REMARK Name = BDB014623 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.125 1.068 -3.257 0.00 0.00 +0.324 C ENDROOT BRANCH 1 3 ATOM 2 O LIG 1 1.531 -0.694 -3.199 0.00 0.00 -0.272 OA ATOM 3 C LIG 1 0.663 -0.069 -2.593 0.00 0.00 +0.251 C ATOM 4 N LIG 1 0.368 -0.286 -1.266 0.00 0.00 -0.310 N ATOM 5 H LIG 1 -0.407 0.218 -0.835 0.00 0.00 +0.149 HD BRANCH 4 6 ATOM 6 C LIG 1 0.962 -1.367 -0.500 0.00 0.00 +0.136 C BRANCH 6 7 ATOM 7 C LIG 1 2.211 -0.946 0.286 0.00 0.00 +0.145 C BRANCH 7 8 ATOM 8 O LIG 1 2.513 -1.961 1.257 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 3.472 -1.856 1.432 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 3.448 -0.747 -0.618 0.00 0.00 +0.117 C BRANCH 10 11 ATOM 11 N LIG 1 4.691 -0.590 0.181 0.00 0.00 -0.295 NA ATOM 12 C LIG 1 4.723 0.723 0.863 0.00 0.00 +0.120 C ATOM 13 C LIG 1 6.049 1.035 1.528 0.00 0.00 -0.030 A ATOM 14 C LIG 1 7.226 0.371 1.142 0.00 0.00 -0.042 A ATOM 15 C LIG 1 8.444 0.699 1.752 0.00 0.00 +0.004 A ATOM 16 C LIG 1 8.499 1.698 2.723 0.00 0.00 +0.000 A ATOM 17 C LIG 1 7.338 2.373 3.094 0.00 0.00 +0.000 A ATOM 18 C LIG 1 7.163 -0.734 0.120 0.00 0.00 +0.051 C ATOM 19 C LIG 1 6.120 2.046 2.499 0.00 0.00 +0.005 A ATOM 20 C LIG 1 5.868 -0.702 -0.701 0.00 0.00 +0.089 C ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 O LIG 1 -1.484 1.223 -2.869 0.00 0.00 -0.481 OA BRANCH 21 22 ATOM 22 C LIG 1 -2.308 0.152 -3.085 0.00 0.00 +0.147 A ATOM 23 C LIG 1 -3.262 -0.148 -2.102 0.00 0.00 +0.147 A ATOM 24 C LIG 1 -4.082 -1.276 -2.229 0.00 0.00 +0.032 A ATOM 25 C LIG 1 -3.998 -2.067 -3.374 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -3.090 -1.741 -4.379 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -2.246 -0.637 -4.236 0.00 0.00 +0.047 A BRANCH 23 28 ATOM 28 S LIG 1 -3.312 0.859 -0.642 0.00 0.00 +0.064 S ATOM 29 O LIG 1 -3.586 2.227 -1.025 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 -2.125 0.511 0.117 0.00 0.00 -0.153 OA BRANCH 28 31 ATOM 31 N LIG 1 -4.681 0.322 0.238 0.00 0.00 -0.174 NA ATOM 32 C LIG 1 -4.589 0.610 1.707 0.00 0.00 +0.130 C ATOM 33 CA LIG 1 -5.795 -0.009 2.448 0.00 0.00 +0.095 C ATOM 34 N LIG 1 -7.114 0.443 1.913 0.00 0.00 -0.309 NA ATOM 35 H LIG 1 -7.185 1.454 2.048 0.00 0.00 +0.122 HD ATOM 36 C LIG 1 -7.160 0.168 0.463 0.00 0.00 +0.098 C ATOM 37 C LIG 1 -5.992 0.809 -0.311 0.00 0.00 +0.124 C BRANCH 33 38 ATOM 38 C LIG 1 -5.733 0.321 3.949 0.00 0.00 +0.175 C BRANCH 38 39 ATOM 39 O LIG 1 -6.878 -0.217 4.609 0.00 0.00 -0.393 OA ATOM 40 H LIG 1 -7.599 -0.175 3.947 0.00 0.00 +0.209 HD ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 28 31 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 12