REMARK Name = BDB017543 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.085 -0.967 -1.143 0.00 0.00 +0.130 A ATOM 2 C LIG 1 1.579 -1.134 0.164 0.00 0.00 +0.026 A ATOM 3 C LIG 1 0.200 -0.899 0.403 0.00 0.00 +0.008 A ATOM 4 C LIG 1 -0.276 -1.054 1.728 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.563 -1.435 2.777 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.906 -1.671 2.532 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -0.633 -0.510 -0.685 0.00 0.00 +0.060 A ATOM 8 C LIG 1 -0.101 -0.414 -1.979 0.00 0.00 +0.029 A ATOM 9 C LIG 1 2.407 -1.523 1.240 0.00 0.00 +0.012 A ATOM 10 C LIG 1 1.251 -0.638 -2.209 0.00 0.00 +0.048 A ENDROOT BRANCH 1 11 ATOM 11 O LIG 1 3.415 -1.213 -1.395 0.00 0.00 -0.472 OA BRANCH 11 12 ATOM 12 C LIG 1 4.141 -0.001 -1.706 0.00 0.00 +0.311 C BRANCH 12 16 ATOM 13 C LIG 1 6.764 0.801 1.656 0.00 0.00 +0.120 A ATOM 14 C LIG 1 7.069 -0.227 0.765 0.00 0.00 +0.046 A ATOM 15 C LIG 1 6.233 -0.485 -0.328 0.00 0.00 +0.011 A ATOM 16 C LIG 1 5.083 0.288 -0.553 0.00 0.00 +0.004 A ATOM 17 C LIG 1 4.779 1.313 0.354 0.00 0.00 +0.011 A ATOM 18 C LIG 1 5.614 1.564 1.446 0.00 0.00 +0.046 A BRANCH 13 20 ATOM 19 C LIG 1 8.709 0.454 2.976 0.00 0.00 +0.277 C ATOM 20 O LIG 1 7.490 1.153 2.760 0.00 0.00 -0.495 OA ENDBRANCH 13 20 ENDBRANCH 12 16 BRANCH 12 21 ATOM 21 C LIG 1 4.873 -0.221 -3.038 0.00 0.00 +0.351 C ATOM 22 O LIG 1 5.577 0.607 -3.599 0.00 0.00 -0.246 OA BRANCH 21 23 ATOM 23 O LIG 1 4.664 -1.459 -3.566 0.00 0.00 -0.478 OA ATOM 24 H LIG 1 4.091 -1.987 -2.966 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 12 21 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 7 25 ATOM 25 N LIG 1 -2.064 -0.351 -0.475 0.00 0.00 -0.195 N BRANCH 25 26 ATOM 26 S LIG 1 -2.783 1.028 -1.193 0.00 0.00 +0.076 S ATOM 27 O LIG 1 -3.200 0.659 -2.529 0.00 0.00 -0.150 OA ATOM 28 O LIG 1 -1.900 2.164 -1.020 0.00 0.00 -0.150 OA BRANCH 26 29 ATOM 29 C LIG 1 -4.225 1.323 -0.141 0.00 0.00 +0.115 A ATOM 30 C LIG 1 -4.016 1.764 1.194 0.00 0.00 -0.023 A ATOM 31 C LIG 1 -2.669 2.122 1.768 0.00 0.00 +0.046 C ATOM 32 C LIG 1 -5.130 1.970 2.030 0.00 0.00 +0.008 A ATOM 33 C LIG 1 -6.431 1.761 1.575 0.00 0.00 -0.050 A ATOM 34 C LIG 1 -7.600 1.950 2.496 0.00 0.00 +0.044 C ATOM 35 C LIG 1 -6.625 1.341 0.259 0.00 0.00 +0.008 A ATOM 36 C LIG 1 -5.544 1.137 -0.622 0.00 0.00 -0.023 A ATOM 37 C LIG 1 -5.894 0.755 -2.035 0.00 0.00 +0.046 C ENDBRANCH 26 29 ENDBRANCH 25 26 BRANCH 25 38 ATOM 38 C LIG 1 -2.874 -1.610 -0.477 0.00 0.00 +0.211 C BRANCH 38 39 ATOM 39 C LIG 1 -2.942 -2.317 -1.789 0.00 0.00 +0.193 A ATOM 40 N LIG 1 -4.069 -2.462 -2.506 0.00 0.00 -0.137 NA ATOM 41 N LIG 1 -3.586 -3.147 -3.555 0.00 0.00 -0.176 N ATOM 42 H LIG 1 -4.163 -3.397 -4.354 0.00 0.00 +0.214 HD ATOM 43 N LIG 1 -2.297 -3.499 -3.480 0.00 0.00 -0.049 NA ATOM 44 N LIG 1 -1.872 -2.979 -2.338 0.00 0.00 -0.111 NA ENDBRANCH 38 39 ENDBRANCH 25 38 ENDBRANCH 7 25 TORSDOF 11