REMARK Name = BDB012234 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.641 2.006 0.452 0.00 0.00 -0.276 OA ATOM 2 C LIG 1 -1.991 1.340 1.421 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -1.145 0.505 2.118 0.00 0.00 -0.312 N ATOM 4 H LIG 1 -1.476 0.098 2.982 0.00 0.00 +0.149 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.284 0.437 1.829 0.00 0.00 +0.073 C ATOM 6 C LIG 1 0.860 -0.913 2.288 0.00 0.00 +0.023 C ATOM 7 C LIG 1 2.282 -0.827 2.854 0.00 0.00 +0.014 C ATOM 8 C LIG 1 3.166 0.212 2.155 0.00 0.00 +0.075 C ATOM 9 C LIG 1 2.517 1.608 2.138 0.00 0.00 +0.014 C ATOM 10 C LIG 1 1.024 1.612 2.475 0.00 0.00 +0.023 C BRANCH 8 11 ATOM 11 C LIG 1 3.528 -0.242 0.776 0.00 0.00 +0.199 A ATOM 12 O LIG 1 4.828 -0.619 0.578 0.00 0.00 -0.439 OA ATOM 13 C LIG 1 4.881 -0.988 -0.742 0.00 0.00 +0.155 A ATOM 14 C LIG 1 3.614 -0.814 -1.257 0.00 0.00 +0.161 A ATOM 15 N LIG 1 2.763 -0.344 -0.289 0.00 0.00 -0.221 NA BRANCH 13 16 ATOM 16 C LIG 1 6.164 -1.445 -1.259 0.00 0.00 +0.019 A ATOM 17 C LIG 1 7.304 -1.490 -0.443 0.00 0.00 +0.011 A ATOM 18 C LIG 1 8.532 -1.930 -0.946 0.00 0.00 +0.001 A ATOM 19 C LIG 1 8.637 -2.333 -2.275 0.00 0.00 +0.000 A ATOM 20 C LIG 1 7.516 -2.295 -3.100 0.00 0.00 +0.001 A ATOM 21 C LIG 1 6.288 -1.855 -2.595 0.00 0.00 +0.011 A ENDBRANCH 13 16 ENDBRANCH 8 11 ENDBRANCH 3 5 BRANCH 2 22 ATOM 22 C LIG 1 -3.427 1.284 1.911 0.00 0.00 +0.096 C BRANCH 22 23 ATOM 23 C LIG 1 -4.265 2.525 1.594 0.00 0.00 +0.017 C BRANCH 23 24 ATOM 24 C LIG 1 -4.409 2.928 0.124 0.00 0.00 +0.075 C BRANCH 24 25 ATOM 25 C LIG 1 -4.730 1.766 -0.783 0.00 0.00 +0.110 A ATOM 26 N LIG 1 -3.658 1.175 -1.399 0.00 0.00 -0.310 N ATOM 27 H LIG 1 -2.713 1.496 -1.196 0.00 0.00 +0.170 HD ATOM 28 C LIG 1 -3.771 0.086 -2.224 0.00 0.00 +0.259 A ATOM 29 O LIG 1 -2.804 -0.463 -2.736 0.00 0.00 -0.267 OA ATOM 30 C LIG 1 -5.146 -0.395 -2.449 0.00 0.00 +0.065 A ATOM 31 C LIG 1 -6.179 0.272 -1.784 0.00 0.00 +0.078 A ATOM 32 C LIG 1 -7.490 -0.169 -1.978 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -7.759 -1.254 -2.820 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -6.716 -1.909 -3.476 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -5.402 -1.481 -3.292 0.00 0.00 +0.015 A ATOM 36 N LIG 1 -5.950 1.363 -0.929 0.00 0.00 -0.234 NA ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 2 22 TORSDOF 7