REMARK Name = BDB064485 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.670 -1.256 -2.567 0.00 0.00 +0.028 C ATOM 2 C LIG 1 1.823 -1.046 -1.919 0.00 0.00 +0.079 C ATOM 3 C LIG 1 3.144 -1.430 -2.495 0.00 0.00 +0.276 C ATOM 4 O LIG 1 3.272 -1.943 -3.597 0.00 0.00 -0.267 OA ATOM 5 N LIG 1 4.180 -1.133 -1.639 0.00 0.00 -0.154 NA ATOM 6 C LIG 1 3.797 -0.596 -0.532 0.00 0.00 +0.156 C ATOM 7 S LIG 1 2.063 -0.357 -0.365 0.00 0.00 -0.051 S ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -2.357 0.722 -1.468 0.00 0.00 +0.162 A ATOM 9 C LIG 1 -3.232 -0.319 -1.096 0.00 0.00 +0.162 A ATOM 10 C LIG 1 -2.819 -1.648 -1.226 0.00 0.00 +0.050 A ATOM 11 C LIG 1 -1.542 -1.946 -1.709 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -0.665 -0.920 -2.063 0.00 0.00 -0.020 A ATOM 13 C LIG 1 -1.079 0.413 -1.948 0.00 0.00 +0.057 A BRANCH 8 15 ATOM 14 C LIG 1 -2.036 3.070 -1.783 0.00 0.00 +0.277 C ATOM 15 O LIG 1 -2.840 1.998 -1.311 0.00 0.00 -0.491 OA ENDBRANCH 8 15 BRANCH 9 16 ATOM 16 O LIG 1 -4.467 0.069 -0.639 0.00 0.00 -0.484 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.313 -0.932 -0.077 0.00 0.00 +0.264 C BRANCH 17 18 ATOM 18 C LIG 1 -6.553 -0.297 0.513 0.00 0.00 -0.010 A ATOM 19 C LIG 1 -6.503 0.957 1.137 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -7.647 1.514 1.714 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -8.860 0.817 1.699 0.00 0.00 -0.050 A ATOM 22 C LIG 1 -10.096 1.430 2.288 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -8.915 -0.435 1.078 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -7.771 -0.991 0.500 0.00 0.00 +0.007 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 9 16 ENDBRANCH 1 12 BRANCH 6 25 ATOM 25 N LIG 1 4.523 -0.171 0.542 0.00 0.00 -0.296 N ATOM 26 H LIG 1 3.979 0.218 1.301 0.00 0.00 +0.154 HD BRANCH 25 27 ATOM 27 C LIG 1 5.903 -0.269 0.783 0.00 0.00 +0.033 A ATOM 28 C LIG 1 6.423 0.346 1.938 0.00 0.00 +0.025 A ATOM 29 C LIG 1 7.790 0.310 2.231 0.00 0.00 +0.030 A ATOM 30 C LIG 1 8.661 -0.339 1.358 0.00 0.00 +0.105 A ATOM 31 C LIG 1 8.174 -0.962 0.210 0.00 0.00 +0.030 A ATOM 32 C LIG 1 6.803 -0.915 -0.074 0.00 0.00 +0.025 A BRANCH 30 33 ATOM 33 S LIG 1 10.393 -0.400 1.728 0.00 0.00 +0.056 S ATOM 34 O LIG 1 10.567 -0.170 3.142 0.00 0.00 -0.153 OA ATOM 35 O LIG 1 10.968 -1.537 1.046 0.00 0.00 -0.153 OA BRANCH 33 36 ATOM 36 N LIG 1 10.959 0.959 0.910 0.00 0.00 -0.204 NA ATOM 37 H LIG 1 10.213 1.552 0.547 0.00 0.00 +0.144 HD ATOM 38 H LIG 1 11.598 0.657 0.172 0.00 0.00 +0.144 HD ENDBRANCH 33 36 ENDBRANCH 30 33 ENDBRANCH 25 27 ENDBRANCH 6 25 TORSDOF 9