REMARK Name = BDB052730 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.376 -0.101 -1.429 0.00 0.00 +0.077 A ATOM 2 S LIG 1 -2.491 -0.644 -2.877 0.00 0.00 -0.079 S ATOM 3 C LIG 1 -1.131 -0.794 -1.788 0.00 0.00 +0.079 A ATOM 4 C LIG 1 -1.262 -0.475 -0.435 0.00 0.00 +0.102 A ATOM 5 N LIG 1 -0.235 -0.588 0.388 0.00 0.00 -0.172 NA ATOM 6 N LIG 1 0.722 -1.051 -0.497 0.00 0.00 -0.262 N ATOM 7 H LIG 1 1.647 -1.273 -0.142 0.00 0.00 +0.190 HD ATOM 8 C LIG 1 0.190 -1.156 -1.786 0.00 0.00 +0.135 A ATOM 9 C LIG 1 -2.602 -0.058 -0.247 0.00 0.00 +0.051 A ENDROOT BRANCH 1 12 ATOM 10 N LIG 1 -5.516 0.316 -0.440 0.00 0.00 -0.304 N ATOM 11 H LIG 1 -5.132 -0.141 0.373 0.00 0.00 +0.150 HD ATOM 12 C LIG 1 -4.784 0.250 -1.611 0.00 0.00 +0.251 C ATOM 13 O LIG 1 -5.304 0.456 -2.704 0.00 0.00 -0.270 OA BRANCH 10 14 ATOM 14 C LIG 1 -6.957 0.537 -0.448 0.00 0.00 +0.103 C BRANCH 14 15 ATOM 15 C LIG 1 -7.575 0.144 0.887 0.00 0.00 -0.027 A ATOM 16 C LIG 1 -8.741 -0.639 0.904 0.00 0.00 +0.005 A ATOM 17 C LIG 1 -9.332 -1.014 2.112 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -8.769 -0.611 3.321 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -7.616 0.170 3.322 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -7.024 0.547 2.115 0.00 0.00 +0.005 A ENDBRANCH 14 15 BRANCH 14 22 ATOM 21 C LIG 1 -6.742 3.098 -0.081 0.00 0.00 +0.006 C ATOM 22 C LIG 1 -7.360 1.962 -0.887 0.00 0.00 +0.024 C ENDBRANCH 14 22 ENDBRANCH 10 14 ENDBRANCH 1 12 BRANCH 8 23 ATOM 23 N LIG 1 0.840 -1.599 -2.928 0.00 0.00 -0.266 N ATOM 24 H LIG 1 0.260 -1.796 -3.740 0.00 0.00 +0.157 HD ATOM 25 C LIG 1 2.159 -1.949 -3.106 0.00 0.00 +0.249 C ATOM 26 O LIG 1 2.509 -2.585 -4.097 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 3.192 -1.535 -2.143 0.00 0.00 +0.037 A ATOM 28 C LIG 1 3.417 -0.183 -1.883 0.00 0.00 +0.015 A ATOM 29 C LIG 1 4.388 0.191 -0.946 0.00 0.00 +0.024 A ATOM 30 C LIG 1 5.168 -0.765 -0.275 0.00 0.00 +0.030 A ATOM 31 C LIG 1 4.925 -2.119 -0.576 0.00 0.00 +0.024 A ATOM 32 C LIG 1 3.958 -2.508 -1.508 0.00 0.00 +0.015 A BRANCH 30 33 ATOM 33 N LIG 1 6.134 -0.435 0.686 0.00 0.00 -0.327 N ATOM 34 C LIG 1 7.499 -0.926 0.375 0.00 0.00 +0.120 C ATOM 35 C LIG 1 8.442 -0.754 1.592 0.00 0.00 +0.103 C ATOM 36 N LIG 1 8.484 0.601 2.185 0.00 0.00 -0.302 NA ATOM 37 C LIG 1 9.202 1.542 1.330 0.00 0.00 +0.105 C ATOM 38 C LIG 1 7.098 1.044 2.448 0.00 0.00 +0.103 C ATOM 39 C LIG 1 6.128 0.933 1.247 0.00 0.00 +0.120 C ENDBRANCH 30 33 ENDBRANCH 25 27 ENDBRANCH 8 23 TORSDOF 7