REMARK Name = BDB031742 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.652 -1.948 1.595 0.00 0.00 -0.041 A ATOM 2 C LIG 1 3.682 -1.129 2.741 0.00 0.00 +0.031 A ATOM 3 C LIG 1 2.505 -0.483 3.136 0.00 0.00 +0.068 A ATOM 4 C LIG 1 1.297 -0.615 2.462 0.00 0.00 +0.041 A ATOM 5 C LIG 1 0.391 0.238 3.164 0.00 0.00 +0.154 A ATOM 6 N LIG 1 0.972 0.792 4.234 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 1.247 -1.491 1.363 0.00 0.00 +0.014 A ATOM 8 N LIG 1 2.239 0.358 4.180 0.00 0.00 -0.275 N ATOM 9 H LIG 1 2.883 0.669 4.898 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 2.420 -2.139 0.948 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 3.875 0.795 -2.087 0.00 0.00 +0.120 A ATOM 12 C LIG 1 4.312 0.052 -0.984 0.00 0.00 +0.052 A ATOM 13 C LIG 1 4.947 -1.165 -1.198 0.00 0.00 -0.007 A ATOM 14 C LIG 1 5.502 -2.212 -0.272 0.00 0.00 +0.081 C ATOM 15 C LIG 1 4.905 -2.610 1.065 0.00 0.00 +0.040 C ATOM 16 C LIG 1 6.053 -3.268 -1.202 0.00 0.00 +0.228 C ATOM 17 N LIG 1 5.812 -2.837 -2.495 0.00 0.00 -0.284 N ATOM 18 H LIG 1 6.086 -3.368 -3.307 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 6.603 -4.298 -0.852 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 6.215 -1.849 0.999 0.00 0.00 +0.031 C ATOM 21 C LIG 1 5.161 -1.602 -2.514 0.00 0.00 +0.038 A ATOM 22 C LIG 1 4.771 -0.883 -3.623 0.00 0.00 +0.027 A ATOM 23 C LIG 1 4.120 0.331 -3.394 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 2.685 2.348 -0.742 0.00 0.00 +0.277 C ATOM 25 O LIG 1 3.198 1.984 -2.021 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -0.913 0.455 2.887 0.00 0.00 -0.279 N ATOM 27 H LIG 1 -1.382 1.012 3.594 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -1.538 0.677 1.633 0.00 0.00 +0.172 A ATOM 29 C LIG 1 -2.917 0.870 1.612 0.00 0.00 +0.200 A ATOM 30 C LIG 1 -3.537 0.989 0.369 0.00 0.00 +0.169 A ATOM 31 N LIG 1 -2.802 1.011 -0.756 0.00 0.00 -0.213 NA ATOM 32 C LIG 1 -1.468 0.846 -0.667 0.00 0.00 +0.137 A ATOM 33 N LIG 1 -0.821 0.673 0.498 0.00 0.00 -0.213 NA BRANCH 30 34 ATOM 34 N LIG 1 -4.937 1.104 0.245 0.00 0.00 -0.309 N ATOM 35 C LIG 1 -5.387 1.608 -1.063 0.00 0.00 +0.129 C ATOM 36 C LIG 1 -6.886 1.803 -1.061 0.00 0.00 +0.185 C ATOM 37 S LIG 1 -7.675 0.215 -0.947 0.00 0.00 -0.028 S ATOM 38 O LIG 1 -7.853 -0.292 -2.295 0.00 0.00 -0.174 OA ATOM 39 O LIG 1 -8.811 0.347 -0.054 0.00 0.00 -0.174 OA ATOM 40 C LIG 1 -6.469 -0.811 -0.145 0.00 0.00 +0.185 C ATOM 41 C LIG 1 -5.705 0.008 0.872 0.00 0.00 +0.129 C ENDBRANCH 30 34 BRANCH 32 42 ATOM 42 C LIG 1 -0.658 0.844 -1.940 0.00 0.00 +0.057 C ATOM 43 C LIG 1 0.066 -0.412 -2.370 0.00 0.00 +0.012 C ATOM 44 C LIG 1 -1.124 0.062 -3.148 0.00 0.00 +0.012 C ENDBRANCH 32 42 BRANCH 29 45 ATOM 45 O LIG 1 -3.600 0.921 2.805 0.00 0.00 -0.489 OA ATOM 46 C LIG 1 -4.014 2.261 3.088 0.00 0.00 +0.277 C ENDBRANCH 29 45 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 7