REMARK Name = BDB008320 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.841 -0.312 -0.199 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -1.354 -1.666 -0.490 0.00 0.00 +0.105 C ATOM 3 C LIG 1 0.171 -1.658 -0.609 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.857 -1.182 0.687 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.083 -0.294 1.523 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.004 0.549 0.645 0.00 0.00 +0.105 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.528 -0.532 -0.787 0.00 0.00 +0.127 A ATOM 8 C LIG 1 -5.897 0.819 -0.835 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -4.882 1.776 -0.693 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -3.551 1.391 -0.493 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -3.166 0.044 -0.426 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -4.184 -0.904 -0.611 0.00 0.00 +0.069 A BRANCH 8 13 ATOM 13 C LIG 1 -7.343 1.297 -0.948 0.00 0.00 +0.138 C ATOM 14 N LIG 1 -8.083 0.749 -2.123 0.00 0.00 -0.282 NA ATOM 15 C LIG 1 -9.561 0.953 -2.048 0.00 0.00 +0.059 C ATOM 16 C LIG 1 -10.002 2.426 -2.120 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -10.187 0.260 -0.795 0.00 0.00 +0.056 C ATOM 18 C LIG 1 -9.396 0.564 0.426 0.00 0.00 -0.016 A ATOM 19 C LIG 1 -9.716 0.460 1.805 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -8.579 0.857 2.517 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -8.532 0.876 3.915 0.00 0.00 +0.026 A ATOM 22 C LIG 1 -9.678 0.474 4.606 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -10.825 0.072 3.927 0.00 0.00 +0.001 A ATOM 24 N LIG 1 -7.612 1.191 1.594 0.00 0.00 -0.356 N ATOM 25 H LIG 1 -6.682 1.510 1.823 0.00 0.00 +0.166 HD ATOM 26 C LIG 1 -10.858 0.061 2.526 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -8.097 1.015 0.326 0.00 0.00 +0.042 A BRANCH 14 28 ATOM 28 C LIG 1 -7.476 1.192 -3.399 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 -8.023 0.535 -4.674 0.00 0.00 +0.355 C ATOM 30 F LIG 1 -9.234 1.058 -4.998 0.00 0.00 -0.208 F ATOM 31 F LIG 1 -7.201 0.833 -5.718 0.00 0.00 -0.208 F ENDBRANCH 28 29 ENDBRANCH 14 28 ENDBRANCH 8 13 BRANCH 7 33 ATOM 32 C LIG 1 -6.537 -2.463 0.059 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -6.498 -1.482 -0.977 0.00 0.00 -0.495 OA ENDBRANCH 7 33 ENDBRANCH 1 11 BRANCH 4 34 ATOM 34 C LIG 1 2.169 -0.423 0.386 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 3.162 -1.209 -0.363 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 4.138 -0.292 -1.003 0.00 0.00 +0.103 C ATOM 37 C LIG 1 5.555 -0.875 -1.218 0.00 0.00 +0.120 C ATOM 38 N LIG 1 6.149 -1.306 0.059 0.00 0.00 -0.325 N ATOM 39 C LIG 1 5.194 -1.716 1.104 0.00 0.00 +0.120 C ATOM 40 C LIG 1 3.861 -2.202 0.485 0.00 0.00 +0.103 C BRANCH 38 41 ATOM 41 C LIG 1 7.474 -1.019 0.374 0.00 0.00 +0.066 A ATOM 42 C LIG 1 7.966 -0.912 1.690 0.00 0.00 +0.146 A ATOM 43 F LIG 1 7.152 -1.078 2.745 0.00 0.00 -0.203 F ATOM 44 C LIG 1 9.301 -0.595 1.975 0.00 0.00 +0.063 A ATOM 45 C LIG 1 10.220 -0.344 0.955 0.00 0.00 +0.031 A ATOM 46 C LIG 1 9.775 -0.529 -0.353 0.00 0.00 +0.025 A ATOM 47 C LIG 1 8.436 -0.852 -0.635 0.00 0.00 +0.028 A BRANCH 45 48 ATOM 48 N LIG 1 11.548 -0.074 1.301 0.00 0.00 -0.333 N ATOM 49 H LIG 1 11.600 0.341 2.239 0.00 0.00 +0.147 HD BRANCH 48 50 ATOM 50 C LIG 1 12.408 0.675 0.369 0.00 0.00 +0.158 C ATOM 51 C LIG 1 13.316 1.627 1.171 0.00 0.00 +0.239 C ATOM 52 O LIG 1 13.017 2.047 2.289 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 14.482 2.021 0.557 0.00 0.00 -0.255 N ATOM 54 H LIG 1 15.056 2.679 1.069 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 15.013 1.534 -0.611 0.00 0.00 +0.219 C ATOM 56 O LIG 1 16.076 1.966 -1.049 0.00 0.00 -0.275 OA ATOM 57 C LIG 1 14.190 0.508 -1.355 0.00 0.00 +0.098 C ATOM 58 C LIG 1 13.300 -0.288 -0.412 0.00 0.00 +0.041 C ENDBRANCH 48 50 ENDBRANCH 45 48 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 10