REMARK Name = BDB052716 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.218 0.907 -0.272 0.00 0.00 +0.077 A ATOM 2 S LIG 1 -1.543 1.039 0.333 0.00 0.00 -0.079 S ATOM 3 C LIG 1 -1.152 -0.013 -1.005 0.00 0.00 +0.079 A ATOM 4 C LIG 1 -2.146 -0.463 -1.879 0.00 0.00 +0.102 A ATOM 5 N LIG 1 -1.851 -1.258 -2.895 0.00 0.00 -0.172 NA ATOM 6 N LIG 1 -0.485 -1.375 -2.703 0.00 0.00 -0.262 N ATOM 7 H LIG 1 0.096 -1.932 -3.329 0.00 0.00 +0.190 HD ATOM 8 C LIG 1 -0.085 -0.637 -1.585 0.00 0.00 +0.135 A ATOM 9 C LIG 1 -3.363 0.101 -1.426 0.00 0.00 +0.051 A ENDROOT BRANCH 1 12 ATOM 10 N LIG 1 -5.544 1.363 0.121 0.00 0.00 -0.304 N ATOM 11 H LIG 1 -5.743 0.624 -0.536 0.00 0.00 +0.150 HD ATOM 12 C LIG 1 -4.239 1.643 0.475 0.00 0.00 +0.251 C ATOM 13 O LIG 1 -3.987 2.453 1.365 0.00 0.00 -0.270 OA BRANCH 10 15 ATOM 14 C LIG 1 -6.875 3.431 0.308 0.00 0.00 +0.033 C ATOM 15 C LIG 1 -6.676 1.989 0.784 0.00 0.00 +0.100 C BRANCH 15 16 ATOM 16 C LIG 1 -7.913 1.132 0.578 0.00 0.00 -0.027 A ATOM 17 C LIG 1 -8.393 0.341 1.634 0.00 0.00 +0.005 A ATOM 18 C LIG 1 -9.512 -0.476 1.463 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -10.163 -0.520 0.232 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -9.693 0.249 -0.830 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -8.573 1.067 -0.660 0.00 0.00 +0.005 A ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 1 12 BRANCH 8 22 ATOM 22 N LIG 1 1.222 -0.556 -1.135 0.00 0.00 -0.266 N ATOM 23 H LIG 1 1.408 0.043 -0.339 0.00 0.00 +0.157 HD ATOM 24 C LIG 1 2.255 -1.198 -1.797 0.00 0.00 +0.249 C ATOM 25 O LIG 1 2.119 -1.850 -2.830 0.00 0.00 -0.270 OA BRANCH 24 26 ATOM 26 C LIG 1 3.609 -1.037 -1.199 0.00 0.00 +0.037 A ATOM 27 C LIG 1 3.804 -0.885 0.176 0.00 0.00 +0.015 A ATOM 28 C LIG 1 5.101 -0.736 0.690 0.00 0.00 +0.024 A ATOM 29 C LIG 1 6.231 -0.753 -0.141 0.00 0.00 +0.030 A ATOM 30 C LIG 1 6.006 -0.910 -1.520 0.00 0.00 +0.024 A ATOM 31 C LIG 1 4.717 -1.060 -2.046 0.00 0.00 +0.015 A BRANCH 29 32 ATOM 32 N LIG 1 7.542 -0.594 0.330 0.00 0.00 -0.326 N ATOM 33 C LIG 1 8.439 -1.738 0.022 0.00 0.00 +0.133 C ATOM 34 C LIG 1 9.896 -1.367 0.344 0.00 0.00 +0.178 C ATOM 35 O LIG 1 10.048 -0.936 1.705 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 9.223 0.214 1.949 0.00 0.00 +0.178 C ATOM 37 C LIG 1 7.738 -0.104 1.712 0.00 0.00 +0.133 C ENDBRANCH 29 32 ENDBRANCH 24 26 ENDBRANCH 8 22 TORSDOF 6