REMARK Name = BDB043920 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.183 0.663 -0.601 0.00 0.00 +0.106 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.795 0.056 0.324 0.00 0.00 -0.309 N ATOM 3 H LIG 1 0.450 -0.180 1.250 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 2.143 0.354 0.220 0.00 0.00 +0.217 C ATOM 5 O LIG 1 2.612 0.999 -0.714 0.00 0.00 -0.275 OA BRANCH 4 6 ATOM 6 C LIG 1 2.965 -0.187 1.390 0.00 0.00 +0.122 C BRANCH 6 7 ATOM 7 C LIG 1 4.440 -0.010 1.165 0.00 0.00 -0.020 C ATOM 8 C LIG 1 5.325 -1.021 1.116 0.00 0.00 -0.008 C BRANCH 8 9 ATOM 9 C LIG 1 6.815 -0.905 0.889 0.00 0.00 +0.103 C BRANCH 9 10 ATOM 10 N LIG 1 6.993 -0.884 -0.548 0.00 0.00 -0.275 N ATOM 11 H LIG 1 6.335 -0.384 -1.131 0.00 0.00 +0.153 HD ATOM 12 C LIG 1 8.171 -1.228 -1.136 0.00 0.00 +0.401 C ATOM 13 O LIG 1 9.123 -1.718 -0.551 0.00 0.00 -0.226 OA BRANCH 12 14 ATOM 14 O LIG 1 8.111 -0.920 -2.450 0.00 0.00 -0.445 OA BRANCH 14 15 ATOM 15 C LIG 1 9.251 -1.155 -3.316 0.00 0.00 +0.107 C ATOM 16 C LIG 1 10.459 -0.314 -2.886 0.00 0.00 +0.055 C ATOM 17 C LIG 1 9.590 -2.647 -3.400 0.00 0.00 +0.055 C ATOM 18 C LIG 1 8.793 -0.677 -4.703 0.00 0.00 +0.055 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 9 10 BRANCH 9 19 ATOM 19 C LIG 1 7.518 0.303 1.556 0.00 0.00 +0.061 C BRANCH 19 20 ATOM 20 C LIG 1 7.539 0.237 3.066 0.00 0.00 -0.045 A ATOM 21 C LIG 1 8.392 -0.664 3.720 0.00 0.00 +0.004 A ATOM 22 C LIG 1 8.415 -0.733 5.113 0.00 0.00 +0.000 A ATOM 23 C LIG 1 7.588 0.098 5.867 0.00 0.00 +0.000 A ATOM 24 C LIG 1 6.739 0.999 5.227 0.00 0.00 +0.000 A ATOM 25 C LIG 1 6.715 1.069 3.833 0.00 0.00 +0.004 A ENDBRANCH 19 20 ENDBRANCH 9 19 ENDBRANCH 8 9 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 26 ATOM 26 C LIG 1 -0.502 2.123 -0.192 0.00 0.00 +0.060 C BRANCH 26 27 ATOM 27 C LIG 1 -1.082 2.284 1.196 0.00 0.00 -0.046 A ATOM 28 C LIG 1 -2.463 2.193 1.417 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -2.984 2.319 2.706 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -2.133 2.546 3.786 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -0.760 2.653 3.577 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -0.237 2.525 2.290 0.00 0.00 +0.004 A ENDBRANCH 26 27 ENDBRANCH 1 26 BRANCH 1 33 ATOM 33 C LIG 1 -1.414 -0.275 -0.726 0.00 0.00 +0.144 C BRANCH 33 34 ATOM 34 O LIG 1 -0.938 -1.593 -1.071 0.00 0.00 -0.389 OA ATOM 35 H LIG 1 -0.102 -1.719 -0.585 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 -2.387 0.146 -1.829 0.00 0.00 +0.129 C BRANCH 36 39 ATOM 37 N LIG 1 -4.666 -0.058 -2.587 0.00 0.00 -0.304 N ATOM 38 H LIG 1 -4.295 0.354 -3.434 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 -3.821 -0.231 -1.513 0.00 0.00 +0.216 C ATOM 40 O LIG 1 -4.216 -0.565 -0.400 0.00 0.00 -0.276 OA BRANCH 37 41 ATOM 41 C LIG 1 -6.119 -0.278 -2.549 0.00 0.00 +0.159 C BRANCH 41 42 ATOM 42 C LIG 1 -6.790 0.877 -1.770 0.00 0.00 +0.234 C ATOM 43 N LIG 1 -6.526 0.909 -0.422 0.00 0.00 -0.310 N ATOM 44 H LIG 1 -5.882 0.215 -0.042 0.00 0.00 +0.149 HD ATOM 45 O LIG 1 -7.486 1.720 -2.338 0.00 0.00 -0.274 OA BRANCH 43 46 ATOM 46 C LIG 1 -7.149 1.843 0.480 0.00 0.00 +0.139 C BRANCH 46 47 ATOM 47 C LIG 1 -8.373 1.236 1.114 0.00 0.00 -0.030 A ATOM 48 C LIG 1 -8.263 0.404 2.238 0.00 0.00 +0.005 A ATOM 49 C LIG 1 -9.400 -0.183 2.798 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -10.654 0.049 2.235 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -10.774 0.861 1.109 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -9.639 1.449 0.549 0.00 0.00 +0.005 A ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 41 42 BRANCH 41 53 ATOM 53 C LIG 1 -6.492 -1.689 -2.058 0.00 0.00 +0.034 C BRANCH 53 55 ATOM 54 C LIG 1 -7.967 -2.374 -4.035 0.00 0.00 +0.007 C ATOM 55 C LIG 1 -7.859 -2.245 -2.515 0.00 0.00 -0.015 C ATOM 56 C LIG 1 -9.044 -1.461 -1.958 0.00 0.00 +0.007 C ENDBRANCH 53 55 ENDBRANCH 41 53 ENDBRANCH 37 41 ENDBRANCH 36 39 ENDBRANCH 33 36 ENDBRANCH 1 33 TORSDOF 21