REMARK Name = BDB043717 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 0.514 0.697 0.024 0.00 0.00 +0.246 C ENDROOT BRANCH 1 4 ATOM 2 N UNK A 1 -1.464 0.304 -1.400 0.00 0.00 -0.308 N ATOM 3 H UNK A 1 -1.554 1.321 -1.402 0.00 0.00 +0.149 HD ATOM 4 C UNK A 1 -0.572 -0.250 -0.505 0.00 0.00 +0.243 C ATOM 5 O UNK A 1 -0.638 -1.429 -0.150 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C UNK A 1 -2.635 -0.404 -1.946 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C UNK A 1 -2.191 -1.636 -2.772 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C UNK A 1 -3.295 -2.315 -3.616 0.00 0.00 -0.009 C ATOM 9 C UNK A 1 -3.978 -1.321 -4.575 0.00 0.00 +0.003 C ATOM 10 C UNK A 1 -4.609 -2.027 -5.768 0.00 0.00 +0.000 C ATOM 11 C UNK A 1 -3.559 -2.752 -6.612 0.00 0.00 +0.000 C ATOM 12 C UNK A 1 -2.351 -3.226 -5.803 0.00 0.00 +0.000 C ATOM 13 C UNK A 1 -2.727 -3.545 -4.361 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C UNK A 1 -3.733 -0.725 -0.883 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O UNK A 1 -3.308 -1.675 0.101 0.00 0.00 -0.387 OA ATOM 16 H UNK A 1 -2.335 -1.783 0.031 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C UNK A 1 -4.282 0.540 -0.169 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O UNK A 1 -3.265 1.128 0.639 0.00 0.00 -0.389 OA ATOM 19 H UNK A 1 -2.996 0.442 1.285 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C UNK A 1 -5.500 0.207 0.712 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C UNK A 1 -6.792 2.371 0.277 0.00 0.00 +0.007 C ATOM 22 C UNK A 1 -6.257 1.403 1.332 0.00 0.00 -0.015 C ATOM 23 C UNK A 1 -5.447 2.157 2.387 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 C UNK A 1 -0.110 1.716 0.986 0.00 0.00 +0.243 C ATOM 25 N UNK A 1 -0.104 3.016 0.514 0.00 0.00 -0.300 N ATOM 26 H UNK A 1 0.270 3.171 -0.417 0.00 0.00 +0.150 HD ATOM 27 O UNK A 1 -0.600 1.403 2.069 0.00 0.00 -0.273 OA BRANCH 25 28 ATOM 28 C UNK A 1 -1.159 3.952 0.931 0.00 0.00 +0.187 C BRANCH 28 29 ATOM 29 C UNK A 1 -2.209 3.886 -0.185 0.00 0.00 +0.326 C ATOM 30 O UNK A 1 -2.079 3.282 -1.246 0.00 0.00 -0.249 OA BRANCH 29 31 ATOM 31 O UNK A 1 -3.336 4.569 0.083 0.00 0.00 -0.479 OA ATOM 32 H UNK A 1 -3.944 4.386 -0.661 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 33 ATOM 33 C UNK A 1 -0.582 5.363 1.080 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 C UNK A 1 -1.345 6.209 2.040 0.00 0.00 +0.038 A ATOM 35 N UNK A 1 -1.240 6.083 3.405 0.00 0.00 -0.348 N ATOM 36 H UNK A 1 -0.663 5.423 3.910 0.00 0.00 +0.166 HD ATOM 37 C UNK A 1 -2.066 7.014 3.969 0.00 0.00 +0.196 A ATOM 38 N UNK A 1 -2.687 7.724 3.057 0.00 0.00 -0.244 NA ATOM 39 C UNK A 1 -2.251 7.232 1.855 0.00 0.00 +0.133 A ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 25 28 ENDBRANCH 1 24 BRANCH 1 40 ATOM 40 N UNK A 1 1.507 -0.095 0.742 0.00 0.00 -0.295 N ATOM 41 H UNK A 1 1.278 -1.073 0.897 0.00 0.00 +0.150 HD ATOM 42 C UNK A 0 2.768 0.389 0.967 0.00 0.00 +0.233 C ATOM 43 O UNK A 0 3.096 1.536 0.664 0.00 0.00 -0.274 OA BRANCH 42 44 ATOM 44 C UNK A 0 3.728 -0.582 1.653 0.00 0.00 +0.167 C BRANCH 44 45 ATOM 45 N UNK A 0 5.103 -0.347 1.128 0.00 0.00 -0.168 NA ATOM 46 H UNK A 0 5.352 0.646 1.165 0.00 0.00 +0.150 HD BRANCH 45 47 ATOM 47 S UNK A 0 5.370 -0.853 -0.443 0.00 0.00 +0.098 S ATOM 48 O UNK A 0 4.351 -1.795 -0.836 0.00 0.00 -0.141 OA ATOM 49 O UNK A 0 5.676 0.325 -1.214 0.00 0.00 -0.141 OA BRANCH 47 50 ATOM 50 N UNK A 0 6.804 -1.695 -0.185 0.00 0.00 -0.162 NA ATOM 51 C UNK A 0 7.589 -1.938 -1.436 0.00 0.00 +0.138 C ATOM 52 C UNK A 0 8.635 -3.031 -1.205 0.00 0.00 +0.177 C ATOM 53 O UNK A 0 8.055 -4.302 -0.878 0.00 0.00 -0.377 OA ATOM 54 C UNK A 0 6.804 -4.191 -0.183 0.00 0.00 +0.177 C ATOM 55 C UNK A 0 6.697 -2.923 0.668 0.00 0.00 +0.138 C ENDBRANCH 47 50 ENDBRANCH 45 47 ENDBRANCH 44 45 BRANCH 44 56 ATOM 56 C UNK A 0 3.688 -0.340 3.168 0.00 0.00 +0.065 C BRANCH 56 57 ATOM 57 C UNK A 0 4.329 -1.472 3.940 0.00 0.00 -0.045 A ATOM 58 C UNK A 0 5.706 -1.465 4.204 0.00 0.00 +0.004 A ATOM 59 C UNK A 0 6.302 -2.530 4.880 0.00 0.00 +0.000 A ATOM 60 C UNK A 0 5.529 -3.612 5.297 0.00 0.00 +0.000 A ATOM 61 C UNK A 0 4.160 -3.630 5.038 0.00 0.00 +0.000 A ATOM 62 C UNK A 0 3.561 -2.566 4.362 0.00 0.00 +0.004 A ENDBRANCH 56 57 ENDBRANCH 44 56 ENDBRANCH 42 44 ENDBRANCH 1 40 TORSDOF 23