REMARK Name = BDB004333 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.093 -1.726 1.241 0.00 0.00 +0.003 C ATOM 2 C LIG 1 0.460 -1.138 -0.041 0.00 0.00 +0.005 C ATOM 3 C LIG 1 -1.024 -1.480 -0.127 0.00 0.00 +0.010 C ATOM 4 C LIG 1 -1.788 -0.817 1.037 0.00 0.00 +0.002 C ATOM 5 C LIG 1 -2.580 0.458 0.649 0.00 0.00 +0.113 C ATOM 6 N LIG 1 -3.728 -0.384 0.467 0.00 0.00 -0.329 N ATOM 7 C LIG 1 -3.188 -1.437 1.278 0.00 0.00 +0.113 C ATOM 8 C LIG 1 -0.939 -0.635 2.303 0.00 0.00 +0.010 C ATOM 9 C LIG 1 0.085 -1.758 2.413 0.00 0.00 +0.005 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -5.074 0.022 0.386 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -6.111 -0.840 0.757 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -7.448 -0.444 0.667 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -7.793 0.825 0.177 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -6.755 1.687 -0.205 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -5.417 1.289 -0.100 0.00 0.00 +0.023 A BRANCH 13 16 ATOM 16 C LIG 1 -9.271 1.196 0.048 0.00 0.00 +0.063 C ATOM 17 C LIG 1 -9.916 0.839 -1.318 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -9.513 1.901 -2.345 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -9.998 3.206 -1.999 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 -9.893 3.553 -0.677 0.00 0.00 +0.128 A ATOM 21 C LIG 1 -10.190 4.885 -0.383 0.00 0.00 +0.091 A ATOM 22 C LIG 1 -10.130 5.328 0.936 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -9.773 4.464 1.962 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -9.484 3.131 1.672 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -9.553 2.658 0.349 0.00 0.00 +0.003 A BRANCH 17 26 ATOM 26 C LIG 1 -9.719 -0.603 -1.754 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -10.625 -1.578 -1.302 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -10.463 -2.921 -1.649 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -9.392 -3.310 -2.449 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -8.482 -2.357 -2.902 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -8.642 -1.012 -2.556 0.00 0.00 +0.004 A ENDBRANCH 17 26 BRANCH 22 32 ATOM 32 O LIG 1 -10.426 6.615 1.265 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 -10.710 7.083 0.461 0.00 0.00 +0.292 HD ENDBRANCH 22 32 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 2.374 -0.956 1.645 0.00 0.00 +0.088 C BRANCH 34 38 ATOM 35 C LIG 1 6.247 -1.864 0.935 0.00 0.00 +0.021 C ATOM 36 C LIG 1 5.653 -0.681 1.725 0.00 0.00 +0.023 C ATOM 37 C LIG 1 4.513 -0.001 0.971 0.00 0.00 +0.085 C ATOM 38 N LIG 1 3.417 -0.911 0.604 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 3.880 -2.257 0.223 0.00 0.00 +0.085 C ATOM 40 C LIG 1 5.339 -2.288 -0.230 0.00 0.00 +0.023 C BRANCH 35 44 ATOM 41 C LIG 1 10.374 -1.126 -0.256 0.00 0.00 +0.028 A ATOM 42 C LIG 1 10.032 -2.207 0.563 0.00 0.00 +0.023 A ATOM 43 C LIG 1 8.706 -2.438 0.946 0.00 0.00 +0.006 A ATOM 44 C LIG 1 7.674 -1.613 0.485 0.00 0.00 -0.044 A ATOM 45 C LIG 1 8.003 -0.566 -0.386 0.00 0.00 +0.006 A ATOM 46 C LIG 1 9.335 -0.335 -0.757 0.00 0.00 +0.023 A BRANCH 41 47 ATOM 47 N LIG 1 11.717 -0.952 -0.631 0.00 0.00 -0.333 N ATOM 48 H LIG 1 12.330 -1.497 -0.013 0.00 0.00 +0.147 HD BRANCH 47 55 ATOM 49 O LIG 1 15.205 3.066 -1.802 0.00 0.00 -0.275 OA ATOM 50 C LIG 1 14.267 2.357 -1.447 0.00 0.00 +0.219 C ATOM 51 N LIG 1 14.309 1.663 -0.265 0.00 0.00 -0.255 N ATOM 52 H LIG 1 15.203 1.705 0.210 0.00 0.00 +0.158 HD ATOM 53 C LIG 1 13.568 0.540 0.011 0.00 0.00 +0.239 C ATOM 54 O LIG 1 13.975 -0.317 0.792 0.00 0.00 -0.273 OA ATOM 55 C LIG 1 12.217 0.431 -0.722 0.00 0.00 +0.158 C ATOM 56 C LIG 1 12.441 0.808 -2.183 0.00 0.00 +0.041 C ATOM 57 C LIG 1 13.002 2.220 -2.266 0.00 0.00 +0.098 C ENDBRANCH 47 55 ENDBRANCH 41 47 ENDBRANCH 35 44 ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 9