REMARK Name = BDB039069 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.491 1.245 1.867 0.00 0.00 +0.403 C ATOM 2 N LIG 1 -5.579 1.292 0.828 0.00 0.00 -0.263 N ATOM 3 C LIG 1 -4.324 0.570 1.009 0.00 0.00 +0.148 C ATOM 4 C LIG 1 -3.264 0.882 -0.018 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -3.510 1.755 -1.102 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -2.499 2.042 -2.028 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -1.232 1.458 -1.932 0.00 0.00 +0.028 A ATOM 8 C LIG 1 -1.000 0.573 -0.869 0.00 0.00 +0.069 A ATOM 9 N LIG 1 0.095 -0.178 -0.462 0.00 0.00 -0.322 N ATOM 10 C LIG 1 -0.272 -0.863 0.690 0.00 0.00 +0.114 A ATOM 11 N LIG 1 -1.522 -0.583 1.009 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 -4.853 2.428 -1.228 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -1.986 0.291 0.069 0.00 0.00 +0.094 A ATOM 14 C LIG 1 -5.954 1.627 -0.539 0.00 0.00 +0.116 C ATOM 15 O LIG 1 -6.252 0.768 2.970 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 0.565 -1.789 1.539 0.00 0.00 +0.055 C ATOM 17 C LIG 1 1.726 -1.074 2.242 0.00 0.00 +0.011 C ATOM 18 C LIG 1 2.509 -2.026 3.145 0.00 0.00 +0.001 C ATOM 19 C LIG 1 2.957 -3.277 2.394 0.00 0.00 +0.000 C ATOM 20 C LIG 1 1.775 -3.999 1.753 0.00 0.00 +0.001 C ATOM 21 C LIG 1 0.991 -3.075 0.821 0.00 0.00 +0.011 C ENDBRANCH 10 16 BRANCH 1 23 ATOM 22 C LIG 1 -8.659 1.767 2.585 0.00 0.00 +0.282 C ATOM 23 O LIG 1 -7.693 1.792 1.533 0.00 0.00 -0.454 OA ENDBRANCH 1 23 BRANCH 9 24 ATOM 24 C LIG 1 1.408 -0.195 -1.124 0.00 0.00 +0.119 C BRANCH 24 25 ATOM 25 C LIG 1 2.086 1.190 -1.039 0.00 0.00 +0.062 C BRANCH 25 26 ATOM 26 C LIG 1 3.534 1.198 -1.480 0.00 0.00 -0.045 A ATOM 27 C LIG 1 4.517 0.546 -0.720 0.00 0.00 +0.018 A ATOM 28 C LIG 1 5.857 0.543 -1.133 0.00 0.00 +0.059 A ATOM 29 C LIG 1 6.219 1.202 -2.312 0.00 0.00 +0.015 A ATOM 30 C LIG 1 5.249 1.859 -3.070 0.00 0.00 +0.001 A ATOM 31 C LIG 1 3.916 1.858 -2.656 0.00 0.00 +0.004 A BRANCH 28 32 ATOM 32 C LIG 1 6.847 -0.170 -0.291 0.00 0.00 +0.337 C ATOM 33 O LIG 1 6.601 -0.777 0.735 0.00 0.00 -0.245 OA BRANCH 32 34 ATOM 34 O LIG 1 8.099 -0.090 -0.774 0.00 0.00 -0.477 OA ATOM 35 H LIG 1 8.634 -0.595 -0.125 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 25 26 ENDBRANCH 24 25 BRANCH 24 36 ATOM 36 C LIG 1 1.330 -0.753 -2.559 0.00 0.00 +0.181 C BRANCH 36 37 ATOM 37 O LIG 1 0.933 -2.123 -2.538 0.00 0.00 -0.393 OA ATOM 38 H LIG 1 0.802 -2.404 -3.461 0.00 0.00 +0.209 HD ENDBRANCH 36 37 ENDBRANCH 24 36 ENDBRANCH 9 24 TORSDOF 9