REMARK Name = BDB043641 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.842 -0.186 -1.831 0.00 0.00 +0.135 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 2.086 -0.312 -2.513 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 2.509 -1.166 -2.289 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 0.662 1.275 -1.309 0.00 0.00 +0.102 C BRANCH 4 5 ATOM 5 N LIG 1 -0.471 1.390 -0.388 0.00 0.00 -0.310 N ATOM 6 H LIG 1 -0.326 1.130 0.580 0.00 0.00 +0.149 HD ATOM 7 C LIG 1 -1.732 1.743 -0.814 0.00 0.00 +0.215 C ATOM 8 O LIG 1 -2.008 2.009 -1.976 0.00 0.00 -0.276 OA BRANCH 7 9 ATOM 9 C LIG 1 -2.755 1.754 0.298 0.00 0.00 +0.114 C BRANCH 9 10 ATOM 10 C LIG 1 -3.979 2.568 -0.105 0.00 0.00 +0.113 C BRANCH 10 11 ATOM 11 N LIG 1 -4.956 2.618 0.973 0.00 0.00 -0.313 N ATOM 12 H LIG 1 -4.720 3.171 1.789 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 -5.984 1.749 1.216 0.00 0.00 +0.234 C ATOM 14 O LIG 1 -6.493 1.758 2.340 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 C LIG 1 -6.493 0.831 0.089 0.00 0.00 +0.166 C BRANCH 15 16 ATOM 16 N LIG 1 -7.290 -0.223 0.701 0.00 0.00 -0.269 N ATOM 17 H LIG 1 -7.771 -0.010 1.568 0.00 0.00 +0.153 HD ATOM 18 C LIG 1 -7.702 -1.325 0.026 0.00 0.00 +0.401 C ATOM 19 O LIG 1 -7.338 -1.624 -1.099 0.00 0.00 -0.226 OA BRANCH 18 20 ATOM 20 O LIG 1 -8.593 -1.998 0.786 0.00 0.00 -0.445 OA BRANCH 20 21 ATOM 21 C LIG 1 -9.274 -3.168 0.267 0.00 0.00 +0.107 C ATOM 22 C LIG 1 -10.138 -2.809 -0.948 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -8.290 -4.299 -0.045 0.00 0.00 +0.055 C ATOM 24 C LIG 1 -10.200 -3.621 1.407 0.00 0.00 +0.055 C ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 15 16 BRANCH 15 25 ATOM 25 C LIG 1 -7.255 1.620 -0.995 0.00 0.00 +0.067 C BRANCH 25 26 ATOM 26 C LIG 1 -8.605 2.160 -0.574 0.00 0.00 -0.045 A ATOM 27 C LIG 1 -9.778 1.461 -0.897 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -11.026 1.947 -0.506 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -11.118 3.143 0.205 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -9.960 3.848 0.529 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -8.709 3.361 0.140 0.00 0.00 +0.004 A ENDBRANCH 25 26 ENDBRANCH 15 25 ENDBRANCH 13 15 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 4 5 BRANCH 4 32 ATOM 32 C LIG 1 1.938 1.900 -0.706 0.00 0.00 +0.028 C BRANCH 32 33 ATOM 33 C LIG 1 1.795 3.365 -0.237 0.00 0.00 -0.015 C ATOM 34 C LIG 1 3.103 3.823 0.417 0.00 0.00 +0.007 C ATOM 35 C LIG 1 1.431 4.315 -1.378 0.00 0.00 +0.007 C ENDBRANCH 32 33 ENDBRANCH 4 32 ENDBRANCH 1 4 BRANCH 1 36 ATOM 36 C LIG 1 0.599 -1.338 -0.826 0.00 0.00 +0.046 C BRANCH 36 37 ATOM 37 C LIG 1 1.493 -1.416 0.438 0.00 0.00 +0.080 C BRANCH 37 40 ATOM 38 N LIG 1 3.868 -1.397 1.044 0.00 0.00 -0.304 N ATOM 39 H LIG 1 3.549 -0.719 1.722 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 2.950 -1.721 0.065 0.00 0.00 +0.217 C ATOM 41 O LIG 1 3.244 -2.236 -1.010 0.00 0.00 -0.275 OA BRANCH 38 42 ATOM 42 C LIG 1 5.328 -1.414 0.830 0.00 0.00 +0.162 C BRANCH 42 43 ATOM 43 C LIG 1 5.697 -0.093 0.098 0.00 0.00 +0.234 C ATOM 44 N LIG 1 7.014 0.302 0.201 0.00 0.00 -0.310 N ATOM 45 H LIG 1 7.601 -0.121 0.909 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 4.872 0.604 -0.489 0.00 0.00 -0.274 OA BRANCH 44 47 ATOM 47 C LIG 1 7.446 1.552 -0.399 0.00 0.00 +0.144 C BRANCH 47 48 ATOM 48 C LIG 1 8.930 1.713 -0.348 0.00 0.00 +0.027 A ATOM 49 C LIG 1 9.579 2.781 0.243 0.00 0.00 +0.124 A ATOM 50 N LIG 1 10.913 2.921 0.235 0.00 0.00 -0.218 NA ATOM 51 C LIG 1 11.630 1.962 -0.378 0.00 0.00 +0.128 A ATOM 52 C LIG 1 13.117 2.125 -0.427 0.00 0.00 +0.088 C ATOM 53 N LIG 1 11.105 0.883 -0.980 0.00 0.00 -0.240 NA ATOM 54 C LIG 1 9.763 0.793 -0.960 0.00 0.00 +0.121 A BRANCH 49 55 ATOM 55 N LIG 1 8.889 3.814 0.876 0.00 0.00 -0.343 N ATOM 56 H LIG 1 9.589 4.464 1.231 0.00 0.00 +0.144 HD ATOM 57 H LIG 1 8.290 3.482 1.622 0.00 0.00 +0.144 HD ENDBRANCH 49 55 ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 42 43 BRANCH 42 58 ATOM 58 C LIG 1 5.891 -2.725 0.203 0.00 0.00 +0.015 C ATOM 59 C LIG 1 7.425 -2.721 0.114 0.00 0.00 +0.010 C BRANCH 58 61 ATOM 60 C LIG 1 5.701 -5.292 0.339 0.00 0.00 +0.004 C ATOM 61 C LIG 1 5.417 -3.957 1.016 0.00 0.00 +0.002 C ENDBRANCH 58 61 ENDBRANCH 42 58 ENDBRANCH 38 42 ENDBRANCH 37 40 BRANCH 37 62 ATOM 62 C LIG 1 0.909 -2.457 1.446 0.00 0.00 -0.005 C ATOM 63 C LIG 1 1.552 -2.380 2.836 0.00 0.00 +0.008 C ATOM 64 C LIG 1 0.948 -3.901 0.939 0.00 0.00 +0.008 C ENDBRANCH 37 62 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 25