REMARK Name = BDB004922 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.612 1.466 2.566 0.00 0.00 +0.034 A ATOM 2 C LIG 1 -1.142 0.227 2.950 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -2.205 0.135 3.859 0.00 0.00 -0.029 A ATOM 4 C LIG 1 -2.752 1.315 4.373 0.00 0.00 +0.005 A ATOM 5 C LIG 1 -2.226 2.553 4.001 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -1.156 2.627 3.105 0.00 0.00 +0.023 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 1.120 2.515 1.085 0.00 0.00 +0.250 C ATOM 8 N LIG 1 0.454 1.441 1.645 0.00 0.00 -0.281 N ATOM 9 H LIG 1 0.710 0.520 1.318 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 0.880 3.704 1.254 0.00 0.00 -0.270 OA BRANCH 7 14 ATOM 11 C LIG 1 4.156 1.546 -1.760 0.00 0.00 +0.121 A ATOM 12 N LIG 1 3.388 2.653 -1.901 0.00 0.00 -0.240 NA ATOM 13 C LIG 1 2.455 2.938 -0.955 0.00 0.00 +0.126 A ATOM 14 C LIG 1 2.211 2.143 0.150 0.00 0.00 +0.055 A ATOM 15 C LIG 1 3.015 1.021 0.321 0.00 0.00 +0.018 A ATOM 16 C LIG 1 3.988 0.726 -0.639 0.00 0.00 +0.044 A BRANCH 11 17 ATOM 17 N LIG 1 5.064 1.248 -2.763 0.00 0.00 -0.316 N ATOM 18 C LIG 1 6.138 0.293 -2.547 0.00 0.00 +0.130 C BRANCH 17 19 ATOM 19 C LIG 1 5.238 2.231 -3.841 0.00 0.00 +0.134 C BRANCH 19 20 ATOM 20 C LIG 1 6.105 3.428 -3.414 0.00 0.00 +0.178 C BRANCH 20 22 ATOM 21 C LIG 1 5.436 5.226 -4.814 0.00 0.00 +0.194 C ATOM 22 O LIG 1 6.440 4.254 -4.536 0.00 0.00 -0.381 OA ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 7 14 ENDBRANCH 1 8 BRANCH 3 23 ATOM 23 C LIG 1 -2.755 -1.216 4.260 0.00 0.00 +0.138 C BRANCH 23 24 ATOM 24 N LIG 1 -3.860 -1.622 3.399 0.00 0.00 -0.324 N ATOM 25 H LIG 1 -4.401 -0.820 3.087 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 -3.569 -2.433 2.283 0.00 0.00 +0.130 A ATOM 27 C LIG 1 -4.638 -2.930 1.501 0.00 0.00 +0.041 A ATOM 28 C LIG 1 -4.286 -3.717 0.390 0.00 0.00 +0.088 A ATOM 29 C LIG 1 -5.332 -4.248 -0.386 0.00 0.00 +0.063 A ATOM 30 C LIG 1 -6.687 -4.023 -0.076 0.00 0.00 +0.015 A ATOM 31 C LIG 1 -7.027 -3.240 1.017 0.00 0.00 +0.002 A ATOM 32 N LIG 1 -2.990 -3.963 0.092 0.00 0.00 -0.235 NA ATOM 33 C LIG 1 -2.061 -3.488 0.933 0.00 0.00 +0.223 A ATOM 34 C LIG 1 -6.011 -2.702 1.800 0.00 0.00 +0.013 A ATOM 35 N LIG 1 -2.286 -2.739 2.013 0.00 0.00 -0.220 NA BRANCH 29 36 ATOM 36 C LIG 1 -5.061 -5.120 -1.555 0.00 0.00 +0.244 C ATOM 37 O LIG 1 -5.734 -6.129 -1.772 0.00 0.00 -0.270 OA ATOM 38 N LIG 1 -4.043 -4.741 -2.395 0.00 0.00 -0.325 N ATOM 39 H LIG 1 -3.784 -5.374 -3.141 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 -3.417 -3.980 -2.152 0.00 0.00 +0.145 HD ENDBRANCH 29 36 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 10