REMARK Name = BDB007901 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.865 -1.543 -1.023 0.00 0.00 -0.037 A ATOM 2 C LIG 1 -0.231 -1.890 -1.824 0.00 0.00 +0.004 A ATOM 3 C LIG 1 -1.445 -1.210 -1.696 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -1.584 -0.170 -0.771 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -0.485 0.183 0.022 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.729 -0.495 -0.104 0.00 0.00 +0.004 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 2.182 -2.268 -1.167 0.00 0.00 +0.155 C BRANCH 7 8 ATOM 8 C LIG 1 3.148 -1.614 -2.132 0.00 0.00 +0.312 C ATOM 9 O LIG 1 2.929 -0.627 -2.820 0.00 0.00 -0.250 OA BRANCH 8 10 ATOM 10 O LIG 1 4.323 -2.311 -2.119 0.00 0.00 -0.460 OA BRANCH 10 11 ATOM 11 C LIG 1 5.368 -1.783 -2.944 0.00 0.00 +0.267 C BRANCH 11 15 ATOM 12 C LIG 1 8.008 0.574 -0.450 0.00 0.00 -0.027 A ATOM 13 C LIG 1 6.964 1.181 -1.161 0.00 0.00 +0.005 A ATOM 14 C LIG 1 6.116 0.420 -1.968 0.00 0.00 +0.007 A ATOM 15 C LIG 1 6.302 -0.962 -2.093 0.00 0.00 -0.010 A ATOM 16 C LIG 1 7.343 -1.571 -1.383 0.00 0.00 +0.007 A ATOM 17 C LIG 1 8.193 -0.810 -0.575 0.00 0.00 +0.005 A BRANCH 12 18 ATOM 18 C LIG 1 8.920 1.388 0.427 0.00 0.00 +0.200 C BRANCH 18 20 ATOM 19 C LIG 1 7.345 0.428 2.588 0.00 0.00 +0.194 C ATOM 20 S LIG 1 8.094 1.903 1.931 0.00 0.00 -0.030 S ATOM 21 O LIG 1 7.030 2.832 1.597 0.00 0.00 -0.174 OA ATOM 22 O LIG 1 9.130 2.300 2.869 0.00 0.00 -0.174 OA ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 23 ATOM 23 C LIG 1 -2.902 0.561 -0.621 0.00 0.00 +0.060 C BRANCH 23 24 ATOM 24 C LIG 1 -3.683 0.114 0.624 0.00 0.00 +0.159 C BRANCH 24 25 ATOM 25 C LIG 1 -4.249 -1.292 0.543 0.00 0.00 +0.318 C ATOM 26 O LIG 1 -4.459 -2.037 1.490 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 O LIG 1 -4.606 -1.692 -0.695 0.00 0.00 -0.480 OA ATOM 28 H LIG 1 -4.947 -2.600 -0.548 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 BRANCH 24 29 ATOM 29 S LIG 1 -5.006 1.320 1.077 0.00 0.00 -0.145 S BRANCH 29 30 ATOM 30 C LIG 1 -6.208 1.113 -0.290 0.00 0.00 +0.074 C BRANCH 30 31 ATOM 31 C LIG 1 -7.357 0.149 0.033 0.00 0.00 +0.046 C BRANCH 31 32 ATOM 32 C LIG 1 -8.311 0.650 1.092 0.00 0.00 -0.046 A ATOM 33 C LIG 1 -8.221 0.175 2.410 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -9.096 0.644 3.390 0.00 0.00 +0.038 A ATOM 35 C LIG 1 -10.060 1.586 3.054 0.00 0.00 +0.123 A ATOM 36 F LIG 1 -10.901 2.035 3.995 0.00 0.00 -0.205 F ATOM 37 C LIG 1 -10.165 2.070 1.756 0.00 0.00 +0.038 A ATOM 38 C LIG 1 -9.290 1.604 0.774 0.00 0.00 +0.006 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 24 29 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 15