REMARK Name = BDB033277 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.039 -2.031 -1.170 0.00 0.00 +0.167 A ATOM 2 C LIG 1 -4.119 -1.246 -1.566 0.00 0.00 +0.186 A ATOM 3 C LIG 1 -5.293 -1.924 -1.832 0.00 0.00 +0.162 A ATOM 4 N LIG 1 -5.456 -3.250 -1.674 0.00 0.00 -0.240 NA ATOM 5 C LIG 1 -4.372 -3.902 -1.235 0.00 0.00 +0.223 A ATOM 6 N LIG 1 -3.166 -3.366 -0.994 0.00 0.00 -0.217 NA ENDROOT BRANCH 1 12 ATOM 7 N LIG 1 2.402 -1.374 0.605 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 2.441 -2.428 -0.413 0.00 0.00 +0.085 C ATOM 9 C LIG 1 1.497 -2.162 -1.595 0.00 0.00 +0.025 C ATOM 10 C LIG 1 0.303 -1.334 -1.128 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -0.708 -2.103 -0.242 0.00 0.00 +0.115 C ATOM 12 N LIG 1 -1.759 -1.445 -0.990 0.00 0.00 -0.311 N ATOM 13 C LIG 1 -0.876 -1.271 -2.123 0.00 0.00 +0.115 C ATOM 14 C LIG 1 0.754 0.028 -0.570 0.00 0.00 +0.025 C ATOM 15 C LIG 1 2.161 -0.051 0.039 0.00 0.00 +0.085 C BRANCH 7 16 ATOM 16 C LIG 1 3.526 -1.427 1.554 0.00 0.00 +0.116 C BRANCH 16 20 ATOM 17 C LIG 1 7.418 0.489 1.184 0.00 0.00 +0.103 C ATOM 18 C LIG 1 6.252 0.780 0.230 0.00 0.00 +0.180 C ATOM 19 O LIG 1 4.997 0.365 0.776 0.00 0.00 -0.374 OA ATOM 20 C LIG 1 4.939 -1.043 1.039 0.00 0.00 +0.132 C ATOM 21 C LIG 1 5.992 -1.385 2.100 0.00 0.00 +0.034 C ATOM 22 C LIG 1 7.383 -0.980 1.623 0.00 0.00 +0.025 C BRANCH 17 23 ATOM 23 N LIG 1 8.735 0.742 0.573 0.00 0.00 -0.175 NA ATOM 24 H LIG 1 9.066 0.096 -0.138 0.00 0.00 +0.149 HD BRANCH 23 25 ATOM 25 S LIG 1 9.286 2.293 0.375 0.00 0.00 +0.095 S ATOM 26 O LIG 1 10.657 2.215 -0.059 0.00 0.00 -0.141 OA ATOM 27 O LIG 1 8.863 3.101 1.488 0.00 0.00 -0.141 OA BRANCH 25 29 ATOM 28 C LIG 1 8.773 2.241 -2.257 0.00 0.00 +0.129 C ATOM 29 N LIG 1 8.371 2.761 -0.944 0.00 0.00 -0.183 NA ATOM 30 H LIG 1 8.306 3.781 -0.933 0.00 0.00 +0.149 HD ENDBRANCH 25 29 ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 16 20 ENDBRANCH 7 16 ENDBRANCH 1 12 BRANCH 2 31 ATOM 31 O LIG 1 -4.113 0.110 -1.773 0.00 0.00 -0.450 OA BRANCH 31 32 ATOM 32 C LIG 1 -3.631 0.909 -0.760 0.00 0.00 +0.141 A ATOM 33 C LIG 1 -4.109 0.909 0.559 0.00 0.00 +0.082 A ATOM 34 C LIG 1 -3.549 1.757 1.520 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -2.549 2.641 1.139 0.00 0.00 +0.124 A ATOM 36 F LIG 1 -2.019 3.470 2.048 0.00 0.00 -0.205 F ATOM 37 C LIG 1 -2.103 2.698 -0.177 0.00 0.00 +0.042 A ATOM 38 C LIG 1 -2.650 1.836 -1.130 0.00 0.00 +0.050 A BRANCH 33 39 ATOM 39 C LIG 1 -5.221 0.054 0.997 0.00 0.00 +0.251 C ATOM 40 N LIG 1 -6.537 0.449 0.734 0.00 0.00 -0.286 N ATOM 41 O LIG 1 -4.939 -0.979 1.597 0.00 0.00 -0.270 OA BRANCH 40 42 ATOM 42 C LIG 1 -6.922 1.729 0.094 0.00 0.00 +0.070 C ATOM 43 C LIG 1 -7.485 1.506 -1.310 0.00 0.00 +0.028 C ATOM 44 C LIG 1 -7.892 2.550 0.942 0.00 0.00 +0.028 C ENDBRANCH 40 42 BRANCH 40 45 ATOM 45 C LIG 1 -7.586 -0.491 1.193 0.00 0.00 +0.221 C BRANCH 45 46 ATOM 46 C LIG 1 -7.937 -0.454 2.689 0.00 0.00 +0.405 C ATOM 47 F LIG 1 -6.864 -0.491 3.502 0.00 0.00 -0.169 F ATOM 48 F LIG 1 -8.638 0.664 2.997 0.00 0.00 -0.169 F ATOM 49 F LIG 1 -8.730 -1.507 3.007 0.00 0.00 -0.169 F ENDBRANCH 45 46 ENDBRANCH 40 45 ENDBRANCH 33 39 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 12