REMARK Name = BDB004179 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.874 -3.769 -1.352 0.00 0.00 +0.002 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.759 -3.337 -2.309 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 0.636 -3.219 -1.686 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 1.125 -4.527 -1.061 0.00 0.00 +0.002 C BRANCH 4 5 ATOM 5 C LIG 1 2.634 -4.566 -0.791 0.00 0.00 +0.019 C BRANCH 5 6 ATOM 6 C LIG 1 3.116 -3.656 0.341 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 N LIG 1 3.131 -2.249 0.004 0.00 0.00 -0.315 N ATOM 8 H LIG 1 2.425 -1.647 0.407 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 4.066 -1.711 -0.857 0.00 0.00 +0.213 C ATOM 10 O LIG 1 4.930 -2.377 -1.413 0.00 0.00 -0.276 OA BRANCH 9 11 ATOM 11 C LIG 1 3.890 -0.215 -1.046 0.00 0.00 +0.100 C BRANCH 11 12 ATOM 12 C LIG 1 4.895 0.396 -2.021 0.00 0.00 +0.044 C BRANCH 12 13 ATOM 13 C LIG 1 6.279 0.577 -1.439 0.00 0.00 -0.046 A ATOM 14 C LIG 1 7.321 -0.278 -1.820 0.00 0.00 +0.021 A ATOM 15 C LIG 1 8.584 -0.083 -1.279 0.00 0.00 +0.041 A ATOM 16 S LIG 1 10.043 -1.016 -1.632 0.00 0.00 -0.027 S ATOM 17 C LIG 1 11.004 -0.003 -0.549 0.00 0.00 +0.292 A ATOM 18 N LIG 1 10.194 0.950 0.066 0.00 0.00 -0.290 N ATOM 19 O LIG 1 12.203 -0.166 -0.384 0.00 0.00 -0.259 OA ATOM 20 C LIG 1 8.843 0.934 -0.359 0.00 0.00 +0.060 A ATOM 21 C LIG 1 7.818 1.788 0.029 0.00 0.00 +0.027 A ATOM 22 C LIG 1 6.539 1.606 -0.514 0.00 0.00 +0.006 A BRANCH 18 23 ATOM 23 C LIG 1 10.755 1.937 0.992 0.00 0.00 +0.177 C ATOM 24 C LIG 1 11.592 2.963 0.198 0.00 0.00 +0.242 C ATOM 25 O LIG 1 11.680 2.974 -1.030 0.00 0.00 -0.273 OA ATOM 26 N LIG 1 12.098 4.027 0.907 0.00 0.00 -0.255 N ATOM 27 H LIG 1 12.327 4.749 0.229 0.00 0.00 +0.158 HD ATOM 28 C LIG 1 13.234 3.917 1.658 0.00 0.00 +0.219 C ATOM 29 O LIG 1 14.160 4.704 1.460 0.00 0.00 -0.275 OA ATOM 30 C LIG 1 13.360 2.811 2.674 0.00 0.00 +0.096 C ATOM 31 C LIG 1 12.044 2.246 3.185 0.00 0.00 +0.012 C ATOM 32 C LIG 1 11.441 1.266 2.187 0.00 0.00 +0.035 C ENDBRANCH 18 23 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 33 ATOM 33 C LIG 1 -2.101 -2.857 -0.142 0.00 0.00 +0.019 C BRANCH 33 34 ATOM 34 C LIG 1 -2.409 -1.399 -0.479 0.00 0.00 +0.104 C BRANCH 34 36 ATOM 35 C LIG 1 -4.021 -0.024 -1.732 0.00 0.00 +0.215 C ATOM 36 N LIG 1 -3.566 -1.262 -1.334 0.00 0.00 -0.315 N ATOM 37 H LIG 1 -4.198 -2.058 -1.416 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 -3.443 1.026 -1.464 0.00 0.00 -0.276 OA BRANCH 35 39 ATOM 39 C LIG 1 -5.279 -0.059 -2.575 0.00 0.00 +0.122 C BRANCH 39 48 ATOM 40 C LIG 1 -5.850 2.765 3.340 0.00 0.00 +0.051 C ATOM 41 C LIG 1 -6.483 1.740 2.453 0.00 0.00 -0.016 C ATOM 42 S LIG 1 -5.527 0.390 1.908 0.00 0.00 -0.104 S ATOM 43 C LIG 1 -7.018 -0.531 1.382 0.00 0.00 +0.161 C ATOM 44 C LIG 1 -8.109 0.533 1.091 0.00 0.00 +0.070 C ATOM 45 C LIG 1 -8.290 0.852 -0.425 0.00 0.00 +0.094 C ATOM 46 N LIG 1 -6.993 0.990 -1.104 0.00 0.00 -0.299 NA ATOM 47 H LIG 1 -7.050 1.721 -1.813 0.00 0.00 +0.123 HD ATOM 48 C LIG 1 -6.592 -0.245 -1.794 0.00 0.00 +0.132 C ATOM 49 C LIG 1 -6.554 -1.477 -0.940 0.00 0.00 +0.152 A ATOM 50 N LIG 1 -6.285 -2.678 -1.416 0.00 0.00 -0.133 NA ATOM 51 N LIG 1 -6.255 -3.561 -0.378 0.00 0.00 -0.135 NA ATOM 52 C LIG 1 -6.513 -2.901 0.729 0.00 0.00 +0.131 A ATOM 53 C LIG 1 -6.536 -3.483 2.091 0.00 0.00 +0.088 C ATOM 54 N LIG 1 -6.735 -1.572 0.421 0.00 0.00 -0.300 N ATOM 55 C LIG 1 -7.757 1.704 2.019 0.00 0.00 -0.056 C ATOM 56 C LIG 1 -8.832 2.645 2.467 0.00 0.00 +0.040 C BRANCH 45 57 ATOM 57 C LIG 1 -9.225 2.026 -0.713 0.00 0.00 -0.030 A ATOM 58 C LIG 1 -10.605 1.792 -0.841 0.00 0.00 +0.006 A ATOM 59 C LIG 1 -11.488 2.843 -1.107 0.00 0.00 +0.020 A ATOM 60 C LIG 1 -11.001 4.139 -1.246 0.00 0.00 +0.041 A ATOM 61 CL LIG 1 -12.088 5.432 -1.574 0.00 0.00 -0.084 Cl ATOM 62 C LIG 1 -9.638 4.396 -1.116 0.00 0.00 +0.020 A ATOM 63 C LIG 1 -8.756 3.346 -0.848 0.00 0.00 +0.006 A ENDBRANCH 45 57 ENDBRANCH 39 48 ENDBRANCH 35 39 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 16