REMARK Name = BDB009843 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.127 -2.014 0.734 0.00 0.00 +0.058 C ATOM 2 C LIG 1 0.202 -1.257 0.915 0.00 0.00 +0.223 C ATOM 3 O LIG 1 1.209 -1.869 1.275 0.00 0.00 -0.275 OA ATOM 4 N LIG 1 0.210 0.134 0.772 0.00 0.00 -0.288 N ATOM 5 C LIG 1 -0.806 0.847 -0.055 0.00 0.00 +0.114 C ATOM 6 C LIG 1 -2.122 0.077 -0.327 0.00 0.00 +0.045 C ATOM 7 C LIG 1 -1.839 -1.415 -0.497 0.00 0.00 +0.027 C ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -1.131 2.236 0.505 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -1.583 2.409 1.823 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -1.883 3.683 2.312 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.737 4.794 1.485 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -2.104 6.362 2.089 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -1.296 4.643 0.173 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.995 3.370 -0.316 0.00 0.00 +0.007 A ENDBRANCH 5 8 BRANCH 6 15 ATOM 15 C LIG 1 -2.883 0.616 -1.536 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -4.164 1.164 -1.360 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -4.870 1.676 -2.449 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -6.436 2.349 -2.213 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -4.317 1.647 -3.727 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -3.048 1.102 -3.917 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -2.336 0.589 -2.831 0.00 0.00 +0.004 A ENDBRANCH 6 15 BRANCH 1 23 ATOM 22 C LIG 1 -0.361 -4.424 1.518 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -0.851 -3.515 0.392 0.00 0.00 +0.013 C ENDBRANCH 1 23 BRANCH 4 24 ATOM 24 C LIG 1 1.500 0.857 0.964 0.00 0.00 +0.101 C BRANCH 24 25 ATOM 25 C LIG 1 1.773 1.195 2.424 0.00 0.00 +0.011 C ATOM 26 C LIG 1 0.991 0.649 3.599 0.00 0.00 +0.006 C ATOM 27 C LIG 1 2.409 0.212 3.381 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 2.749 0.283 0.280 0.00 0.00 +0.194 C BRANCH 28 29 ATOM 29 S LIG 1 2.588 0.272 -1.489 0.00 0.00 -0.001 S ATOM 30 O LIG 1 1.564 -0.673 -1.895 0.00 0.00 -0.169 OA ATOM 31 O LIG 1 2.524 1.650 -1.942 0.00 0.00 -0.169 OA BRANCH 29 32 ATOM 32 C LIG 1 4.144 -0.398 -2.033 0.00 0.00 +0.088 A ATOM 33 C LIG 1 4.353 -1.780 -1.950 0.00 0.00 +0.030 A ATOM 34 C LIG 1 5.566 -2.314 -2.383 0.00 0.00 +0.040 A ATOM 35 C LIG 1 6.545 -1.469 -2.898 0.00 0.00 +0.124 A ATOM 36 F LIG 1 7.708 -1.986 -3.313 0.00 0.00 -0.205 F ATOM 37 C LIG 1 6.334 -0.096 -2.993 0.00 0.00 +0.040 A ATOM 38 C LIG 1 5.124 0.449 -2.562 0.00 0.00 +0.030 A ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 4 24 BRANCH 1 39 ATOM 39 C LIG 1 -1.922 -1.855 2.049 0.00 0.00 +0.136 C BRANCH 39 40 ATOM 40 C LIG 1 -3.356 -2.296 1.962 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -4.302 -1.586 1.664 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -3.535 -3.598 2.236 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -4.500 -3.740 2.138 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 11