REMARK Name = BDB038120 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.462 0.873 2.722 0.00 0.00 +0.147 A ATOM 2 C LIG 1 -1.845 1.609 3.722 0.00 0.00 +0.099 A ATOM 3 CL LIG 1 -2.707 2.562 4.865 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 -0.474 1.554 3.750 0.00 0.00 +0.137 A ATOM 5 N LIG 1 0.265 0.843 2.874 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 -0.391 0.150 1.932 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -1.732 0.152 1.845 0.00 0.00 -0.198 NA ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 0.323 -0.615 1.025 0.00 0.00 -0.295 N ATOM 9 C LIG 1 1.780 -0.434 0.942 0.00 0.00 +0.143 C ATOM 10 C LIG 1 2.133 0.323 -0.355 0.00 0.00 +0.173 C ATOM 11 O LIG 1 1.712 -0.379 -1.550 0.00 0.00 -0.370 OA ATOM 12 C LIG 1 0.640 -1.309 -1.323 0.00 0.00 +0.179 C ATOM 13 C LIG 1 -0.360 -0.826 -0.263 0.00 0.00 +0.136 C BRANCH 10 14 ATOM 14 C LIG 1 3.638 0.611 -0.457 0.00 0.00 +0.262 C BRANCH 14 15 ATOM 15 O LIG 1 4.374 -0.606 -0.305 0.00 0.00 -0.489 OA BRANCH 15 16 ATOM 16 C LIG 1 5.735 -0.534 -0.395 0.00 0.00 +0.121 A ATOM 17 C LIG 1 6.390 -1.764 -0.302 0.00 0.00 +0.046 A ATOM 18 C LIG 1 7.783 -1.839 -0.378 0.00 0.00 +0.016 A ATOM 19 C LIG 1 8.539 -0.674 -0.535 0.00 0.00 +0.037 A ATOM 20 C LIG 1 7.886 0.560 -0.640 0.00 0.00 +0.016 A ATOM 21 C LIG 1 6.488 0.628 -0.568 0.00 0.00 +0.046 A BRANCH 19 22 ATOM 22 C LIG 1 10.022 -0.795 -0.610 0.00 0.00 +0.245 C ATOM 23 N LIG 1 10.748 0.317 -0.232 0.00 0.00 -0.300 N ATOM 24 H LIG 1 10.273 0.963 0.391 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 10.542 -1.848 -0.957 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 12.198 0.232 -0.071 0.00 0.00 +0.160 C ATOM 27 C LIG 1 12.645 1.494 0.677 0.00 0.00 +0.240 C ATOM 28 O LIG 1 12.216 1.776 1.796 0.00 0.00 -0.273 OA ATOM 29 N LIG 1 13.429 2.383 -0.011 0.00 0.00 -0.255 N ATOM 30 H LIG 1 13.659 3.228 0.493 0.00 0.00 +0.158 HD ATOM 31 C LIG 1 13.439 2.529 -1.374 0.00 0.00 +0.219 C ATOM 32 O LIG 1 13.790 3.586 -1.890 0.00 0.00 -0.275 OA ATOM 33 C LIG 1 12.908 1.374 -2.185 0.00 0.00 +0.098 C ATOM 34 C LIG 1 12.959 0.081 -1.388 0.00 0.00 +0.041 C ENDBRANCH 23 26 ENDBRANCH 19 22 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 6 8 BRANCH 1 35 ATOM 35 N LIG 1 -3.880 0.856 2.647 0.00 0.00 -0.298 N ATOM 36 H LIG 1 -4.248 1.786 2.816 0.00 0.00 +0.154 HD BRANCH 35 44 ATOM 37 C LIG 1 -9.065 -0.349 -0.354 0.00 0.00 +0.186 A ATOM 38 C LIG 1 -8.681 -1.702 -0.901 0.00 0.00 +0.294 A ATOM 39 O LIG 1 -9.459 -2.259 -1.680 0.00 0.00 -0.264 OA ATOM 40 N LIG 1 -7.475 -2.279 -0.478 0.00 0.00 -0.303 N ATOM 41 C LIG 1 -6.534 -1.525 0.303 0.00 0.00 +0.053 A ATOM 42 C LIG 1 -6.897 -0.253 0.765 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -6.006 0.518 1.536 0.00 0.00 +0.033 A ATOM 44 C LIG 1 -4.720 0.063 1.844 0.00 0.00 +0.033 A ATOM 45 C LIG 1 -4.369 -1.208 1.397 0.00 0.00 +0.025 A ATOM 46 C LIG 1 -5.251 -1.984 0.630 0.00 0.00 +0.028 A ATOM 47 C LIG 1 -8.208 0.300 0.446 0.00 0.00 +0.061 A BRANCH 40 48 ATOM 48 C LIG 1 -7.151 -3.646 -0.946 0.00 0.00 +0.085 C ATOM 49 C LIG 1 -8.251 -4.673 -0.637 0.00 0.00 +0.030 C ATOM 50 C LIG 1 -6.769 -3.665 -2.427 0.00 0.00 +0.030 C ENDBRANCH 40 48 BRANCH 37 51 ATOM 51 O LIG 1 -10.310 0.107 -0.741 0.00 0.00 -0.477 OA BRANCH 51 52 ATOM 52 C LIG 1 -10.880 1.248 -0.132 0.00 0.00 +0.324 C BRANCH 52 56 ATOM 53 C LIG 1 -10.987 5.010 -0.704 0.00 0.00 +0.128 C ATOM 54 N LIG 1 -11.290 3.647 -0.346 0.00 0.00 -0.316 N ATOM 55 H LIG 1 -12.124 3.459 0.194 0.00 0.00 +0.148 HD ATOM 56 C LIG 1 -10.408 2.620 -0.635 0.00 0.00 +0.250 C ATOM 57 O LIG 1 -9.340 2.809 -1.210 0.00 0.00 -0.272 OA ENDBRANCH 52 56 ENDBRANCH 51 52 ENDBRANCH 37 51 ENDBRANCH 35 44 ENDBRANCH 1 35 TORSDOF 12