REMARK Name = BDB021726 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.910 0.001 0.588 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -0.162 1.103 0.142 0.00 0.00 +0.307 C ATOM 3 N LIG 1 1.201 0.890 0.164 0.00 0.00 -0.269 N ATOM 4 H LIG 1 1.478 -0.080 0.129 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -0.697 2.138 -0.241 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 9 ATOM 6 N LIG 1 -5.129 0.869 0.048 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 -4.220 1.755 0.784 0.00 0.00 +0.086 C ATOM 8 C LIG 1 -3.042 1.027 1.433 0.00 0.00 +0.038 C ATOM 9 C LIG 1 -2.381 0.032 0.467 0.00 0.00 +0.080 C ATOM 10 C LIG 1 -2.884 0.224 -0.970 0.00 0.00 +0.038 C ATOM 11 C LIG 1 -4.414 0.107 -0.997 0.00 0.00 +0.086 C BRANCH 6 12 ATOM 12 C LIG 1 -6.072 0.044 0.840 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -6.442 0.638 2.217 0.00 0.00 +0.024 C BRANCH 12 14 ATOM 14 C LIG 1 -7.420 -0.168 0.092 0.00 0.00 +0.018 C BRANCH 14 16 ATOM 15 C LIG 1 -8.775 -1.324 -1.690 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -7.373 -1.015 -1.181 0.00 0.00 -0.002 C ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 6 12 ENDBRANCH 1 9 BRANCH 3 17 ATOM 17 C LIG 1 2.225 1.828 -0.081 0.00 0.00 +0.038 A ATOM 18 C LIG 1 3.526 1.325 -0.250 0.00 0.00 +0.069 A ATOM 19 C LIG 1 4.598 2.188 -0.489 0.00 0.00 +0.123 A ATOM 20 C LIG 1 4.368 3.563 -0.550 0.00 0.00 +0.046 A ATOM 21 C LIG 1 3.083 4.072 -0.371 0.00 0.00 +0.005 A ATOM 22 C LIG 1 2.014 3.206 -0.134 0.00 0.00 +0.023 A BRANCH 19 23 ATOM 23 O LIG 1 5.902 1.822 -0.681 0.00 0.00 -0.487 OA BRANCH 23 24 ATOM 24 C LIG 1 6.207 0.430 -0.618 0.00 0.00 +0.264 C BRANCH 24 25 ATOM 25 C LIG 1 7.689 0.251 -0.840 0.00 0.00 -0.010 A ATOM 26 C LIG 1 8.609 0.756 0.092 0.00 0.00 +0.007 A ATOM 27 C LIG 1 9.981 0.592 -0.104 0.00 0.00 +0.000 A ATOM 28 C LIG 1 10.448 -0.076 -1.234 0.00 0.00 +0.000 A ATOM 29 C LIG 1 9.545 -0.579 -2.168 0.00 0.00 +0.000 A ATOM 30 C LIG 1 8.172 -0.417 -1.974 0.00 0.00 +0.007 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 3 17 BRANCH 1 31 ATOM 31 C LIG 1 -0.360 -0.945 1.568 0.00 0.00 +0.144 C BRANCH 31 32 ATOM 32 C LIG 1 0.403 -2.099 0.956 0.00 0.00 -0.030 A ATOM 33 C LIG 1 1.476 -2.666 1.664 0.00 0.00 +0.005 A ATOM 34 C LIG 1 2.192 -3.740 1.133 0.00 0.00 +0.000 A ATOM 35 C LIG 1 1.841 -4.267 -0.107 0.00 0.00 +0.000 A ATOM 36 C LIG 1 0.770 -3.724 -0.814 0.00 0.00 +0.000 A ATOM 37 C LIG 1 0.050 -2.653 -0.283 0.00 0.00 +0.005 A ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 10