REMARK Name = BDB044960 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.361 -3.371 -0.321 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -0.547 -2.678 0.789 0.00 0.00 +0.055 C ATOM 3 C LIG 1 0.439 -1.708 0.133 0.00 0.00 +0.223 C ATOM 4 O LIG 1 1.644 -1.955 0.076 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 -0.094 -0.572 -0.471 0.00 0.00 -0.288 N ATOM 6 C LIG 1 -1.453 -0.084 -0.126 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -1.933 -0.526 1.296 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -1.449 -1.911 1.764 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -1.604 1.440 -0.221 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -2.595 1.995 -1.049 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.780 3.378 -1.114 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.983 4.220 -0.344 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.212 5.923 -0.423 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.007 3.691 0.496 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.823 2.308 0.563 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -3.447 -0.393 1.457 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.339 -1.200 0.733 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.718 -1.043 0.886 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.792 -2.042 -0.015 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -6.230 -0.085 1.756 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.356 0.723 2.480 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.976 0.570 2.332 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 0.712 -0.023 -1.620 0.00 0.00 +0.102 C BRANCH 23 24 ATOM 24 C LIG 1 -0.175 0.324 -2.802 0.00 0.00 +0.011 C ATOM 25 C LIG 1 0.411 0.515 -4.185 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -0.226 1.675 -3.479 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.698 1.030 -1.118 0.00 0.00 +0.207 C BRANCH 27 28 ATOM 28 S LIG 1 3.201 1.114 -2.084 0.00 0.00 +0.031 S ATOM 29 O LIG 1 3.632 -0.199 -2.506 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 3.088 2.205 -3.028 0.00 0.00 -0.158 OA BRANCH 28 31 ATOM 31 N LIG 1 4.305 1.661 -0.936 0.00 0.00 -0.194 NA ATOM 32 H LIG 1 4.921 2.370 -1.336 0.00 0.00 +0.148 HD BRANCH 31 33 ATOM 33 C LIG 1 4.974 0.639 -0.125 0.00 0.00 +0.109 C BRANCH 33 34 ATOM 34 C LIG 1 5.667 1.331 1.008 0.00 0.00 +0.005 C ATOM 35 C LIG 1 6.910 0.740 1.621 0.00 0.00 +0.005 C ATOM 36 C LIG 1 7.004 1.998 0.802 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 37 ATOM 37 C LIG 1 0.276 -3.751 1.550 0.00 0.00 +0.136 C BRANCH 37 38 ATOM 38 C LIG 1 -0.559 -4.747 2.303 0.00 0.00 +0.306 C ATOM 39 O LIG 1 -1.056 -4.582 3.404 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 -0.754 -5.891 1.623 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 -1.297 -6.443 2.224 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 12