REMARK Name = BDB063462 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.484 -1.532 0.193 0.00 0.00 -0.023 C ATOM 2 C LIG 1 1.135 -1.176 1.551 0.00 0.00 +0.026 C ATOM 3 C LIG 1 1.889 0.159 1.533 0.00 0.00 +0.107 C ATOM 4 N LIG 1 2.713 0.297 0.332 0.00 0.00 -0.310 N ATOM 5 C LIG 1 2.920 -0.903 -0.473 0.00 0.00 +0.107 C ATOM 6 C LIG 1 1.567 -1.468 -0.928 0.00 0.00 +0.026 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 3.640 1.302 0.240 0.00 0.00 +0.162 A ATOM 8 S LIG 1 3.558 2.759 1.179 0.00 0.00 -0.052 S ATOM 9 C LIG 1 4.983 3.354 0.432 0.00 0.00 +0.042 A ATOM 10 C LIG 1 5.431 2.413 -0.491 0.00 0.00 +0.080 A ATOM 11 C LIG 1 6.597 2.689 -1.234 0.00 0.00 +0.030 A ATOM 12 C LIG 1 7.279 3.895 -1.034 0.00 0.00 +0.022 A ATOM 13 C LIG 1 6.808 4.817 -0.105 0.00 0.00 +0.042 A ATOM 14 CL LIG 1 7.661 6.295 0.128 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 5.656 4.569 0.645 0.00 0.00 +0.037 A ATOM 16 N LIG 1 4.663 1.269 -0.587 0.00 0.00 -0.225 NA ENDBRANCH 4 7 BRANCH 1 17 ATOM 17 C LIG 1 -0.227 -2.928 0.226 0.00 0.00 +0.010 C BRANCH 17 19 ATOM 18 C LIG 1 1.822 -4.517 0.397 0.00 0.00 +0.007 C ATOM 19 C LIG 1 0.407 -4.191 0.860 0.00 0.00 -0.017 C ATOM 20 C LIG 1 0.299 -4.232 2.386 0.00 0.00 +0.007 C ENDBRANCH 17 19 ENDBRANCH 1 17 BRANCH 1 21 ATOM 21 C LIG 1 -0.614 -0.444 -0.108 0.00 0.00 +0.048 C BRANCH 21 22 ATOM 22 C LIG 1 -1.523 -0.698 -1.319 0.00 0.00 +0.229 C BRANCH 22 23 ATOM 23 O LIG 1 -2.393 0.420 -1.522 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 -3.620 0.420 -0.920 0.00 0.00 +0.122 A ATOM 25 C LIG 1 -4.465 1.457 -1.335 0.00 0.00 +0.050 A ATOM 26 C LIG 1 -5.755 1.603 -0.803 0.00 0.00 -0.032 A ATOM 27 C LIG 1 -6.195 0.683 0.156 0.00 0.00 +0.024 A ATOM 28 C LIG 1 -5.352 -0.346 0.573 0.00 0.00 +0.045 A ATOM 29 CL LIG 1 -5.899 -1.462 1.767 0.00 0.00 -0.083 Cl ATOM 30 C LIG 1 -4.067 -0.481 0.044 0.00 0.00 +0.065 A BRANCH 26 31 ATOM 31 C LIG 1 -6.657 2.718 -1.271 0.00 0.00 +0.155 C BRANCH 31 32 ATOM 32 C LIG 1 -7.689 2.298 -2.300 0.00 0.00 +0.309 C ATOM 33 O LIG 1 -7.901 1.158 -2.681 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -8.407 3.351 -2.768 0.00 0.00 -0.480 OA ATOM 35 H LIG 1 -8.152 4.213 -2.389 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 26 31 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 10