REMARK Name = BDB029037 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.185 -3.157 0.415 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -3.274 -2.842 -0.409 0.00 0.00 -0.284 N ATOM 3 C LIG 1 -3.889 -3.840 -1.266 0.00 0.00 +0.155 C ATOM 4 C LIG 1 -3.808 -1.546 -0.497 0.00 0.00 +0.265 A ATOM 5 O LIG 1 -4.792 -1.255 -1.170 0.00 0.00 -0.267 OA ATOM 6 C LIG 1 -3.085 -0.575 0.291 0.00 0.00 +0.091 A ATOM 7 C LIG 1 -3.233 0.822 0.517 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -2.232 1.182 1.405 0.00 0.00 +0.097 A ATOM 9 N LIG 1 -1.501 0.059 1.710 0.00 0.00 -0.322 N ATOM 10 C LIG 1 -2.010 -1.013 1.028 0.00 0.00 +0.151 A ATOM 11 N LIG 1 -1.517 -2.269 1.114 0.00 0.00 -0.198 NA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -4.188 1.778 -0.017 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -4.864 2.658 0.837 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.777 3.592 0.324 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -6.041 3.626 -1.052 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -5.355 2.756 -1.906 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -5.625 2.776 -3.613 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -4.432 1.840 -1.393 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -6.421 4.514 1.293 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -6.585 4.214 2.467 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -6.796 5.745 0.820 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -6.308 6.140 0.022 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -7.061 6.406 1.542 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -6.973 4.478 -1.591 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -7.585 4.761 -0.885 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 7 12 BRANCH 1 27 ATOM 26 C LIG 1 -2.526 -5.401 1.303 0.00 0.00 +0.128 C ATOM 27 N LIG 1 -1.749 -4.458 0.511 0.00 0.00 -0.318 N ATOM 28 H LIG 1 -0.804 -4.438 0.894 0.00 0.00 +0.149 HD ENDBRANCH 1 27 BRANCH 9 29 ATOM 29 C LIG 1 -0.393 0.008 2.643 0.00 0.00 +0.219 C BRANCH 29 30 ATOM 30 C LIG 1 0.944 0.102 1.937 0.00 0.00 +0.237 C ATOM 31 N LIG 1 1.312 -1.068 1.294 0.00 0.00 -0.283 N ATOM 32 H LIG 1 0.619 -1.820 1.287 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 1.611 1.132 2.000 0.00 0.00 -0.274 OA BRANCH 31 34 ATOM 34 C LIG 1 2.509 -1.333 0.578 0.00 0.00 +0.057 A ATOM 35 C LIG 1 2.716 -2.613 0.064 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 1.595 -3.900 0.302 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 3.882 -2.852 -0.633 0.00 0.00 +0.134 A ATOM 38 N LIG 1 4.840 -1.921 -0.846 0.00 0.00 -0.239 NA ATOM 39 C LIG 1 4.666 -0.674 -0.355 0.00 0.00 +0.123 A ATOM 40 C LIG 1 3.501 -0.368 0.357 0.00 0.00 +0.068 A BRANCH 39 41 ATOM 41 N LIG 1 5.651 0.267 -0.614 0.00 0.00 -0.308 N ATOM 42 C LIG 1 6.968 -0.226 -1.077 0.00 0.00 +0.097 C ATOM 43 C LIG 1 7.040 -0.159 -2.603 0.00 0.00 +0.030 C ATOM 44 C LIG 1 8.101 0.593 -0.415 0.00 0.00 +0.182 C ATOM 45 O LIG 1 8.027 2.006 -0.636 0.00 0.00 -0.376 OA ATOM 46 C LIG 1 6.687 2.514 -0.648 0.00 0.00 +0.179 C ATOM 47 C LIG 1 5.638 1.599 0.005 0.00 0.00 +0.135 C ENDBRANCH 39 41 ENDBRANCH 31 34 ENDBRANCH 29 30 ENDBRANCH 9 29 TORSDOF 8