REMARK Name = BDB059211 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.845 0.921 -0.258 0.00 0.00 +0.038 A ATOM 2 C LIG 1 5.399 -0.330 0.182 0.00 0.00 +0.047 A ATOM 3 C LIG 1 4.030 -0.633 0.224 0.00 0.00 +0.044 A ATOM 4 N LIG 1 3.681 -1.903 0.727 0.00 0.00 -0.285 N ATOM 5 H LIG 1 4.304 -2.674 0.514 0.00 0.00 +0.155 HD ATOM 6 C LIG 1 2.667 -2.272 1.578 0.00 0.00 +0.218 C ATOM 7 C LIG 1 2.063 -1.235 2.520 0.00 0.00 +0.100 C ATOM 8 C LIG 1 0.570 -1.313 2.884 0.00 0.00 +0.036 C ATOM 9 C LIG 1 -0.221 -2.518 2.474 0.00 0.00 -0.031 C ATOM 10 C LIG 1 -1.319 -2.649 1.710 0.00 0.00 -0.029 C ATOM 11 C LIG 1 -2.178 -1.701 0.901 0.00 0.00 +0.057 C ATOM 12 C LIG 1 -1.706 -0.275 0.524 0.00 0.00 +0.146 C ATOM 13 C LIG 1 -0.372 -0.246 -0.163 0.00 0.00 +0.129 A ATOM 14 N LIG 1 -0.067 -1.063 -1.226 0.00 0.00 -0.346 N ATOM 15 H LIG 1 -0.736 -1.657 -1.707 0.00 0.00 +0.167 HD ATOM 16 C LIG 1 1.277 -0.976 -1.442 0.00 0.00 +0.112 A ATOM 17 C LIG 1 1.720 -0.053 -0.522 0.00 0.00 +0.091 A ATOM 18 N LIG 1 0.678 0.473 0.190 0.00 0.00 -0.231 NA ATOM 19 O LIG 1 2.440 -3.478 1.704 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 3.103 0.291 -0.292 0.00 0.00 +0.023 A ATOM 21 C LIG 1 3.546 1.551 -0.713 0.00 0.00 +0.014 A ATOM 22 C LIG 1 4.906 1.866 -0.684 0.00 0.00 +0.024 A ENDROOT BRANCH 12 23 ATOM 23 N LIG 1 -2.690 0.482 -0.279 0.00 0.00 -0.291 N ATOM 24 C LIG 1 -3.115 0.024 -1.522 0.00 0.00 +0.217 C ATOM 25 O LIG 1 -2.784 -1.058 -2.004 0.00 0.00 -0.276 OA ATOM 26 C LIG 1 -3.969 1.002 -2.305 0.00 0.00 +0.104 C ATOM 27 C LIG 1 -4.962 1.782 -1.433 0.00 0.00 +0.029 C ATOM 28 C LIG 1 -4.359 2.255 -0.096 0.00 0.00 +0.027 C ATOM 29 C LIG 1 -2.887 1.889 0.034 0.00 0.00 +0.109 C BRANCH 27 30 ATOM 30 C LIG 1 -6.267 1.023 -1.229 0.00 0.00 -0.042 A ATOM 31 C LIG 1 -6.315 -0.193 -0.528 0.00 0.00 +0.024 A ATOM 32 C LIG 1 -7.526 -0.866 -0.360 0.00 0.00 +0.041 A ATOM 33 CL LIG 1 -7.562 -2.352 0.508 0.00 0.00 -0.084 Cl ATOM 34 C LIG 1 -8.705 -0.343 -0.884 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -8.673 0.863 -1.582 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -7.463 1.540 -1.753 0.00 0.00 +0.004 A ENDBRANCH 27 30 ENDBRANCH 12 23 BRANCH 1 38 ATOM 37 C LIG 1 8.299 0.563 0.031 0.00 0.00 +0.404 C ATOM 38 N LIG 1 7.196 1.302 -0.289 0.00 0.00 -0.251 N ATOM 39 H LIG 1 7.420 2.240 -0.594 0.00 0.00 +0.158 HD ATOM 40 O LIG 1 8.344 -0.601 0.399 0.00 0.00 -0.226 OA BRANCH 37 42 ATOM 41 C LIG 1 10.632 0.706 0.168 0.00 0.00 +0.282 C ATOM 42 O LIG 1 9.394 1.352 -0.135 0.00 0.00 -0.453 OA ENDBRANCH 37 42 ENDBRANCH 1 38 TORSDOF 4