REMARK Name = BDB038167 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.133 0.198 2.194 0.00 0.00 -0.297 N ATOM 2 C LIG 1 0.123 -0.111 2.864 0.00 0.00 +0.123 C ATOM 3 C LIG 1 1.296 -0.203 1.850 0.00 0.00 +0.104 C ATOM 4 N LIG 1 0.999 -0.786 0.517 0.00 0.00 -0.294 NA ATOM 5 C LIG 1 -0.291 -1.494 0.540 0.00 0.00 +0.104 C ATOM 6 C LIG 1 -1.465 -0.595 1.009 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.469 0.995 3.258 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -4.241 1.620 4.476 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -5.497 2.241 5.472 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -2.931 1.718 4.869 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -1.899 1.248 4.144 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.179 0.664 2.968 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.440 0.529 2.516 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -5.811 0.799 2.835 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.372 1.618 3.049 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 -10.333 -1.132 -0.815 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.563 -2.223 -1.523 0.00 0.00 +0.293 A ATOM 18 O LIG 1 -10.133 -2.902 -2.381 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.232 -2.428 -1.159 0.00 0.00 -0.308 N ATOM 20 C LIG 1 -7.485 -3.473 -1.842 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -7.591 -1.637 -0.164 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -8.307 -0.608 0.457 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.688 0.200 1.430 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.351 0.005 1.805 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -5.667 -1.054 1.210 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -6.265 -1.853 0.227 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -9.708 -0.384 0.110 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 -11.655 -1.005 -1.200 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 -12.527 -0.148 -0.490 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 -13.660 3.481 -0.650 0.00 0.00 +0.128 C ATOM 31 N LIG 1 -13.528 2.077 -0.349 0.00 0.00 -0.316 N ATOM 32 H LIG 1 -14.365 1.575 -0.079 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 -12.444 1.351 -0.816 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -11.500 1.872 -1.403 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 2.147 -1.449 -0.179 0.00 0.00 +0.019 C ATOM 36 C LIG 1 2.525 -2.766 0.550 0.00 0.00 +0.028 C ATOM 37 C LIG 1 1.720 -1.834 -1.613 0.00 0.00 +0.028 C BRANCH 35 38 ATOM 38 C LIG 1 3.404 -0.468 -0.222 0.00 0.00 +0.012 C ATOM 39 C LIG 1 4.721 -1.046 -0.810 0.00 0.00 +0.024 C ATOM 40 C LIG 1 5.016 -0.707 -2.275 0.00 0.00 +0.107 C ATOM 41 N LIG 1 4.811 0.718 -2.554 0.00 0.00 -0.314 N ATOM 42 C LIG 1 3.424 1.122 -2.274 0.00 0.00 +0.107 C ATOM 43 C LIG 1 3.108 0.946 -0.791 0.00 0.00 +0.024 C BRANCH 41 44 ATOM 44 C LIG 1 5.850 1.666 -2.334 0.00 0.00 +0.143 A ATOM 45 N LIG 1 7.124 1.377 -1.742 0.00 0.00 -0.113 N ATOM 46 O LIG 1 7.428 0.181 -1.365 0.00 0.00 -0.162 OA ATOM 47 C LIG 1 8.052 2.424 -1.566 0.00 0.00 +0.148 A ATOM 48 C LIG 1 7.771 3.732 -1.985 0.00 0.00 +0.035 A ATOM 49 C LIG 1 6.571 4.012 -2.604 0.00 0.00 +0.006 A ATOM 50 C LIG 1 5.638 2.995 -2.787 0.00 0.00 +0.045 A BRANCH 47 51 ATOM 51 C LIG 1 9.363 2.159 -0.915 0.00 0.00 +0.265 C ATOM 52 N LIG 1 9.706 0.851 -0.663 0.00 0.00 -0.299 N ATOM 53 H LIG 1 8.921 0.192 -0.775 0.00 0.00 +0.150 HD ATOM 54 O LIG 1 10.101 3.100 -0.630 0.00 0.00 -0.268 OA BRANCH 52 55 ATOM 55 C LIG 1 10.752 0.498 0.281 0.00 0.00 +0.160 C ATOM 56 C LIG 1 10.153 0.320 1.689 0.00 0.00 +0.240 C ATOM 57 O LIG 1 9.119 0.865 2.074 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 10.870 -0.476 2.554 0.00 0.00 -0.255 N ATOM 59 H LIG 1 10.444 -0.613 3.460 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 11.862 -1.364 2.225 0.00 0.00 +0.219 C ATOM 61 O LIG 1 12.233 -2.229 3.014 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 12.486 -1.191 0.860 0.00 0.00 +0.098 C ATOM 63 C LIG 1 11.435 -0.792 -0.161 0.00 0.00 +0.041 C ENDBRANCH 52 55 ENDBRANCH 47 51 ENDBRANCH 41 44 ENDBRANCH 35 38 ENDBRANCH 4 35 TORSDOF 11