REMARK Name = BDB052130 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.045 0.601 0.155 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.125 1.331 0.878 0.00 0.00 -0.291 N ATOM 3 C LIG 1 1.177 1.673 0.302 0.00 0.00 +0.132 C ATOM 4 C LIG 1 1.614 2.923 1.078 0.00 0.00 +0.031 C ATOM 5 C LIG 1 0.914 2.776 2.424 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -0.418 2.150 2.045 0.00 0.00 +0.108 C ATOM 7 O LIG 1 -0.779 0.146 -0.962 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 2.201 0.559 0.420 0.00 0.00 +0.100 A ATOM 9 S LIG 1 2.070 -0.713 1.570 0.00 0.00 -0.070 S ATOM 10 C LIG 1 3.538 -1.402 0.998 0.00 0.00 +0.040 A ATOM 11 C LIG 1 4.059 -0.604 -0.023 0.00 0.00 +0.086 A ATOM 12 C LIG 1 5.282 -0.989 -0.643 0.00 0.00 +0.009 A ATOM 13 C LIG 1 5.915 -2.168 -0.197 0.00 0.00 +0.010 A ATOM 14 C LIG 1 5.372 -2.944 0.823 0.00 0.00 +0.002 A ATOM 15 C LIG 1 4.177 -2.574 1.437 0.00 0.00 +0.017 A ATOM 16 N LIG 1 3.288 0.516 -0.323 0.00 0.00 -0.242 NA BRANCH 12 17 ATOM 17 C LIG 1 5.856 -0.172 -1.725 0.00 0.00 -0.014 A ATOM 18 C LIG 1 6.219 -0.755 -2.951 0.00 0.00 +0.028 A ATOM 19 C LIG 1 6.778 0.018 -3.971 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 7.213 -0.724 -5.462 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 6.988 1.383 -3.793 0.00 0.00 +0.020 A ATOM 22 C LIG 1 6.634 1.979 -2.585 0.00 0.00 +0.002 A ATOM 23 C LIG 1 6.075 1.207 -1.563 0.00 0.00 +0.008 A ENDBRANCH 12 17 ENDBRANCH 3 8 BRANCH 1 24 ATOM 24 C LIG 1 -2.408 0.298 0.820 0.00 0.00 +0.162 C BRANCH 24 25 ATOM 25 C LIG 1 -2.302 -0.928 1.757 0.00 0.00 +0.018 C ATOM 26 C LIG 1 -3.603 -1.145 2.543 0.00 0.00 +0.006 C ATOM 27 C LIG 1 -3.442 -2.213 3.629 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -2.389 -3.271 3.297 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -2.279 -3.503 1.798 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -1.880 -2.231 1.043 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 32 ATOM 31 C LIG 1 -4.102 1.196 -0.723 0.00 0.00 +0.230 C ATOM 32 N LIG 1 -3.387 0.111 -0.249 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -3.128 -0.574 -0.950 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 -4.096 2.296 -0.169 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 -4.870 0.922 -2.037 0.00 0.00 +0.137 C ATOM 36 C LIG 1 -3.969 1.341 -3.198 0.00 0.00 +0.034 C BRANCH 35 38 ATOM 37 C LIG 1 -6.951 1.530 -3.186 0.00 0.00 +0.101 C ATOM 38 N LIG 1 -6.161 1.632 -1.974 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 -5.981 2.611 -1.741 0.00 0.00 +0.122 HD ENDBRANCH 35 38 ENDBRANCH 31 35 ENDBRANCH 24 32 ENDBRANCH 1 24 TORSDOF 7