REMARK Name = BDB009801 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.932 -2.141 -0.986 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -1.594 -2.218 -0.225 0.00 0.00 +0.055 C ATOM 3 C LIG 1 -0.423 -1.653 -1.055 0.00 0.00 +0.223 C ATOM 4 O LIG 1 0.341 -2.409 -1.656 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 -0.275 -0.260 -1.092 0.00 0.00 -0.288 N ATOM 6 C LIG 1 -1.315 0.576 -0.444 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -1.520 0.100 1.024 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -1.666 -1.444 1.120 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -1.255 2.086 -0.667 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.818 2.624 -1.842 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.840 4.002 -2.071 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.303 4.867 -1.125 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.318 6.563 -1.407 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.755 4.364 0.051 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.739 2.985 0.279 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -2.642 0.768 1.812 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.414 1.115 3.156 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.418 1.721 3.913 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -3.115 2.145 5.553 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.663 1.983 3.351 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.906 1.636 2.023 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.905 1.030 1.260 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 1.048 0.250 -1.550 0.00 0.00 +0.099 C BRANCH 23 24 ATOM 24 C LIG 1 0.905 1.140 -2.770 0.00 0.00 +0.011 C ATOM 25 C LIG 1 1.424 2.559 -2.875 0.00 0.00 +0.006 C ATOM 26 C LIG 1 2.130 1.456 -3.604 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.958 0.800 -0.418 0.00 0.00 +0.154 C BRANCH 27 28 ATOM 28 N LIG 1 2.201 -0.194 0.681 0.00 0.00 -0.206 N BRANCH 28 29 ATOM 29 C LIG 1 2.917 -1.409 0.361 0.00 0.00 +0.051 A ATOM 30 C LIG 1 2.509 -2.607 0.951 0.00 0.00 +0.025 A ATOM 31 C LIG 1 3.198 -3.794 0.699 0.00 0.00 +0.002 A ATOM 32 C LIG 1 4.317 -3.787 -0.129 0.00 0.00 +0.000 A ATOM 33 C LIG 1 4.751 -2.592 -0.699 0.00 0.00 +0.002 A ATOM 34 C LIG 1 4.059 -1.404 -0.449 0.00 0.00 +0.025 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 S LIG 1 2.509 0.451 2.235 0.00 0.00 +0.043 S ATOM 36 O LIG 1 1.626 1.584 2.428 0.00 0.00 -0.155 OA ATOM 37 O LIG 1 2.535 -0.616 3.213 0.00 0.00 -0.155 OA ATOM 38 C LIG 1 4.164 1.092 2.064 0.00 0.00 +0.218 C ENDBRANCH 28 35 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 39 ATOM 39 C LIG 1 -1.290 -3.705 0.123 0.00 0.00 +0.136 C BRANCH 39 40 ATOM 40 C LIG 1 -1.205 -4.645 -1.057 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -1.889 -4.634 -2.066 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -0.296 -5.623 -0.862 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -0.309 -6.118 -1.707 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 11