REMARK Name = BDB063010 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.001 0.468 -0.852 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.458 0.458 -0.763 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.369 -0.440 -1.215 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.312 1.110 -0.362 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.304 2.116 0.350 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.783 0.806 -0.232 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.688 1.344 -1.360 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -5.324 0.314 -2.320 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.288 -0.429 -3.186 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -4.857 -0.980 -4.497 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.345 -1.275 -4.396 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -7.146 -0.017 -4.058 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -6.366 0.998 -3.218 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.350 -0.373 0.623 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -3.291 -0.827 1.490 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -3.561 -1.667 1.897 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.586 0.033 1.468 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -6.697 0.349 0.633 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -7.390 0.735 1.198 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -6.024 -1.016 2.511 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -6.576 -3.372 3.186 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -6.289 -2.450 1.995 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -7.446 -2.531 0.998 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 N LIG 1 1.111 1.113 -0.144 0.00 0.00 -0.303 N ATOM 25 H LIG 1 0.856 1.932 0.406 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 2.291 0.456 0.101 0.00 0.00 +0.219 C ATOM 27 O LIG 1 2.536 -0.647 -0.381 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 3.259 1.207 1.004 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 4.309 0.230 1.549 0.00 0.00 +0.198 C BRANCH 29 30 ATOM 30 S LIG 1 5.018 0.812 3.086 0.00 0.00 +0.033 S ATOM 31 O LIG 1 5.665 2.086 2.856 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 4.007 0.676 4.113 0.00 0.00 -0.158 OA BRANCH 30 33 ATOM 33 N LIG 1 6.229 -0.317 3.402 0.00 0.00 -0.179 NA ATOM 34 C LIG 1 7.422 -0.304 2.509 0.00 0.00 +0.124 C ATOM 35 C LIG 1 8.570 -1.110 3.151 0.00 0.00 +0.101 C ATOM 36 N LIG 1 8.170 -2.501 3.462 0.00 0.00 -0.303 NA ATOM 37 C LIG 1 9.275 -3.224 4.090 0.00 0.00 +0.105 C ATOM 38 C LIG 1 6.988 -2.485 4.351 0.00 0.00 +0.101 C ATOM 39 C LIG 1 5.806 -1.705 3.738 0.00 0.00 +0.124 C ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 3.833 2.450 0.290 0.00 0.00 +0.049 C BRANCH 40 41 ATOM 41 C LIG 1 4.944 2.188 -0.703 0.00 0.00 -0.047 A ATOM 42 C LIG 1 4.687 1.579 -1.938 0.00 0.00 +0.003 A ATOM 43 C LIG 1 5.725 1.323 -2.834 0.00 0.00 +0.000 A ATOM 44 C LIG 1 7.037 1.665 -2.503 0.00 0.00 +0.000 A ATOM 45 C LIG 1 7.306 2.281 -1.284 0.00 0.00 +0.000 A ATOM 46 C LIG 1 6.265 2.546 -0.392 0.00 0.00 +0.003 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 C LIG 1 0.161 0.490 -2.374 0.00 0.00 +0.094 C BRANCH 47 48 ATOM 48 C LIG 1 -0.152 1.817 -2.999 0.00 0.00 +0.080 A ATOM 49 S LIG 1 0.984 3.110 -2.965 0.00 0.00 -0.080 S ATOM 50 C LIG 1 -0.127 4.098 -3.812 0.00 0.00 +0.066 A ATOM 51 C LIG 1 -1.272 3.381 -4.082 0.00 0.00 +0.119 A ATOM 52 N LIG 1 -1.281 2.076 -3.628 0.00 0.00 -0.252 NA ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 19