REMARK Name = BDB037510 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.016 -2.476 -1.468 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.626 -2.288 -1.447 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -0.973 -1.349 -0.672 0.00 0.00 +0.035 A ATOM 4 C LIG 1 0.417 -1.651 -0.774 0.00 0.00 +0.153 A ATOM 5 N LIG 1 0.578 -2.766 -1.513 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -1.710 -0.298 0.087 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -3.116 -0.129 -0.534 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -0.623 -2.978 -2.113 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -3.795 -1.492 -0.822 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.989 -1.664 -0.550 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.717 -0.698 1.562 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -2.145 -1.951 2.035 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.171 -2.231 3.404 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -1.773 -1.260 4.313 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -1.807 -1.531 5.624 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -1.347 -0.014 3.880 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -1.322 0.266 2.512 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -0.651 -3.673 -3.354 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -1.629 -3.391 -4.317 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -1.611 -4.057 -5.545 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -0.612 -4.989 -5.823 0.00 0.00 +0.000 A ATOM 22 C LIG 1 0.380 -5.252 -4.879 0.00 0.00 +0.002 A ATOM 23 C LIG 1 0.369 -4.589 -3.651 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 4 24 ATOM 24 C LIG 1 1.532 -0.927 -0.109 0.00 0.00 +0.268 C ATOM 25 N LIG 1 2.868 -1.256 -0.396 0.00 0.00 -0.283 N ATOM 26 C LIG 1 3.290 -2.066 -1.530 0.00 0.00 +0.133 C ATOM 27 O LIG 1 1.284 -0.033 0.699 0.00 0.00 -0.268 OA BRANCH 25 28 ATOM 28 C LIG 1 3.932 -0.735 0.489 0.00 0.00 +0.180 C BRANCH 28 29 ATOM 29 C LIG 1 3.737 -1.124 1.909 0.00 0.00 +0.085 C ATOM 30 N LIG 1 3.638 -1.453 3.019 0.00 0.00 -0.195 NA ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 4.144 0.781 0.318 0.00 0.00 +0.053 C BRANCH 31 32 ATOM 32 C LIG 1 5.486 1.241 0.916 0.00 0.00 +0.087 C BRANCH 32 33 ATOM 33 N LIG 1 5.701 2.687 0.716 0.00 0.00 -0.297 NA ATOM 34 C LIG 1 6.145 2.993 -0.674 0.00 0.00 +0.116 C ATOM 35 C LIG 1 7.681 3.037 -0.818 0.00 0.00 +0.135 C ATOM 36 O LIG 1 8.331 2.111 0.144 0.00 0.00 -0.371 OA ATOM 37 C LIG 1 8.142 3.203 1.132 0.00 0.00 +0.135 C ATOM 38 C LIG 1 8.322 4.200 -0.032 0.00 0.00 +0.065 C ATOM 39 C LIG 1 6.704 3.209 1.687 0.00 0.00 +0.116 C ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 25 28 ENDBRANCH 4 24 BRANCH 7 40 ATOM 40 N LIG 1 -4.016 0.700 0.268 0.00 0.00 -0.299 N ATOM 41 H LIG 1 -4.859 0.252 0.612 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 -3.828 2.054 0.393 0.00 0.00 +0.245 C ATOM 43 O LIG 1 -2.934 2.659 -0.188 0.00 0.00 -0.270 OA BRANCH 42 44 ATOM 44 C LIG 1 -4.787 2.780 1.267 0.00 0.00 +0.037 A ATOM 45 C LIG 1 -5.049 4.129 0.994 0.00 0.00 +0.025 A ATOM 46 C LIG 1 -5.939 4.861 1.796 0.00 0.00 +0.056 A ATOM 47 C LIG 1 -6.543 4.225 2.892 0.00 0.00 +0.012 A ATOM 48 C LIG 1 -6.271 2.886 3.176 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -5.393 2.162 2.368 0.00 0.00 +0.013 A BRANCH 46 50 ATOM 50 C LIG 1 -6.207 6.317 1.502 0.00 0.00 +0.417 C ATOM 51 F LIG 1 -6.237 6.593 0.168 0.00 0.00 -0.166 F ATOM 52 F LIG 1 -7.400 6.752 1.995 0.00 0.00 -0.166 F ATOM 53 F LIG 1 -5.261 7.137 2.035 0.00 0.00 -0.166 F ENDBRANCH 46 50 ENDBRANCH 42 44 ENDBRANCH 7 40 BRANCH 1 55 ATOM 54 C LIG 1 -3.714 -4.657 -0.500 0.00 0.00 +0.025 C ATOM 55 C LIG 1 -3.666 -3.765 -1.734 0.00 0.00 +0.112 C ENDBRANCH 1 55 TORSDOF 12