REMARK Name = BDB043630 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.232 -2.339 -0.340 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.592 -1.397 0.433 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -1.084 -0.740 -0.163 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.313 -1.766 1.555 0.00 0.00 +0.223 C ATOM 5 O LIG 1 -1.246 -2.880 2.067 0.00 0.00 -0.275 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.112 -0.618 2.131 0.00 0.00 +0.164 C BRANCH 6 7 ATOM 7 S LIG 1 -3.847 -0.984 2.582 0.00 0.00 -0.149 S BRANCH 7 8 ATOM 8 C LIG 1 -4.471 -1.845 1.086 0.00 0.00 +0.102 C BRANCH 8 9 ATOM 9 C LIG 1 -5.014 -0.935 -0.036 0.00 0.00 +0.145 C BRANCH 9 10 ATOM 10 O LIG 1 -3.976 -0.034 -0.472 0.00 0.00 -0.389 OA ATOM 11 H LIG 1 -3.848 0.569 0.285 0.00 0.00 +0.210 HD ENDBRANCH 9 10 BRANCH 9 12 ATOM 12 C LIG 1 -6.295 -0.133 0.378 0.00 0.00 +0.110 C BRANCH 12 13 ATOM 13 N LIG 1 -5.975 1.290 0.515 0.00 0.00 -0.275 N ATOM 14 H LIG 1 -5.605 1.771 -0.296 0.00 0.00 +0.152 HD ATOM 15 C LIG 1 -6.561 2.109 1.430 0.00 0.00 +0.401 C ATOM 16 O LIG 1 -7.213 1.712 2.400 0.00 0.00 -0.226 OA BRANCH 15 17 ATOM 17 O LIG 1 -6.321 3.385 1.111 0.00 0.00 -0.445 OA BRANCH 17 18 ATOM 18 C LIG 1 -7.005 4.454 1.825 0.00 0.00 +0.107 C ATOM 19 C LIG 1 -6.550 4.569 3.285 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -6.620 5.756 1.092 0.00 0.00 +0.055 C ATOM 21 C LIG 1 -8.538 4.326 1.734 0.00 0.00 +0.055 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 12 13 BRANCH 12 22 ATOM 22 C LIG 1 -7.408 -0.343 -0.691 0.00 0.00 +0.060 C BRANCH 22 23 ATOM 23 C LIG 1 -8.688 0.404 -0.422 0.00 0.00 -0.046 A ATOM 24 C LIG 1 -9.449 0.122 0.735 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -10.615 0.834 1.013 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -11.042 1.825 0.141 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -10.305 2.121 -1.012 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -9.139 1.413 -1.298 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 12 22 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 29 C LIG 1 1.110 -1.510 -1.340 0.00 0.00 +0.143 C BRANCH 29 30 ATOM 30 O LIG 1 0.241 -0.559 -2.001 0.00 0.00 -0.389 OA ATOM 31 H LIG 1 0.701 -0.234 -2.796 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 2.235 -0.748 -0.598 0.00 0.00 +0.129 C BRANCH 32 35 ATOM 33 N LIG 1 4.603 -0.281 -0.686 0.00 0.00 -0.304 N ATOM 34 H LIG 1 4.577 -0.106 0.313 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 3.618 -1.179 -1.041 0.00 0.00 +0.216 C ATOM 36 O LIG 1 3.833 -2.263 -1.585 0.00 0.00 -0.276 OA BRANCH 33 37 ATOM 37 C LIG 1 5.965 -0.414 -1.206 0.00 0.00 +0.162 C BRANCH 37 38 ATOM 38 C LIG 1 6.981 0.259 -0.214 0.00 0.00 +0.234 C ATOM 39 N LIG 1 8.318 -0.090 -0.460 0.00 0.00 -0.310 N ATOM 40 H LIG 1 8.450 -0.774 -1.188 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 6.644 1.137 0.581 0.00 0.00 -0.274 OA BRANCH 39 42 ATOM 42 C LIG 1 9.325 0.989 -0.599 0.00 0.00 +0.144 C BRANCH 42 43 ATOM 43 C LIG 1 9.598 1.788 0.656 0.00 0.00 +0.027 A ATOM 44 C LIG 1 9.794 3.154 0.663 0.00 0.00 +0.124 A ATOM 45 N LIG 1 10.086 3.871 1.762 0.00 0.00 -0.218 NA ATOM 46 C LIG 1 10.154 3.169 2.917 0.00 0.00 +0.128 A ATOM 47 C LIG 1 10.171 3.912 4.212 0.00 0.00 +0.088 C ATOM 48 N LIG 1 10.080 1.828 3.013 0.00 0.00 -0.240 NA ATOM 49 C LIG 1 9.807 1.172 1.874 0.00 0.00 +0.121 A BRANCH 44 50 ATOM 50 N LIG 1 9.617 3.922 -0.508 0.00 0.00 -0.343 N ATOM 51 H LIG 1 9.921 4.859 -0.248 0.00 0.00 +0.144 HD ATOM 52 H LIG 1 8.622 3.946 -0.705 0.00 0.00 +0.144 HD ENDBRANCH 44 50 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 37 38 BRANCH 37 53 ATOM 53 C LIG 1 6.156 0.308 -2.586 0.00 0.00 +0.015 C ATOM 54 C LIG 1 5.496 -0.424 -3.741 0.00 0.00 +0.010 C BRANCH 53 56 ATOM 55 C LIG 1 4.306 2.170 -2.697 0.00 0.00 +0.004 C ATOM 56 C LIG 1 5.777 1.821 -2.560 0.00 0.00 +0.002 C ENDBRANCH 53 56 ENDBRANCH 37 53 ENDBRANCH 33 37 ENDBRANCH 32 35 ENDBRANCH 29 32 ENDBRANCH 1 29 BRANCH 1 57 ATOM 57 C LIG 1 -0.660 -3.350 -1.106 0.00 0.00 +0.028 C BRANCH 57 58 ATOM 58 C LIG 1 -0.113 -4.791 -1.200 0.00 0.00 -0.009 C ATOM 59 C LIG 1 -0.105 -5.521 0.159 0.00 0.00 +0.003 C ATOM 60 C LIG 1 0.846 -6.719 0.190 0.00 0.00 +0.000 C ATOM 61 C LIG 1 1.020 -7.337 -1.195 0.00 0.00 +0.000 C ATOM 62 C LIG 1 1.627 -6.335 -2.173 0.00 0.00 +0.000 C ATOM 63 C LIG 1 1.254 -4.883 -1.887 0.00 0.00 +0.003 C ENDBRANCH 57 58 ENDBRANCH 1 57 TORSDOF 25