REMARK Name = BDB028893 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.936 1.609 1.451 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.254 0.335 1.828 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.358 -0.067 1.107 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.868 -1.406 1.339 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -3.114 -2.128 2.272 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.014 -1.577 2.916 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -3.529 -3.481 2.573 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -4.869 -1.854 0.783 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.723 1.006 0.242 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -1.553 -0.377 2.737 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.826 2.033 0.492 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.787 1.113 -0.745 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -6.067 0.630 -0.453 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -7.087 0.670 -1.415 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -6.846 1.270 -2.660 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -5.571 1.768 -2.948 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -5.210 2.498 -4.472 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -4.546 1.681 -2.001 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -8.415 0.075 -1.124 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -9.401 0.412 -1.772 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -8.489 -0.895 -0.164 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -9.371 -1.385 -0.093 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -7.665 -1.398 0.146 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.827 1.375 -3.615 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -8.683 1.098 -3.218 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -0.803 2.375 1.949 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.568 1.208 0.269 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.321 1.078 -0.206 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.559 1.880 1.479 0.00 0.00 +0.237 C ATOM 30 O LIG 1 1.564 2.168 2.129 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 4.015 0.042 -0.638 0.00 0.00 +0.123 A ATOM 32 N LIG 1 3.783 -0.532 -1.837 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 2.517 -0.527 -2.316 0.00 0.00 +0.134 A ATOM 34 C LIG 1 1.443 0.033 -1.650 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -0.129 -0.023 -2.362 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 1.672 0.634 -0.410 0.00 0.00 +0.057 A ATOM 37 C LIG 1 2.973 0.623 0.096 0.00 0.00 +0.068 A BRANCH 31 42 ATOM 38 C LIG 1 8.070 -0.870 1.159 0.00 0.00 +0.040 C ATOM 39 C LIG 1 7.741 -0.577 -0.306 0.00 0.00 +0.135 C ATOM 40 C LIG 1 6.274 -0.908 -0.732 0.00 0.00 +0.100 C ATOM 41 C LIG 1 5.916 -2.356 -0.376 0.00 0.00 +0.030 C ATOM 42 N LIG 1 5.313 0.037 -0.098 0.00 0.00 -0.308 N ATOM 43 C LIG 1 5.848 1.405 0.106 0.00 0.00 +0.135 C ATOM 44 C LIG 1 7.042 1.671 -0.817 0.00 0.00 +0.179 C ATOM 45 O LIG 1 8.139 0.783 -0.579 0.00 0.00 -0.373 OA ENDBRANCH 31 42 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7