REMARK Name = BDB039248 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 7.174 -0.913 -0.439 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.951 -1.561 -0.434 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.756 -0.726 -0.394 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.474 -1.471 -0.118 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.442 -2.877 0.016 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.240 -3.541 0.290 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.033 -2.845 0.410 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.065 -1.454 0.254 0.00 0.00 +0.069 A ATOM 9 N LIG 1 0.098 -0.460 0.299 0.00 0.00 -0.324 N ATOM 10 C LIG 1 0.736 0.754 0.085 0.00 0.00 +0.114 A ATOM 11 N LIG 1 2.027 0.567 -0.107 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.726 -3.664 -0.075 0.00 0.00 +0.054 C ATOM 13 C LIG 1 2.252 -0.776 -0.002 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.782 -2.932 -0.899 0.00 0.00 +0.116 C ATOM 15 O LIG 1 7.312 0.292 -0.262 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 0.131 2.135 0.050 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -0.466 2.577 1.394 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -1.016 4.003 1.321 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -1.998 4.160 0.157 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -1.360 3.773 -1.180 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -0.813 2.346 -1.141 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -2.597 5.552 0.101 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -3.797 5.765 0.200 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -1.707 6.549 -0.079 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -0.777 6.266 -0.154 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 9.495 -1.129 -0.662 0.00 0.00 +0.282 C ATOM 27 O LIG 1 8.216 -1.762 -0.660 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.332 -0.681 0.538 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -1.589 -1.230 1.946 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -1.981 -1.516 -0.586 0.00 0.00 +0.060 C BRANCH 30 31 ATOM 31 C LIG 1 -3.494 -1.489 -0.552 0.00 0.00 -0.045 A ATOM 32 C LIG 1 -4.195 -0.390 -1.075 0.00 0.00 +0.011 A ATOM 33 C LIG 1 -5.577 -0.390 -1.001 0.00 0.00 -0.002 A ATOM 34 C LIG 1 -6.546 0.653 -1.406 0.00 0.00 +0.080 C ATOM 35 C LIG 1 -7.836 -0.162 -1.301 0.00 0.00 +0.234 C ATOM 36 O LIG 1 -7.620 -1.283 -0.410 0.00 0.00 -0.491 OA ATOM 37 C LIG 1 -6.260 -1.445 -0.420 0.00 0.00 +0.124 A ATOM 38 C LIG 1 -5.603 -2.535 0.108 0.00 0.00 +0.046 A ATOM 39 C LIG 1 -4.208 -2.557 0.035 0.00 0.00 +0.007 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7