REMARK Name = BDB063353 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.216 1.888 -3.427 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.439 1.534 -2.320 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -1.015 1.506 -1.026 0.00 0.00 +0.013 A ATOM 4 C LIG 1 -0.514 1.174 0.275 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -1.560 1.282 1.165 0.00 0.00 +0.121 A ATOM 6 N LIG 1 -2.663 1.687 0.459 0.00 0.00 -0.218 N ATOM 7 C LIG 1 -2.375 1.821 -0.885 0.00 0.00 +0.073 A ATOM 8 C LIG 1 -3.164 2.174 -1.992 0.00 0.00 +0.032 A ATOM 9 C LIG 1 -2.560 2.204 -3.253 0.00 0.00 +0.048 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 0.809 0.752 0.645 0.00 0.00 +0.047 A ATOM 11 C LIG 1 1.057 -0.398 1.450 0.00 0.00 +0.173 A ATOM 12 N LIG 1 2.365 -0.689 1.750 0.00 0.00 -0.253 N ATOM 13 C LIG 1 2.319 -1.800 2.541 0.00 0.00 +0.232 A ATOM 14 N LIG 1 1.073 -2.189 2.693 0.00 0.00 -0.137 NA ATOM 15 C LIG 1 3.452 0.069 1.293 0.00 0.00 +0.203 A ATOM 16 N LIG 1 3.222 1.124 0.557 0.00 0.00 -0.223 NA ATOM 17 N LIG 1 0.274 -1.304 2.002 0.00 0.00 -0.129 NA ATOM 18 C LIG 1 1.910 1.439 0.263 0.00 0.00 +0.126 A BRANCH 15 19 ATOM 19 N LIG 1 4.727 -0.318 1.634 0.00 0.00 -0.307 N ATOM 20 H LIG 1 4.898 -1.288 1.878 0.00 0.00 +0.149 HD BRANCH 19 21 ATOM 21 C LIG 1 5.895 0.293 1.018 0.00 0.00 +0.178 C BRANCH 21 22 ATOM 22 C LIG 1 7.179 -0.293 1.496 0.00 0.00 +0.122 A ATOM 23 O LIG 1 7.236 -1.657 1.563 0.00 0.00 -0.466 OA ATOM 24 C LIG 1 8.475 -1.978 2.017 0.00 0.00 +0.195 A ATOM 25 C LIG 1 9.214 -0.842 2.246 0.00 0.00 +0.041 A ATOM 26 C LIG 1 8.377 0.250 1.910 0.00 0.00 +0.046 A ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 15 19 ENDBRANCH 4 10 BRANCH 6 27 ATOM 27 S LIG 1 -4.225 1.736 1.141 0.00 0.00 +0.084 S ATOM 28 O LIG 1 -4.044 1.720 2.580 0.00 0.00 -0.148 OA ATOM 29 O LIG 1 -4.916 2.822 0.471 0.00 0.00 -0.148 OA BRANCH 27 30 ATOM 30 C LIG 1 -4.944 0.192 0.655 0.00 0.00 +0.111 A ATOM 31 C LIG 1 -6.083 0.182 -0.153 0.00 0.00 +0.029 A ATOM 32 C LIG 1 -6.639 -1.039 -0.540 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -6.061 -2.247 -0.126 0.00 0.00 -0.050 A ATOM 34 C LIG 1 -6.681 -3.557 -0.517 0.00 0.00 +0.044 C ATOM 35 C LIG 1 -4.934 -2.219 0.707 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -4.372 -1.003 1.098 0.00 0.00 +0.029 A ENDBRANCH 27 30 ENDBRANCH 6 27 BRANCH 1 38 ATOM 37 C LIG 1 0.587 1.641 -4.962 0.00 0.00 +0.277 C ATOM 38 O LIG 1 -0.779 1.956 -4.723 0.00 0.00 -0.495 OA ENDBRANCH 1 38 TORSDOF 7