REMARK Name = BDB043719 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.380 0.435 -0.989 0.00 0.00 +0.269 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.157 0.024 -0.160 0.00 0.00 +0.245 C ATOM 3 N LIG 1 1.024 -0.029 -0.874 0.00 0.00 -0.308 N ATOM 4 H LIG 1 1.065 0.462 -1.766 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.223 -0.205 1.047 0.00 0.00 -0.273 OA BRANCH 3 6 ATOM 6 C LIG 1 2.337 -0.186 -0.231 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 2.503 -1.642 0.267 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 3.780 -1.953 1.070 0.00 0.00 -0.009 C ATOM 9 C LIG 1 3.883 -3.474 1.318 0.00 0.00 +0.003 C ATOM 10 C LIG 1 4.762 -3.852 2.513 0.00 0.00 +0.000 C ATOM 11 C LIG 1 5.808 -2.789 2.815 0.00 0.00 +0.000 C ATOM 12 C LIG 1 5.164 -1.441 3.138 0.00 0.00 +0.000 C ATOM 13 C LIG 1 3.840 -1.201 2.405 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.453 0.220 -1.246 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 2.860 1.047 -2.283 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 3.450 0.994 -3.057 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 4.589 1.041 -0.588 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 4.081 2.322 -0.208 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 3.496 2.609 -0.937 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 5.774 1.250 -1.546 0.00 0.00 +0.037 C BRANCH 20 21 ATOM 21 C LIG 1 6.944 2.059 -0.946 0.00 0.00 -0.015 C ATOM 22 C LIG 1 8.007 2.300 -2.022 0.00 0.00 +0.007 C ATOM 23 C LIG 1 7.582 1.363 0.258 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 -2.587 -0.117 -0.370 0.00 0.00 -0.294 N ATOM 25 H LIG 1 -2.935 0.372 0.447 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -2.982 -1.404 -0.631 0.00 0.00 +0.233 C ATOM 27 O LIG 1 -2.422 -2.121 -1.462 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.154 -1.916 0.217 0.00 0.00 +0.167 C BRANCH 28 29 ATOM 29 N LIG 1 -4.852 -2.975 -0.582 0.00 0.00 -0.168 NA ATOM 30 H LIG 1 -4.156 -3.497 -1.129 0.00 0.00 +0.150 HD BRANCH 29 31 ATOM 31 S LIG 1 -6.001 -2.395 -1.654 0.00 0.00 +0.098 S ATOM 32 O LIG 1 -6.454 -3.502 -2.460 0.00 0.00 -0.141 OA ATOM 33 O LIG 1 -5.495 -1.181 -2.246 0.00 0.00 -0.141 OA BRANCH 31 34 ATOM 34 N LIG 1 -7.223 -1.987 -0.573 0.00 0.00 -0.162 NA ATOM 35 C LIG 1 -8.305 -1.123 -1.145 0.00 0.00 +0.138 C ATOM 36 C LIG 1 -9.627 -1.886 -1.261 0.00 0.00 +0.177 C ATOM 37 O LIG 1 -10.119 -2.349 0.004 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 -9.072 -2.707 0.919 0.00 0.00 +0.177 C ATOM 39 C LIG 1 -7.777 -3.130 0.222 0.00 0.00 +0.138 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 -3.584 -2.509 1.513 0.00 0.00 +0.065 C BRANCH 40 41 ATOM 41 C LIG 1 -4.637 -2.830 2.550 0.00 0.00 -0.045 A ATOM 42 C LIG 1 -5.348 -1.804 3.189 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -6.322 -2.103 4.143 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -6.589 -3.430 4.475 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -5.884 -4.458 3.852 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -4.912 -4.161 2.895 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 C LIG 1 -1.479 1.953 -1.016 0.00 0.00 +0.337 C ATOM 48 O LIG 1 -2.252 2.619 -0.336 0.00 0.00 -0.248 OA BRANCH 47 49 ATOM 49 O LIG 1 -0.547 2.462 -1.875 0.00 0.00 -0.463 OA BRANCH 49 50 ATOM 50 C LIG 1 -0.425 3.893 -1.904 0.00 0.00 +0.232 C BRANCH 50 51 ATOM 51 C LIG 1 0.552 4.336 -0.816 0.00 0.00 +0.041 C BRANCH 51 52 ATOM 52 C LIG 1 0.921 5.817 -0.903 0.00 0.00 +0.003 C BRANCH 52 53 ATOM 53 C LIG 1 2.263 6.092 -1.593 0.00 0.00 -0.000 C BRANCH 53 55 ATOM 54 C LIG 1 3.616 6.092 -3.718 0.00 0.00 +0.004 C ATOM 55 C LIG 1 2.313 5.665 -3.058 0.00 0.00 -0.003 C ENDBRANCH 53 55 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 47 49 ENDBRANCH 1 47 TORSDOF 24