REMARK Name = BDB028851 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.188 -1.388 -2.378 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -0.942 -0.464 -2.337 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.282 0.163 -1.165 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -0.627 -0.013 -0.131 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -1.707 -0.524 -3.571 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -0.819 -1.303 -4.543 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.055 -2.246 -3.615 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 2.619 -1.323 -2.089 0.00 0.00 -0.310 N ATOM 9 H LIG 1 2.464 -2.134 -1.503 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 1.514 -0.613 -2.513 0.00 0.00 +0.234 C ATOM 11 O LIG 1 1.587 0.507 -3.017 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 3.920 -0.698 -1.994 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 4.709 0.476 2.099 0.00 0.00 -0.010 A ATOM 14 C LIG 1 5.374 -0.620 1.533 0.00 0.00 +0.009 A ATOM 15 C LIG 1 5.126 -0.998 0.210 0.00 0.00 +0.006 A ATOM 16 C LIG 1 4.211 -0.284 -0.573 0.00 0.00 -0.030 A ATOM 17 C LIG 1 3.544 0.810 -0.005 0.00 0.00 +0.006 A ATOM 18 C LIG 1 3.790 1.186 1.318 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 4.277 -1.263 4.787 0.00 0.00 +0.067 C ATOM 20 C LIG 1 4.801 0.123 4.661 0.00 0.00 +0.053 A ATOM 21 C LIG 1 4.963 0.852 3.489 0.00 0.00 +0.042 A ATOM 22 S LIG 1 5.584 2.411 3.864 0.00 0.00 -0.075 S ATOM 23 C LIG 1 5.592 1.996 5.523 0.00 0.00 +0.156 A ATOM 24 N LIG 1 5.170 0.789 5.822 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 -1.553 -2.045 -5.501 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -2.078 -1.416 -6.026 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -2.538 1.073 -1.148 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 C LIG 1 -2.204 2.596 -1.115 0.00 0.00 -0.011 C ATOM 29 C LIG 1 -1.340 3.004 0.094 0.00 0.00 +0.013 C ATOM 30 C LIG 1 -1.459 3.004 -2.400 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -3.522 3.400 -1.058 0.00 0.00 +0.013 C ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 N LIG 1 -3.273 0.630 0.043 0.00 0.00 -0.299 N ATOM 33 H LIG 1 -2.752 0.713 0.910 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -4.080 -0.483 -0.065 0.00 0.00 +0.246 C ATOM 35 O LIG 1 -4.514 -0.939 -1.113 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -4.344 -1.180 1.205 0.00 0.00 +0.054 A ATOM 37 C LIG 1 -3.864 -2.480 1.408 0.00 0.00 +0.064 A ATOM 38 C LIG 1 -4.138 -3.120 2.624 0.00 0.00 +0.019 A ATOM 39 C LIG 1 -4.878 -2.467 3.615 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -5.346 -1.169 3.403 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -5.079 -0.520 2.198 0.00 0.00 +0.014 A BRANCH 37 42 ATOM 42 C LIG 1 -3.054 -3.149 0.429 0.00 0.00 +0.100 C ATOM 43 N LIG 1 -2.368 -3.706 -0.324 0.00 0.00 -0.191 NA ENDBRANCH 37 42 ENDBRANCH 34 36 ENDBRANCH 27 32 ENDBRANCH 3 27 TORSDOF 10