REMARK Name = BDB020265 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.620 -2.421 0.396 0.00 0.00 +0.408 C ATOM 2 N LIG 1 2.435 -1.954 -0.148 0.00 0.00 -0.263 N ATOM 3 C LIG 1 2.361 -1.090 -1.333 0.00 0.00 +0.143 C ATOM 4 C LIG 1 1.240 -0.028 -1.226 0.00 0.00 +0.179 C ATOM 5 N LIG 1 -0.034 -0.579 -0.680 0.00 0.00 -0.286 N ATOM 6 C LIG 1 -0.955 0.318 -0.141 0.00 0.00 +0.233 C ATOM 7 O LIG 1 -0.714 1.529 -0.146 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 -0.038 -2.027 -0.438 0.00 0.00 +0.127 C ATOM 9 C LIG 1 1.175 -2.435 0.409 0.00 0.00 +0.130 C ATOM 10 O LIG 1 3.653 -3.160 1.376 0.00 0.00 -0.226 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 1.014 0.593 -2.625 0.00 0.00 +0.235 C ATOM 12 N LIG 1 0.307 1.772 -2.623 0.00 0.00 -0.309 N ATOM 13 H LIG 1 -0.163 2.041 -1.755 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 1.426 0.080 -3.663 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 -0.095 2.407 -3.854 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 -0.890 3.631 -3.531 0.00 0.00 +0.007 A ATOM 17 S LIG 1 -2.568 3.688 -3.872 0.00 0.00 -0.100 S ATOM 18 C LIG 1 -2.711 5.271 -3.244 0.00 0.00 +0.045 A ATOM 19 C LIG 1 -1.504 5.757 -2.792 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -0.453 4.812 -2.960 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 O LIG 1 4.732 -1.995 -0.316 0.00 0.00 -0.409 OA BRANCH 21 26 ATOM 22 C LIG 1 9.509 -1.235 3.526 0.00 0.00 +0.066 C ATOM 23 C LIG 1 8.204 -0.982 2.825 0.00 0.00 +0.049 A ATOM 24 C LIG 1 7.704 -1.860 1.848 0.00 0.00 +0.025 A ATOM 25 C LIG 1 6.473 -1.492 1.283 0.00 0.00 +0.117 A ATOM 26 C LIG 1 5.942 -2.342 0.306 0.00 0.00 +0.159 A ATOM 27 C LIG 1 6.582 -3.503 -0.138 0.00 0.00 +0.048 A ATOM 28 C LIG 1 7.794 -3.861 0.432 0.00 0.00 +0.004 A ATOM 29 N LIG 1 5.821 -0.370 1.645 0.00 0.00 -0.232 NA ATOM 30 C LIG 1 6.393 0.388 2.586 0.00 0.00 +0.222 A ATOM 31 C LIG 1 8.354 -3.048 1.417 0.00 0.00 +0.012 A ATOM 32 N LIG 1 7.557 0.143 3.199 0.00 0.00 -0.240 NA ENDBRANCH 21 26 ENDBRANCH 1 21 BRANCH 6 33 ATOM 33 C LIG 1 -2.321 -0.225 0.367 0.00 0.00 +0.141 C BRANCH 33 34 ATOM 34 N LIG 1 -3.105 -0.768 -0.779 0.00 0.00 -0.303 NA ATOM 35 H LIG 1 -2.550 -1.499 -1.221 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 -3.486 0.224 -1.803 0.00 0.00 +0.054 C ATOM 37 C LIG 1 -3.157 -0.314 -3.210 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -4.027 -1.505 -3.619 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -5.513 -1.186 -3.492 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -5.867 -0.663 -2.105 0.00 0.00 +0.002 C ATOM 41 C LIG 1 -4.991 0.530 -1.712 0.00 0.00 +0.019 C ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 42 ATOM 42 C LIG 1 -3.121 0.819 1.176 0.00 0.00 +0.031 C BRANCH 42 43 ATOM 43 C LIG 1 -2.459 1.284 2.501 0.00 0.00 -0.009 C ATOM 44 C LIG 1 -2.134 0.146 3.478 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -3.384 -0.549 4.018 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -4.540 0.414 4.306 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -4.071 1.854 4.446 0.00 0.00 +0.000 C ATOM 48 C LIG 1 -3.344 2.351 3.193 0.00 0.00 +0.003 C ENDBRANCH 42 43 ENDBRANCH 33 42 ENDBRANCH 6 33 TORSDOF 10