANCH 13 15 ATOM 15 C LIG 1 -5.521 -0.223 -2.078 0.00 0.00 +0.234 C ATOM 16 N LIG 1 -5.842 -0.966 -0.965 0.00 0.00 -0.307 N ATOM 17 H LIG 1 -5.718 -0.529 -0.056 0.00 0.00 +0.149 HD ATOM 18 O LIG 1 -5.861 -0.529 -3.219 0.00 0.00 -0.274 OA BRANCH 16 19 ATOM 19 C LIG 1 -6.726 -2.119 -1.030 0.00 0.00 +0.103 C ATOM 20 C LIG 1 -6.413 -3.101 0.094 0.00 0.00 -0.024 A ATOM 21 C LIG 1 -7.444 -3.791 0.764 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -7.117 -4.711 1.776 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -5.793 -4.948 2.118 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -4.766 -4.296 1.444 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -8.904 -3.539 0.455 0.00 0.00 +0.035 C ATOM 26 C LIG 1 -9.119 -2.862 -0.894 0.00 0.00 +0.007 C ATOM 27 C LIG 1 -5.072 -3.396 0.424 0.00 0.00 +0.006 A ATOM 28 C LIG 1 -8.192 -1.666 -1.044 0.00 0.00 +0.027 C ENDBRANCH 16 19 ENDBRANCH 13 15 BRANCH 11 29 ATOM 29 C LIG 1 -6.288 3.064 -0.618 0.00 0.00 +0.164 C BRANCH 29 30 ATOM 30 N LIG 1 -7.497 3.102 0.216 0.00 0.00 -0.302 N ATOM 31 H LIG 1 -7.326 3.368 1.183 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 -8.550 2.229 -0.008 0.00 0.00 +0.230 C ATOM 33 O LIG 1 -8.590 1.504 -1.000 0.00 0.00 -0.274 OA BRANCH 32 34 ATOM 34 C LIG 1 -9.601 2.228 1.123 0.00 0.00 +0.137 C ATOM 35 C LIG 1 -9.267 1.157 2.158 0.00 0.00 +0.034 C BRANCH 34 36 ATOM 36 N LIG 1 -10.998 2.182 0.646 0.00 0.00 -0.309 NA ATOM 37 H LIG 1 -11.606 2.268 1.463 0.00 0.00 +0.122 HD ATOM 38 C LIG 1 -11.372 0.980 -0.085 0.00 0.00 +0.101 C ENDBRANCH 34 36 ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 C LIG 1 -5.753 4.506 -0.904 0.00 0.00 -0.011 C ATOM 40 C LIG 1 -6.832 5.297 -1.680 0.00 0.00 +0.013 C ATOM 41 C LIG 1 -5.418 5.290 0.381 0.00 0.00 +0.013 C ATOM 42 C LIG 1 -4.486 4.455 -1.779 0.00 0.00 +0.013 C ENDBRANCH 29 39 ENDBRANCH 11 29 ENDBRANCH 5 8 ENDBRANCH 1 4 BRANCH 1 43 ATOM 43 C LIG 1 1.880 -1.123 -0.144 0.00 0.00 +0.124 C BRANCH 43 45 ATOM 44 C LIG 1 4.313 -0.733 0.585 0.00 0.00 +0.237 C ATOM 45 N LIG 1 3.169 -1.548 0.462 0.00 0.00 -0.290 N ATOM 46 O LIG 1 5.241 -1.102 1.312 0.00 0.00 -0.274 OA BRANCH 44 49 ATOM 47 C LIG 1 6.657 1.518 0.418 0.00 0.00 +0.237 C ATOM 48 N LIG 1 5.788 1.069 -0.598 0.00 0.00 -0.284 N ATOM 49 C LIG 1 4.427 0.577 -0.226 0.00 0.00 +0.167 C ATOM 50 C LIG 1 3.627 1.733 0.386 0.00 0.00 +0.067 C ATOM 51 C LIG 1 3.557 2.869 -0.612 0.00 0.00 -0.040 A ATOM 52 C LIG 1 4.573 3.026 -1.583 0.00 0.00 -0.027 A ATOM 53 C LIG 1 4.506 4.099 -2.480 0.00 0.00 +0.005 A ATOM 54 C LIG 1 3.451 5.013 -2.403 0.00 0.00 +0.000 A ATOM 55 C LIG 1 2.454 4.860 -1.439 0.00 0.00 +0.000 A ATOM 56 C LIG 1 2.512 3.796 -0.542 0.00 0.00 +0.004 A ATOM 57 C LIG 1 5.700 2.013 -1.717 0.00 0.00 +0.144 C ATOM 58 O LIG 1 6.823 2.728 0.632 0.00 0.00 -0.274 OA BRANCH 47 59 ATOM 59 C LIG 1 7.661 0.472 0.973 0.00 0.00 +0.164 C BRANCH 59 61 ATOM 60 C LIG 1 9.188 -0.028 -0.956 0.00 0.00 +0.230 C ATOM 61 N LIG 1 8.879 0.696 0.174 0.00 0.00 -0.302 N ATOM 62 H LIG 1 9.325 1.596 0.280 0.00 0.00 +0.150 HD ATOM 63 O LIG 1 8.569 -1.036 -1.322 0.00 0.00 -0.274 OA BRANCH 60 64 ATOM 64 C LIG 1 10.441 0.502 -1.693 0.00 0.00 +0.137 C ATOM 65 C LIG 1 10.377 0.213 -3.190 0.00 0.00 +0.034 C BRANCH 64 67 ATOM 66 C LIG 1 11.848 -1.435 -1.115 0.00 0.00 +0.101 C ATOM 67 N LIG 1 11.688 0.018 -1.042 0.00 0.00 -0.309 NA ATOM 68 H LIG 1 12.483 0.464 -1.512 0.00 0.00 +0.122 HD ENDBRANCH 64 67 ENDBRANCH 60 64 ENDBRANCH 59 61 BRANCH 59 69 ATOM 69 C LIG 1 7.975 0.628 2.506 0.00 0.00 -0.011 C ATOM 70 C LIG 1 8.760 -0.626 2.966 0.00 0.00 +0.013 C ATOM 71 C LIG 1 6.683 0.714 3.347 0.00 0.00 +0.013 C ATOM 72 C LIG 1 8.843 1.866 2.847 0.00 0.00 +0.013 C ENDBRANCH 59 69 ENDBRANCH 47 59 ENDBRANCH 44 49 BRANCH 45 73 ATOM 73 C LIG 1 3.383 -2.968 0.915 0.00 0.00 +0.132 C BRANCH 73 74 ATOM 74 C LIG 1 2.610 -3.999 0.097 0.00 0.00 -0.025 A ATOM 75 C LIG 1 1.671 -4.879 0.654 0.00 0.00 +0.005 A ATOM 76 C LIG 1 1.008 -5.812 -0.148 0.00 0.00 +0.000 A ATOM 77 C LIG 1 1.278 -5.887 -1.514 0.00 0.00 +0.000 A ATOM 78 C LIG 1 2.226 -5.044 -2.082 0.00 0.00 +0.000 A ATOM 79 C LIG 1 2.893 -4.114 -1.283 0.00 0.00 +0.005 A ENDBRANCH 73 74 BRANCH 73 80 ATOM 80 C LIG 1 3.321 -3.121 2.465 0.00 0.00 +0.186 C BRANCH 80 81 ATOM 81 O LIG 1 3.883 -4.349 2.951 0.00 0.00 -0.381 OA ATOM 82 C LIG 1 5.306 -4.304 3.043 0.00 0.00 +0.194 C ENDBRANCH 80 81 ENDBRANCH 73 80 ENDBRANCH 45 73 ENDBRANCH 43 45 ENDBRANCH 1 43 TORSDOF 21