REMARK Name = BDB033354 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.331 -2.210 -0.371 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -0.977 -2.621 -0.626 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.656 -1.126 -0.897 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.173 -0.847 -2.158 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.652 -0.600 -1.822 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.025 -1.312 -0.611 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.348 -0.805 0.583 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.103 -0.371 0.314 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.183 -0.996 -1.114 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.747 -2.628 -0.422 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.435 -3.078 -0.292 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.170 -4.383 -0.055 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -4.213 -5.214 0.061 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.506 -4.881 -0.048 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.744 -3.577 -0.271 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -5.030 -1.296 -0.583 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -7.077 -0.281 -1.317 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.893 -0.972 -1.605 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -5.551 -1.235 -2.937 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -6.406 -0.823 -3.964 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -7.585 -0.148 -3.658 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -8.383 0.258 -4.655 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -7.938 0.122 -2.342 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.978 1.018 0.794 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -7.496 -0.063 0.073 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -8.316 -0.869 0.504 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -8.934 1.508 2.285 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -7.432 1.220 2.190 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -7.019 0.066 3.107 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -6.045 2.012 0.212 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -6.703 3.387 0.084 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -4.721 2.083 0.979 0.00 0.00 +0.028 C ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 33 ATOM 33 C LIG 1 3.458 -1.574 -0.446 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 C LIG 1 4.394 -0.491 0.150 0.00 0.00 +0.132 C ATOM 35 O LIG 1 5.732 -1.033 0.253 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 6.581 -0.669 -0.838 0.00 0.00 +0.179 C ATOM 37 C LIG 1 6.871 0.847 -0.801 0.00 0.00 +0.094 C ATOM 38 C LIG 1 5.643 1.636 -0.311 0.00 0.00 +0.024 C ATOM 39 C LIG 1 4.364 0.856 -0.592 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 40 N LIG 1 7.993 1.187 0.084 0.00 0.00 -0.222 NA ATOM 41 H LIG 1 8.131 0.401 0.720 0.00 0.00 +0.139 HD BRANCH 40 42 ATOM 42 S LIG 1 9.527 1.482 -0.575 0.00 0.00 +0.136 S ATOM 43 O LIG 1 9.765 0.292 -1.364 0.00 0.00 -0.227 OA ATOM 44 N LIG 1 9.406 2.916 -1.083 0.00 0.00 -0.235 NA ATOM 45 H LIG 1 8.580 3.020 -1.669 0.00 0.00 +0.199 HD BRANCH 42 46 ATOM 46 C LIG 1 10.701 1.498 0.753 0.00 0.00 +0.062 A ATOM 47 C LIG 1 11.967 0.941 0.552 0.00 0.00 +0.019 A ATOM 48 C LIG 1 12.885 0.923 1.601 0.00 0.00 +0.001 A ATOM 49 C LIG 1 12.537 1.465 2.841 0.00 0.00 +0.000 A ATOM 50 C LIG 1 11.274 2.025 3.036 0.00 0.00 +0.001 A ATOM 51 C LIG 1 10.346 2.040 1.991 0.00 0.00 +0.019 A ENDBRANCH 42 46 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 11