REMARK Name = BDB031409 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.276 -0.602 -0.393 0.00 0.00 -0.016 A ATOM 2 C LIG 1 3.724 0.638 -0.036 0.00 0.00 +0.020 A ATOM 3 C LIG 1 2.346 0.740 0.077 0.00 0.00 +0.045 A ATOM 4 C LIG 1 1.555 1.900 0.466 0.00 0.00 +0.250 C ATOM 5 N LIG 1 0.210 1.547 0.410 0.00 0.00 -0.256 N ATOM 6 C LIG 1 0.033 0.119 0.081 0.00 0.00 +0.192 C ATOM 7 O LIG 1 2.041 2.962 0.809 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.480 -0.321 -0.132 0.00 0.00 +0.019 A ATOM 9 C LIG 1 2.002 -1.562 -0.465 0.00 0.00 +0.009 A ATOM 10 C LIG 1 3.391 -1.695 -0.594 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.735 -0.181 -1.219 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -0.677 0.703 -2.314 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -1.328 0.415 -3.518 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.030 -0.777 -3.655 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -2.838 -1.132 -5.131 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.071 -1.691 -2.607 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.418 -1.400 -1.405 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 6.603 0.459 -0.731 0.00 0.00 +0.046 C ATOM 19 C LIG 1 5.781 -0.822 -0.535 0.00 0.00 +0.085 C ATOM 20 C LIG 1 6.322 -1.596 0.672 0.00 0.00 +0.046 C BRANCH 19 21 ATOM 21 O LIG 1 6.015 -1.624 -1.701 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 5.488 -1.237 -2.421 0.00 0.00 +0.211 HD ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 6 23 ATOM 23 O LIG 1 -0.353 -0.665 1.221 0.00 0.00 -0.346 OA BRANCH 23 24 ATOM 24 C LIG 1 -1.673 -0.509 1.722 0.00 0.00 +0.186 C BRANCH 24 25 ATOM 25 C LIG 1 -2.092 -1.780 2.432 0.00 0.00 +0.193 C BRANCH 25 26 ATOM 26 S LIG 1 -3.788 -1.691 2.969 0.00 0.00 -0.032 S ATOM 27 O LIG 1 -4.041 -2.846 3.807 0.00 0.00 -0.175 OA ATOM 28 O LIG 1 -4.040 -0.349 3.459 0.00 0.00 -0.175 OA ATOM 29 C LIG 1 -4.725 -1.910 1.472 0.00 0.00 +0.194 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 5 30 ATOM 30 C LIG 1 -0.743 2.447 1.056 0.00 0.00 +0.166 C BRANCH 30 31 ATOM 31 C LIG 1 -2.169 2.489 0.551 0.00 0.00 +0.059 A ATOM 32 N LIG 1 -2.380 2.599 -0.781 0.00 0.00 -0.257 NA ATOM 33 C LIG 1 -3.663 2.663 -1.219 0.00 0.00 +0.131 A ATOM 34 C LIG 1 -4.763 2.636 -0.381 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 -6.357 2.697 -1.010 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 -4.542 2.558 0.986 0.00 0.00 +0.023 A ATOM 37 C LIG 1 -3.231 2.498 1.460 0.00 0.00 +0.026 A ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 9