REMARK Name = BDB036695 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.140 -2.150 3.650 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -0.545 -3.076 3.783 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 2.378 1.185 1.394 0.00 0.00 +0.142 A ATOM 4 C LIG 1 2.931 0.624 0.214 0.00 0.00 +0.078 A ATOM 5 C LIG 1 2.717 -0.730 -0.074 0.00 0.00 +0.076 A ATOM 6 C LIG 1 1.945 -1.457 0.829 0.00 0.00 +0.171 A ATOM 7 C LIG 1 1.369 -0.941 1.976 0.00 0.00 +0.068 A ATOM 8 C LIG 1 0.670 -2.052 2.523 0.00 0.00 +0.188 A ATOM 9 N LIG 1 0.857 -3.156 1.791 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 1.638 -2.774 0.719 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 1.599 0.415 2.276 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 2.419 3.047 2.886 0.00 0.00 +0.277 C ATOM 13 O LIG 1 2.649 2.526 1.579 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 3.709 1.470 -0.621 0.00 0.00 -0.297 N ATOM 15 H LIG 1 3.552 2.445 -0.356 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 4.660 1.145 -1.526 0.00 0.00 +0.119 A ATOM 17 N LIG 1 5.122 2.094 -2.404 0.00 0.00 -0.264 N ATOM 18 H LIG 1 4.814 3.054 -2.489 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 6.071 1.651 -3.248 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 6.240 0.384 -2.870 0.00 0.00 +0.068 A ATOM 21 C LIG 1 5.390 0.012 -1.811 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 7.265 -0.570 -3.537 0.00 0.00 +0.040 C ATOM 23 C LIG 1 8.432 -1.074 -2.727 0.00 0.00 +0.010 C ATOM 24 C LIG 1 8.659 -0.072 -3.821 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 4 14 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 S LIG 1 -1.238 -0.966 4.121 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -0.456 0.112 4.690 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.239 -1.635 4.931 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.042 -0.465 2.608 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.136 0.884 2.244 0.00 0.00 +0.152 A ATOM 30 C LIG 1 -2.754 1.215 1.026 0.00 0.00 +0.071 A ATOM 31 C LIG 1 -3.291 0.248 0.162 0.00 0.00 +0.044 A ATOM 32 C LIG 1 -3.198 -1.087 0.567 0.00 0.00 +0.071 A ATOM 33 C LIG 1 -2.585 -1.459 1.774 0.00 0.00 +0.152 A BRANCH 31 34 ATOM 34 N LIG 1 -3.909 0.630 -1.075 0.00 0.00 -0.265 N ATOM 35 C LIG 1 -4.910 -0.164 -1.852 0.00 0.00 +0.043 C ATOM 36 C LIG 1 -5.940 -1.070 -1.145 0.00 0.00 +0.026 C ATOM 37 C LIG 1 -5.670 -2.142 -2.221 0.00 0.00 +0.004 C ATOM 38 C LIG 1 -4.378 -1.399 -2.615 0.00 0.00 +0.026 C ATOM 39 C LIG 1 -5.561 0.900 -2.738 0.00 0.00 +0.035 C ATOM 40 C LIG 1 -4.442 1.894 -2.993 0.00 0.00 +0.098 C ATOM 41 C LIG 1 -3.624 1.851 -1.727 0.00 0.00 +0.220 C ATOM 42 O LIG 1 -2.825 2.725 -1.426 0.00 0.00 -0.275 OA ENDBRANCH 31 34 BRANCH 29 43 ATOM 43 O LIG 1 -1.637 1.821 3.104 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -1.729 3.197 2.752 0.00 0.00 +0.277 C ENDBRANCH 29 43 BRANCH 33 45 ATOM 45 O LIG 1 -2.495 -2.760 2.199 0.00 0.00 -0.493 OA ATOM 46 C LIG 1 -2.770 -3.797 1.262 0.00 0.00 +0.277 C ENDBRANCH 33 45 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 10