REMARK Name = BDB031846 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.635 -0.101 -2.495 0.00 0.00 -0.041 A ATOM 2 C LIG 1 -1.661 0.911 -2.590 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -0.475 0.773 -1.857 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -0.203 -0.321 -1.049 0.00 0.00 +0.041 A ATOM 5 C LIG 1 1.090 -0.063 -0.490 0.00 0.00 +0.152 A ATOM 6 N LIG 1 1.581 1.096 -0.940 0.00 0.00 -0.158 NA ATOM 7 C LIG 1 -1.163 -1.346 -0.963 0.00 0.00 +0.014 A ATOM 8 N LIG 1 0.621 1.578 -1.741 0.00 0.00 -0.275 N ATOM 9 H LIG 1 0.778 2.474 -2.187 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 -2.356 -1.220 -1.692 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 -5.324 0.555 1.273 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -4.833 0.710 -0.032 0.00 0.00 +0.052 A ATOM 13 C LIG 1 -5.507 0.120 -1.090 0.00 0.00 -0.007 A ATOM 14 C LIG 1 -5.277 0.086 -2.575 0.00 0.00 +0.081 C ATOM 15 C LIG 1 -3.932 -0.014 -3.266 0.00 0.00 +0.040 C ATOM 16 C LIG 1 -6.449 -0.704 -3.110 0.00 0.00 +0.228 C ATOM 17 N LIG 1 -7.214 -1.083 -2.021 0.00 0.00 -0.284 N ATOM 18 H LIG 1 -8.062 -1.620 -2.113 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 -6.657 -0.951 -4.286 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 -4.729 1.274 -3.313 0.00 0.00 +0.031 C ATOM 21 C LIG 1 -6.679 -0.604 -0.824 0.00 0.00 +0.038 A ATOM 22 C LIG 1 -7.193 -0.775 0.443 0.00 0.00 +0.027 A ATOM 23 C LIG 1 -6.498 -0.186 1.504 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 -4.993 1.031 3.583 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -4.573 1.178 2.233 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 1.685 -0.935 0.358 0.00 0.00 -0.295 N ATOM 27 H LIG 1 1.227 -1.826 0.535 0.00 0.00 +0.154 HD BRANCH 26 28 ATOM 28 C LIG 1 2.905 -0.885 1.077 0.00 0.00 +0.076 A ATOM 29 C LIG 1 3.337 -2.063 1.740 0.00 0.00 +0.141 A ATOM 30 C LIG 1 4.551 -2.079 2.437 0.00 0.00 +0.049 A ATOM 31 C LIG 1 5.349 -0.935 2.476 0.00 0.00 +0.030 A ATOM 32 C LIG 1 4.931 0.221 1.817 0.00 0.00 +0.090 A ATOM 33 C LIG 1 3.709 0.257 1.140 0.00 0.00 +0.054 A BRANCH 32 34 ATOM 34 S LIG 1 5.939 1.686 1.891 0.00 0.00 -0.001 S ATOM 35 O LIG 1 6.774 1.548 3.072 0.00 0.00 -0.169 OA ATOM 36 O LIG 1 5.067 2.836 1.748 0.00 0.00 -0.169 OA BRANCH 34 37 ATOM 37 C LIG 1 7.006 1.574 0.447 0.00 0.00 +0.130 C ATOM 38 C LIG 1 8.026 2.711 0.471 0.00 0.00 +0.032 C ATOM 39 C LIG 1 6.223 1.596 -0.861 0.00 0.00 +0.032 C ENDBRANCH 34 37 ENDBRANCH 32 34 BRANCH 29 40 ATOM 40 O LIG 1 2.478 -3.135 1.633 0.00 0.00 -0.493 OA ATOM 41 C LIG 1 2.861 -4.338 2.286 0.00 0.00 +0.277 C ENDBRANCH 29 40 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 7