REMARK Name = BDB060879 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.515 -1.949 1.974 0.00 0.00 +0.187 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.312 -3.354 1.385 0.00 0.00 +0.239 C ATOM 3 N LIG 1 0.974 -3.770 1.119 0.00 0.00 -0.288 N ATOM 4 C LIG 1 2.208 -2.993 1.254 0.00 0.00 +0.162 C ATOM 5 C LIG 1 3.311 -4.050 1.183 0.00 0.00 +0.033 C ATOM 6 C LIG 1 2.716 -5.103 0.252 0.00 0.00 +0.021 C ATOM 7 C LIG 1 1.240 -5.108 0.625 0.00 0.00 +0.109 C ATOM 8 O LIG 1 -1.288 -4.084 1.178 0.00 0.00 -0.273 OA BRANCH 4 9 ATOM 9 C LIG 1 2.371 -1.954 0.122 0.00 0.00 +0.234 C ATOM 10 N LIG 1 3.387 -1.052 0.335 0.00 0.00 -0.303 N ATOM 11 H LIG 1 3.915 -1.056 1.204 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 1.657 -1.921 -0.877 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 3.640 0.067 -0.568 0.00 0.00 +0.156 C ATOM 14 C LIG 1 2.626 1.184 -0.341 0.00 0.00 +0.038 C BRANCH 13 15 ATOM 15 C LIG 1 5.062 0.582 -0.266 0.00 0.00 +0.236 C ATOM 16 N LIG 1 5.713 1.308 -1.237 0.00 0.00 -0.288 N ATOM 17 C LIG 1 7.091 1.787 -1.049 0.00 0.00 +0.162 C ATOM 18 C LIG 1 7.617 1.971 -2.475 0.00 0.00 +0.033 C ATOM 19 C LIG 1 6.361 2.327 -3.261 0.00 0.00 +0.021 C ATOM 20 C LIG 1 5.305 1.434 -2.630 0.00 0.00 +0.109 C ATOM 21 O LIG 1 5.569 0.398 0.847 0.00 0.00 -0.274 OA BRANCH 17 22 ATOM 22 C LIG 1 7.144 3.096 -0.230 0.00 0.00 +0.231 C ATOM 23 O LIG 1 7.751 4.106 -0.576 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 6.544 3.044 0.997 0.00 0.00 -0.328 N ATOM 25 H LIG 1 6.607 3.848 1.604 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 6.160 2.173 1.359 0.00 0.00 +0.145 HD ENDBRANCH 17 22 ENDBRANCH 13 15 ENDBRANCH 10 13 ENDBRANCH 4 9 ENDBRANCH 1 2 BRANCH 1 28 ATOM 27 C LIG 1 -2.094 -0.089 1.481 0.00 0.00 +0.234 C ATOM 28 N LIG 1 -1.733 -1.407 1.356 0.00 0.00 -0.300 N ATOM 29 H LIG 1 -2.403 -2.092 1.013 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 -1.392 0.726 2.085 0.00 0.00 -0.274 OA BRANCH 27 31 ATOM 31 C LIG 1 -3.399 0.298 0.764 0.00 0.00 +0.163 C BRANCH 31 34 ATOM 32 C LIG 1 -5.011 2.738 3.165 0.00 0.00 +0.109 C ATOM 33 C LIG 1 -4.736 1.422 2.490 0.00 0.00 +0.211 C ATOM 34 N LIG 1 -3.907 1.517 1.395 0.00 0.00 -0.304 N ATOM 35 H LIG 1 -3.280 2.312 1.382 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 -5.199 0.364 2.899 0.00 0.00 -0.276 OA ENDBRANCH 31 34 BRANCH 31 37 ATOM 37 C LIG 1 -3.101 0.494 -0.730 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 -4.349 0.701 -1.555 0.00 0.00 -0.045 A ATOM 39 C LIG 1 -4.729 1.985 -1.968 0.00 0.00 +0.007 A ATOM 40 C LIG 1 -5.896 2.179 -2.712 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -6.696 1.092 -3.048 0.00 0.00 +0.132 A ATOM 42 C LIG 1 -6.322 -0.190 -2.646 0.00 0.00 +0.046 A ATOM 43 C LIG 1 -5.157 -0.387 -1.903 0.00 0.00 +0.007 A BRANCH 41 44 ATOM 44 O LIG 1 -7.857 1.174 -3.760 0.00 0.00 -0.404 OA BRANCH 44 45 ATOM 45 P LIG 1 -8.554 2.502 -4.310 0.00 0.00 +0.528 P ATOM 46 O LIG 1 -9.842 2.298 -5.036 0.00 0.00 -0.216 OA BRANCH 45 47 ATOM 47 O LIG 1 -8.730 3.501 -3.075 0.00 0.00 -0.293 OA ATOM 48 H LIG 1 -9.593 3.365 -2.644 0.00 0.00 +0.223 HD ENDBRANCH 45 47 BRANCH 45 49 ATOM 49 O LIG 1 -7.484 3.243 -5.239 0.00 0.00 -0.293 OA ATOM 50 H LIG 1 -7.694 3.092 -6.178 0.00 0.00 +0.223 HD ENDBRANCH 45 49 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 31 37 ENDBRANCH 27 31 ENDBRANCH 1 28 BRANCH 1 51 ATOM 51 C LIG 1 -0.623 -1.938 3.520 0.00 0.00 +0.141 C ATOM 52 C LIG 1 0.055 -3.087 4.254 0.00 0.00 +0.040 C BRANCH 51 53 ATOM 53 O LIG 1 -0.034 -0.725 4.019 0.00 0.00 -0.390 OA ATOM 54 H LIG 1 -0.487 0.011 3.550 0.00 0.00 +0.210 HD ENDBRANCH 51 53 ENDBRANCH 1 51 TORSDOF 16