REMARK Name = BDB010693 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.158 -0.443 0.103 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.077 -0.036 0.574 0.00 0.00 -0.307 N ATOM 3 C LIG 1 -0.964 -1.070 0.365 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.179 -2.060 -0.210 0.00 0.00 +0.185 A ATOM 5 N LIG 1 -0.624 -3.277 -0.558 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -1.921 -3.437 -0.269 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -2.763 -2.540 0.275 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 -2.320 -1.311 0.596 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.109 -1.658 -0.383 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 14 ATOM 10 N LIG 1 5.222 -0.165 -0.069 0.00 0.00 -0.178 NA ATOM 11 C LIG 1 4.224 -0.433 -1.169 0.00 0.00 +0.131 C ATOM 12 C LIG 1 3.037 0.553 -1.088 0.00 0.00 +0.089 C ATOM 13 C LIG 1 2.192 0.524 -2.365 0.00 0.00 +0.029 C ATOM 14 N LIG 1 2.252 0.367 0.182 0.00 0.00 -0.296 N ATOM 15 C LIG 1 3.135 -0.018 1.332 0.00 0.00 +0.125 C ATOM 16 C LIG 1 4.588 0.451 1.146 0.00 0.00 +0.128 C BRANCH 10 17 ATOM 17 S LIG 1 6.314 -1.439 0.203 0.00 0.00 +0.034 S ATOM 18 O LIG 1 6.400 -2.204 -1.024 0.00 0.00 -0.158 OA ATOM 19 O LIG 1 5.958 -2.070 1.456 0.00 0.00 -0.158 OA BRANCH 17 21 ATOM 20 C LIG 1 7.909 0.410 1.546 0.00 0.00 +0.033 C ATOM 21 C LIG 1 7.894 -0.578 0.388 0.00 0.00 +0.142 C ATOM 22 C LIG 1 9.014 -1.605 0.557 0.00 0.00 +0.033 C ENDBRANCH 17 21 ENDBRANCH 10 17 ENDBRANCH 1 14 BRANCH 6 23 ATOM 23 C LIG 1 -2.482 -4.763 -0.612 0.00 0.00 +0.220 A ATOM 24 N LIG 1 -1.678 -5.697 -1.148 0.00 0.00 -0.269 N ATOM 25 H LIG 1 -0.697 -5.607 -1.355 0.00 0.00 +0.174 HD ATOM 26 C LIG 1 -2.431 -6.783 -1.361 0.00 0.00 +0.440 A ATOM 27 O LIG 1 -2.050 -7.838 -1.841 0.00 0.00 -0.221 OA ATOM 28 O LIG 1 -3.712 -6.511 -0.949 0.00 0.00 -0.295 OA ATOM 29 N LIG 1 -3.703 -5.164 -0.460 0.00 0.00 -0.051 NA ENDBRANCH 6 23 BRANCH 8 30 ATOM 30 N LIG 1 -3.181 -0.367 1.128 0.00 0.00 -0.324 N ATOM 31 H LIG 1 -2.923 0.572 0.862 0.00 0.00 +0.148 HD BRANCH 30 32 ATOM 32 C LIG 1 -4.641 -0.545 1.128 0.00 0.00 +0.072 C ATOM 33 C LIG 1 -5.091 -1.706 2.009 0.00 0.00 +0.028 C BRANCH 32 34 ATOM 34 C LIG 1 -5.242 -0.533 -0.282 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -5.383 -1.813 -1.158 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -6.677 -1.194 -1.723 0.00 0.00 +0.001 C ATOM 37 C LIG 1 -6.789 -0.406 -0.402 0.00 0.00 +0.005 C ENDBRANCH 32 34 ENDBRANCH 30 32 ENDBRANCH 8 30 BRANCH 2 38 ATOM 38 C LIG 1 -0.320 1.230 1.243 0.00 0.00 +0.128 C BRANCH 38 39 ATOM 39 C LIG 1 -0.361 2.461 0.312 0.00 0.00 +0.009 C ATOM 40 C LIG 1 -0.379 3.743 1.170 0.00 0.00 +0.005 C ATOM 41 C LIG 1 -0.918 4.933 0.386 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -2.389 4.720 -0.013 0.00 0.00 -0.014 C ATOM 43 C LIG 1 -2.731 5.568 -1.239 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -2.728 3.236 -0.241 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -1.516 2.435 -0.710 0.00 0.00 +0.005 C ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 9