REMARK Name = BDB043901 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.116 0.220 -0.362 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.320 -0.022 -0.168 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -0.691 0.312 0.714 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.220 -0.086 -1.214 0.00 0.00 +0.213 C ATOM 5 O LIG 1 -0.902 -0.135 -2.396 0.00 0.00 -0.276 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.659 -0.122 -0.733 0.00 0.00 +0.096 C BRANCH 6 7 ATOM 7 C LIG 1 -3.660 -0.102 -1.889 0.00 0.00 +0.011 C BRANCH 7 8 ATOM 8 C LIG 1 -5.106 0.097 -1.423 0.00 0.00 +0.023 C BRANCH 8 9 ATOM 9 C LIG 1 -5.670 -1.021 -0.523 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 N LIG 1 -6.948 -0.600 0.039 0.00 0.00 -0.278 N ATOM 11 H LIG 1 -7.769 -0.599 -0.552 0.00 0.00 +0.152 HD ATOM 12 C LIG 1 -7.037 0.204 1.135 0.00 0.00 +0.401 C ATOM 13 O LIG 1 -6.102 0.504 1.859 0.00 0.00 -0.226 OA BRANCH 12 14 ATOM 14 O LIG 1 -8.317 0.615 1.267 0.00 0.00 -0.445 OA BRANCH 14 15 ATOM 15 C LIG 1 -8.699 1.501 2.351 0.00 0.00 +0.107 C ATOM 16 C LIG 1 -10.203 1.738 2.147 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -7.974 2.849 2.253 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -8.489 0.834 3.714 0.00 0.00 +0.055 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 9 10 BRANCH 9 19 ATOM 19 C LIG 1 -5.780 -2.407 -1.201 0.00 0.00 +0.057 C BRANCH 19 20 ATOM 20 C LIG 1 -6.802 -2.515 -2.311 0.00 0.00 -0.046 A ATOM 21 C LIG 1 -6.460 -2.221 -3.636 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -7.416 -2.308 -4.651 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -8.721 -2.695 -4.351 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -9.071 -2.999 -3.038 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -8.117 -2.912 -2.024 0.00 0.00 +0.004 A ENDBRANCH 19 20 ENDBRANCH 9 19 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 26 ATOM 26 C LIG 1 1.823 -0.889 -1.170 0.00 0.00 +0.028 C BRANCH 26 27 ATOM 27 C LIG 1 1.798 -2.323 -0.588 0.00 0.00 -0.015 C ATOM 28 C LIG 1 2.258 -2.384 0.869 0.00 0.00 +0.007 C ATOM 29 C LIG 1 0.454 -3.031 -0.752 0.00 0.00 +0.007 C ENDBRANCH 26 27 ENDBRANCH 1 26 BRANCH 1 30 ATOM 30 C LIG 1 1.325 1.659 -0.933 0.00 0.00 +0.143 C BRANCH 30 31 ATOM 31 O LIG 1 0.797 2.617 0.009 0.00 0.00 -0.389 OA ATOM 32 H LIG 1 1.373 2.568 0.800 0.00 0.00 +0.210 HD ENDBRANCH 30 31 BRANCH 30 33 ATOM 33 C LIG 1 2.759 2.056 -1.294 0.00 0.00 +0.129 C BRANCH 33 36 ATOM 34 N LIG 1 5.041 2.022 -0.502 0.00 0.00 -0.304 N ATOM 35 H LIG 1 5.220 1.793 -1.472 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 3.715 1.954 -0.123 0.00 0.00 +0.216 C ATOM 37 O LIG 1 3.328 1.870 1.038 0.00 0.00 -0.276 OA BRANCH 34 38 ATOM 38 C LIG 1 6.135 1.670 0.408 0.00 0.00 +0.159 C BRANCH 38 39 ATOM 39 C LIG 1 6.199 0.123 0.519 0.00 0.00 +0.234 C ATOM 40 N LIG 1 7.201 -0.365 1.332 0.00 0.00 -0.310 N ATOM 41 H LIG 1 7.926 0.265 1.647 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 5.458 -0.615 -0.132 0.00 0.00 -0.274 OA BRANCH 40 43 ATOM 43 C LIG 1 7.498 -1.780 1.393 0.00 0.00 +0.139 C BRANCH 43 44 ATOM 44 C LIG 1 8.562 -2.141 0.388 0.00 0.00 -0.030 A ATOM 45 C LIG 1 8.207 -2.454 -0.932 0.00 0.00 +0.005 A ATOM 46 C LIG 1 9.187 -2.751 -1.881 0.00 0.00 +0.000 A ATOM 47 C LIG 1 10.533 -2.733 -1.520 0.00 0.00 +0.000 A ATOM 48 C LIG 1 10.900 -2.418 -0.213 0.00 0.00 +0.000 A ATOM 49 C LIG 1 9.920 -2.122 0.738 0.00 0.00 +0.005 A ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 38 39 BRANCH 38 50 ATOM 50 C LIG 1 6.120 2.380 1.774 0.00 0.00 +0.034 C BRANCH 50 52 ATOM 51 C LIG 1 7.105 4.589 0.959 0.00 0.00 +0.007 C ATOM 52 C LIG 1 5.960 3.914 1.716 0.00 0.00 -0.015 C ATOM 53 C LIG 1 5.877 4.477 3.138 0.00 0.00 +0.007 C ENDBRANCH 50 52 ENDBRANCH 38 50 ENDBRANCH 34 38 ENDBRANCH 33 36 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 22