REMARK Name = BDB025257 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.821 -0.510 -0.745 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.768 0.163 -0.097 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.180 1.373 0.639 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.539 2.510 -0.333 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.156 1.829 1.675 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.806 2.026 1.018 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.395 0.760 0.321 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.021 0.460 0.174 0.00 0.00 +0.095 A ATOM 9 N LIG 1 -0.065 1.200 0.567 0.00 0.00 -0.223 NA ATOM 10 C LIG 1 -1.139 0.495 0.237 0.00 0.00 +0.198 A ATOM 11 N LIG 1 -0.771 -0.676 -0.399 0.00 0.00 -0.317 N ATOM 12 C LIG 1 0.613 -0.727 -0.412 0.00 0.00 +0.070 A ATOM 13 C LIG 1 1.531 -1.680 -0.846 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.893 -1.369 -0.713 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.358 -0.150 -0.190 0.00 0.00 +0.045 A ATOM 16 O LIG 1 7.007 -0.308 -0.483 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.635 -1.718 -0.952 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -2.332 -2.550 0.136 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -3.119 -3.736 -0.453 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -3.782 -3.426 -1.802 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -3.934 -1.932 -2.059 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -2.580 -1.223 -2.066 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -2.217 -4.949 -0.608 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -1.007 -4.898 -0.766 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -2.894 -6.119 -0.590 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -3.858 -6.025 -0.470 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 10 27 ATOM 27 C LIG 1 -2.476 0.993 0.557 0.00 0.00 +0.284 C ATOM 28 N LIG 1 -2.412 2.224 1.179 0.00 0.00 -0.278 N ATOM 29 H LIG 1 -1.460 2.569 1.313 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -3.510 0.385 0.306 0.00 0.00 -0.267 OA BRANCH 28 31 ATOM 31 C LIG 1 -3.452 3.051 1.649 0.00 0.00 +0.052 A ATOM 32 C LIG 1 -3.113 4.272 2.262 0.00 0.00 +0.062 A ATOM 33 CL LIG 1 -1.459 4.755 2.441 0.00 0.00 -0.082 Cl ATOM 34 C LIG 1 -4.102 5.134 2.747 0.00 0.00 +0.022 A ATOM 35 C LIG 1 -5.445 4.786 2.625 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -5.795 3.581 2.020 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -4.805 2.718 1.534 0.00 0.00 +0.025 A ENDBRANCH 28 31 ENDBRANCH 10 27 BRANCH 1 39 ATOM 38 C LIG 1 6.521 -1.981 -2.437 0.00 0.00 +0.282 C ATOM 39 O LIG 1 5.443 -1.349 -1.748 0.00 0.00 -0.453 OA ENDBRANCH 1 39 TORSDOF 6