REMARK Name = BDB043154 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.158 -3.144 -1.715 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.075 -2.369 -1.205 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.853 -1.009 -1.052 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -0.132 -0.613 -1.655 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -2.171 -2.894 -1.041 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -1.899 -0.067 -0.640 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -2.021 -0.039 0.904 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.083 -0.986 1.497 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -2.917 -1.060 3.026 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.969 -1.960 3.669 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.382 -1.522 3.303 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.567 -1.432 1.793 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.512 -0.537 1.144 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -1.530 1.344 -1.180 0.00 0.00 +0.135 C BRANCH 14 15 ATOM 15 O LIG 1 -1.011 1.228 -2.514 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 -1.701 0.809 -3.062 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -2.733 2.293 -1.199 0.00 0.00 +0.044 C BRANCH 17 18 ATOM 18 C LIG 1 -2.287 3.734 -1.457 0.00 0.00 +0.078 C BRANCH 18 19 ATOM 19 S LIG 1 -3.675 4.909 -1.286 0.00 0.00 -0.106 S BRANCH 19 20 ATOM 20 C LIG 1 -3.931 4.896 0.482 0.00 0.00 +0.097 A ATOM 21 N LIG 1 -2.996 4.318 1.272 0.00 0.00 -0.249 NA ATOM 22 C LIG 1 -3.229 4.315 2.603 0.00 0.00 +0.112 A ATOM 23 C LIG 1 -4.356 4.864 3.191 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -5.301 5.457 2.365 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -5.087 5.478 0.989 0.00 0.00 +0.035 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 26 ATOM 26 N LIG 1 1.318 -2.562 -1.034 0.00 0.00 -0.301 N ATOM 27 H LIG 1 1.164 -1.755 -0.438 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 2.595 -3.069 -1.101 0.00 0.00 +0.255 C ATOM 29 O LIG 1 2.870 -4.129 -1.655 0.00 0.00 -0.272 OA BRANCH 28 30 ATOM 30 C LIG 1 3.644 -2.218 -0.365 0.00 0.00 +0.267 C BRANCH 30 31 ATOM 31 O LIG 1 3.136 -0.902 -0.065 0.00 0.00 -0.437 OA BRANCH 31 32 ATOM 32 C LIG 1 3.087 -0.041 -1.118 0.00 0.00 +0.404 C ATOM 33 N LIG 1 2.556 1.188 -0.762 0.00 0.00 -0.267 N ATOM 34 C LIG 1 2.539 2.258 -1.752 0.00 0.00 +0.112 C ATOM 35 C LIG 1 3.708 3.211 -1.508 0.00 0.00 +0.037 C ATOM 36 C LIG 1 3.748 3.728 -0.058 0.00 0.00 +0.054 C ATOM 37 C LIG 1 3.622 2.570 0.949 0.00 0.00 +0.037 C ATOM 38 C LIG 1 2.456 1.637 0.623 0.00 0.00 +0.112 C ATOM 39 O LIG 1 3.427 -0.344 -2.253 0.00 0.00 -0.226 OA BRANCH 36 40 ATOM 40 N LIG 1 2.714 4.745 0.156 0.00 0.00 -0.327 NA ATOM 41 H LIG 1 2.770 5.104 1.108 0.00 0.00 +0.118 HD ATOM 42 H LIG 1 1.779 4.359 0.047 0.00 0.00 +0.118 HD ENDBRANCH 36 40 ENDBRANCH 31 32 ENDBRANCH 30 31 BRANCH 30 43 ATOM 43 C LIG 1 3.982 -2.911 0.959 0.00 0.00 +0.089 C BRANCH 43 44 ATOM 44 C LIG 1 5.168 -2.272 1.646 0.00 0.00 -0.043 A ATOM 45 C LIG 1 4.981 -1.329 2.666 0.00 0.00 +0.004 A ATOM 46 C LIG 1 6.079 -0.720 3.277 0.00 0.00 +0.000 A ATOM 47 C LIG 1 7.372 -1.047 2.874 0.00 0.00 +0.000 A ATOM 48 C LIG 1 7.569 -1.982 1.859 0.00 0.00 +0.000 A ATOM 49 C LIG 1 6.473 -2.592 1.248 0.00 0.00 +0.004 A ENDBRANCH 43 44 ENDBRANCH 30 43 ENDBRANCH 28 30 ENDBRANCH 1 26 BRANCH 1 50 ATOM 50 C LIG 1 0.291 -3.012 -3.241 0.00 0.00 +0.034 C BRANCH 50 52 ATOM 51 C LIG 1 -0.652 -3.345 -5.545 0.00 0.00 +0.007 C ATOM 52 C LIG 1 -0.875 -3.610 -4.054 0.00 0.00 -0.015 C ATOM 53 C LIG 1 -1.040 -5.111 -3.814 0.00 0.00 +0.007 C ENDBRANCH 50 52 ENDBRANCH 1 50 TORSDOF 19