REMARK Name = BDB044520 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.048 -2.052 1.846 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.278 -0.942 0.915 0.00 0.00 -0.310 N ATOM 3 H LIG 1 0.551 -0.435 0.587 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.417 -0.398 0.412 0.00 0.00 +0.213 C ATOM 5 O LIG 1 -1.331 0.565 -0.351 0.00 0.00 -0.276 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.768 -0.983 0.759 0.00 0.00 +0.097 C BRANCH 6 7 ATOM 7 C LIG 1 -3.340 -1.721 -0.451 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.591 -2.526 -0.106 0.00 0.00 +0.104 C BRANCH 8 9 ATOM 9 N LIG 1 -5.720 -1.694 0.253 0.00 0.00 -0.314 N ATOM 10 H LIG 1 -5.761 -1.323 1.196 0.00 0.00 +0.149 HD ATOM 11 C LIG 1 -6.531 -1.124 -0.709 0.00 0.00 +0.234 C ATOM 12 O LIG 1 -6.390 -1.325 -1.915 0.00 0.00 -0.274 OA BRANCH 11 13 ATOM 13 C LIG 1 -7.699 -0.293 -0.148 0.00 0.00 +0.163 C BRANCH 13 14 ATOM 14 N LIG 1 -8.116 0.634 -1.199 0.00 0.00 -0.304 N ATOM 15 H LIG 1 -8.228 0.224 -2.119 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 -7.771 1.968 -1.146 0.00 0.00 +0.214 C ATOM 17 O LIG 1 -7.246 2.484 -0.167 0.00 0.00 -0.276 OA BRANCH 16 18 ATOM 18 C LIG 1 -8.124 2.704 -2.430 0.00 0.00 +0.098 C BRANCH 18 19 ATOM 19 C LIG 1 -7.950 4.230 -2.426 0.00 0.00 -0.008 C ATOM 20 C LIG 1 -6.489 4.660 -2.281 0.00 0.00 +0.008 C ATOM 21 C LIG 1 -8.838 4.921 -1.390 0.00 0.00 +0.008 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 13 14 BRANCH 13 22 ATOM 22 C LIG 1 -8.828 -1.256 0.248 0.00 0.00 +0.067 C BRANCH 22 23 ATOM 23 C LIG 1 -9.978 -0.572 0.952 0.00 0.00 -0.045 A ATOM 24 C LIG 1 -11.180 -0.323 0.275 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -12.240 0.313 0.925 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -12.106 0.710 2.254 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -10.914 0.471 2.935 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -9.854 -0.167 2.288 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 13 22 ENDBRANCH 11 13 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 29 C LIG 1 1.148 -1.750 2.807 0.00 0.00 +0.143 C BRANCH 29 30 ATOM 30 O LIG 1 1.036 -2.603 3.965 0.00 0.00 -0.389 OA ATOM 31 H LIG 1 1.305 -3.505 3.713 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 2.579 -1.881 2.266 0.00 0.00 +0.129 C BRANCH 32 35 ATOM 33 N LIG 1 4.363 -0.608 1.259 0.00 0.00 -0.304 N ATOM 34 H LIG 1 4.990 -1.303 1.658 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 3.005 -0.734 1.383 0.00 0.00 +0.216 C ATOM 36 O LIG 1 2.215 0.003 0.804 0.00 0.00 -0.276 OA BRANCH 33 37 ATOM 37 C LIG 1 4.981 0.428 0.439 0.00 0.00 +0.156 C ATOM 38 C LIG 1 4.902 1.789 1.121 0.00 0.00 +0.038 C BRANCH 37 41 ATOM 39 N LIG 1 7.138 0.858 -0.650 0.00 0.00 -0.308 N ATOM 40 H LIG 1 6.643 1.573 -1.175 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 6.445 0.022 0.189 0.00 0.00 +0.233 C ATOM 42 O LIG 1 6.949 -0.973 0.710 0.00 0.00 -0.274 OA BRANCH 39 43 ATOM 43 C LIG 1 8.515 0.598 -1.082 0.00 0.00 +0.102 C BRANCH 43 44 ATOM 44 C LIG 1 9.213 1.960 -1.340 0.00 0.00 +0.145 C BRANCH 44 45 ATOM 45 O LIG 1 8.393 2.733 -2.232 0.00 0.00 -0.389 OA ATOM 46 H LIG 1 8.918 2.888 -3.041 0.00 0.00 +0.210 HD ENDBRANCH 44 45 BRANCH 44 47 ATOM 47 C LIG 1 9.376 2.747 -0.037 0.00 0.00 +0.153 C BRANCH 47 48 ATOM 48 C LIG 1 10.326 3.903 -0.215 0.00 0.00 +0.309 C ATOM 49 O LIG 1 11.179 3.988 -1.089 0.00 0.00 -0.251 OA BRANCH 48 51 ATOM 50 C LIG 1 10.990 5.950 0.711 0.00 0.00 +0.280 C ATOM 51 O LIG 1 10.127 4.816 0.777 0.00 0.00 -0.468 OA ENDBRANCH 48 51 ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 43 44 BRANCH 43 52 ATOM 52 C LIG 1 8.478 -0.303 -2.341 0.00 0.00 +0.028 C BRANCH 52 53 ATOM 53 C LIG 1 9.631 -1.317 -2.500 0.00 0.00 -0.015 C ATOM 54 C LIG 1 11.007 -0.667 -2.593 0.00 0.00 +0.007 C ATOM 55 C LIG 1 9.621 -2.384 -1.403 0.00 0.00 +0.007 C ENDBRANCH 52 53 ENDBRANCH 43 52 ENDBRANCH 39 43 ENDBRANCH 37 41 ENDBRANCH 33 37 ENDBRANCH 32 35 ENDBRANCH 29 32 ENDBRANCH 1 29 BRANCH 1 56 ATOM 56 C LIG 1 0.089 -3.396 1.089 0.00 0.00 +0.028 C BRANCH 56 57 ATOM 57 C LIG 1 -1.112 -4.353 1.260 0.00 0.00 -0.015 C ATOM 58 C LIG 1 -0.986 -5.529 0.287 0.00 0.00 +0.007 C ATOM 59 C LIG 1 -1.227 -4.885 2.692 0.00 0.00 +0.007 C ENDBRANCH 56 57 ENDBRANCH 1 56 TORSDOF 27