REMARK Name = BDB039029 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.789 -0.286 -0.010 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.721 0.592 -0.022 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.414 0.063 0.353 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.253 0.969 0.029 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.440 2.253 -0.532 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.340 3.063 -0.847 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.030 2.648 -0.592 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.855 1.385 -0.012 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.262 0.661 0.375 0.00 0.00 -0.324 N ATOM 10 C LIG 1 0.178 -0.550 0.882 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.496 -0.612 0.849 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.835 2.730 -0.852 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.930 0.560 0.295 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.881 2.040 0.020 0.00 0.00 +0.116 C ATOM 15 O LIG 1 6.682 -1.496 0.152 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -0.684 -1.662 1.424 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -0.547 -1.758 2.960 0.00 0.00 +0.011 C ATOM 18 C LIG 1 0.425 -2.853 3.389 0.00 0.00 +0.001 C ATOM 19 C LIG 1 -0.016 -4.231 2.893 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -0.768 -4.191 1.560 0.00 0.00 +0.001 C ATOM 21 C LIG 1 -0.355 -2.993 0.713 0.00 0.00 +0.011 C ENDBRANCH 10 16 BRANCH 1 23 ATOM 22 C LIG 1 9.110 -0.537 -0.213 0.00 0.00 +0.282 C ATOM 23 O LIG 1 7.983 0.340 -0.204 0.00 0.00 -0.454 OA ENDBRANCH 1 23 BRANCH 9 24 ATOM 24 C LIG 1 -1.642 1.145 0.233 0.00 0.00 +0.086 C ATOM 25 C LIG 1 -2.377 1.228 1.573 0.00 0.00 +0.031 C BRANCH 24 26 ATOM 26 C LIG 1 -2.389 0.382 -0.883 0.00 0.00 +0.029 C BRANCH 26 27 ATOM 27 C LIG 1 -3.852 0.813 -1.134 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -4.513 -0.148 -2.163 0.00 0.00 +0.101 C ATOM 29 C LIG 1 -5.713 0.467 -2.901 0.00 0.00 +0.015 C ATOM 30 C LIG 1 -6.384 1.566 -2.089 0.00 0.00 +0.001 C ATOM 31 C LIG 1 -5.420 2.707 -1.772 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -3.962 2.262 -1.624 0.00 0.00 +0.004 C BRANCH 28 33 ATOM 33 C LIG 1 -4.953 -1.426 -1.476 0.00 0.00 +0.308 C ATOM 34 O LIG 1 -5.492 -1.521 -0.384 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -4.693 -2.525 -2.216 0.00 0.00 -0.480 OA ATOM 36 H LIG 1 -5.030 -3.270 -1.674 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 28 33 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 9 24 TORSDOF 7