REMARK Name = BDB059875 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.193 -1.737 -0.958 0.00 0.00 +0.247 C ATOM 2 N LIG 1 3.278 -1.928 0.079 0.00 0.00 -0.297 N ATOM 3 C LIG 1 2.164 -2.853 -0.144 0.00 0.00 +0.120 C ATOM 4 C LIG 1 0.895 -2.399 0.597 0.00 0.00 +0.093 C ATOM 5 C LIG 1 1.174 -2.124 2.090 0.00 0.00 +0.016 C ATOM 6 C LIG 1 2.650 -2.253 2.462 0.00 0.00 +0.020 C ATOM 7 C LIG 1 3.531 -1.514 1.460 0.00 0.00 +0.108 C ATOM 8 O LIG 1 4.130 -2.315 -2.040 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 7.477 0.969 -0.434 0.00 0.00 +0.034 A ATOM 10 C LIG 1 6.165 1.417 -0.255 0.00 0.00 +0.024 A ATOM 11 C LIG 1 5.085 0.542 -0.424 0.00 0.00 +0.015 A ATOM 12 C LIG 1 5.317 -0.794 -0.756 0.00 0.00 +0.037 A ATOM 13 C LIG 1 6.620 -1.246 -0.969 0.00 0.00 +0.015 A ATOM 14 C LIG 1 7.695 -0.367 -0.802 0.00 0.00 +0.024 A BRANCH 9 16 ATOM 15 C LIG 1 8.650 3.096 0.142 0.00 0.00 +0.241 C ATOM 16 N LIG 1 8.614 1.789 -0.288 0.00 0.00 -0.282 N ATOM 17 H LIG 1 9.504 1.347 -0.473 0.00 0.00 +0.155 HD ATOM 18 O LIG 1 7.717 3.771 0.558 0.00 0.00 -0.271 OA BRANCH 15 20 ATOM 19 C LIG 1 10.980 3.428 -0.739 0.00 0.00 +0.013 C ATOM 20 C LIG 1 10.015 3.694 0.152 0.00 0.00 +0.060 C ENDBRANCH 15 20 ENDBRANCH 9 16 ENDBRANCH 1 12 BRANCH 4 21 ATOM 21 C LIG 1 -0.197 -3.451 0.440 0.00 0.00 +0.223 C ATOM 22 N LIG 1 -1.497 -3.247 0.768 0.00 0.00 -0.264 N ATOM 23 H LIG 1 -2.048 -4.096 0.729 0.00 0.00 +0.157 HD ATOM 24 O LIG 1 0.094 -4.594 0.066 0.00 0.00 -0.275 OA BRANCH 22 25 ATOM 25 C LIG 1 -2.260 -2.159 1.089 0.00 0.00 +0.165 A ATOM 26 S LIG 1 -1.735 -0.548 0.976 0.00 0.00 -0.046 S ATOM 27 C LIG 1 -3.273 -0.001 1.479 0.00 0.00 +0.067 A ATOM 28 C LIG 1 -4.090 -1.089 1.694 0.00 0.00 +0.135 A ATOM 29 N LIG 1 -3.509 -2.323 1.460 0.00 0.00 -0.232 NA BRANCH 27 30 ATOM 30 S LIG 1 -3.682 1.687 1.694 0.00 0.00 -0.107 S BRANCH 30 31 ATOM 31 C LIG 1 -3.905 2.207 -0.039 0.00 0.00 +0.170 C BRANCH 31 32 ATOM 32 C LIG 1 -5.056 1.528 -0.686 0.00 0.00 +0.206 A ATOM 33 O LIG 1 -6.301 2.030 -0.419 0.00 0.00 -0.443 OA ATOM 34 C LIG 1 -7.155 1.212 -1.113 0.00 0.00 +0.131 A ATOM 35 C LIG 1 -6.381 0.277 -1.765 0.00 0.00 +0.156 A ATOM 36 N LIG 1 -5.053 0.484 -1.493 0.00 0.00 -0.221 NA BRANCH 34 37 ATOM 37 C LIG 1 -8.624 1.505 -1.008 0.00 0.00 +0.022 C ATOM 38 C LIG 1 -8.912 2.913 -1.558 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -9.447 0.484 -1.815 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -9.063 1.433 0.466 0.00 0.00 +0.019 C ENDBRANCH 34 37 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 22 25 ENDBRANCH 4 21 TORSDOF 9