REMARK Name = BDB044911 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.215 -1.429 -1.671 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.442 -1.197 -0.686 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.555 -0.451 -1.375 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.183 -1.726 -0.514 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.869 -2.430 0.444 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.468 -1.203 0.367 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.135 -0.080 1.381 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.939 0.088 2.688 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.233 -1.224 3.437 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.377 -1.099 4.450 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.475 0.307 5.022 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.775 1.335 3.926 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.190 0.966 2.556 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.872 -1.167 -0.306 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -5.897 -1.520 0.619 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -5.795 -2.467 0.829 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.192 0.176 -1.019 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -4.194 0.415 -2.024 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -4.477 -0.040 -2.839 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -6.599 0.180 -1.651 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -6.259 2.212 -3.194 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -7.102 1.573 -2.091 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -8.556 1.466 -2.560 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.155 -1.508 -1.149 0.00 0.00 -0.303 N ATOM 25 H LIG 1 1.393 -2.400 -0.730 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 1.717 -0.395 -0.556 0.00 0.00 +0.219 C ATOM 27 O LIG 1 1.177 0.707 -0.576 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 3.076 -0.637 0.095 0.00 0.00 +0.100 C BRANCH 28 29 ATOM 29 C LIG 1 3.675 0.735 0.437 0.00 0.00 +0.179 C BRANCH 29 30 ATOM 30 S LIG 1 5.402 0.677 0.862 0.00 0.00 -0.027 S ATOM 31 O LIG 1 5.489 0.219 2.237 0.00 0.00 -0.174 OA ATOM 32 O LIG 1 6.104 -0.015 -0.199 0.00 0.00 -0.174 OA BRANCH 30 33 ATOM 33 C LIG 1 5.915 2.405 0.859 0.00 0.00 +0.133 C ATOM 34 C LIG 1 5.666 3.083 -0.492 0.00 0.00 +0.041 C ATOM 35 C LIG 1 6.726 4.139 -0.787 0.00 0.00 +0.086 C ATOM 36 N LIG 1 8.050 3.527 -0.892 0.00 0.00 -0.305 NA ATOM 37 C LIG 1 9.096 4.541 -0.989 0.00 0.00 +0.104 C ATOM 38 C LIG 1 8.345 2.519 0.133 0.00 0.00 +0.086 C ATOM 39 C LIG 1 7.375 2.538 1.314 0.00 0.00 +0.041 C ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 2.917 -1.556 1.324 0.00 0.00 +0.049 C BRANCH 40 41 ATOM 41 C LIG 1 3.901 -2.706 1.371 0.00 0.00 -0.047 A ATOM 42 C LIG 1 3.987 -3.643 0.330 0.00 0.00 +0.003 A ATOM 43 C LIG 1 4.887 -4.709 0.404 0.00 0.00 +0.000 A ATOM 44 C LIG 1 5.707 -4.856 1.519 0.00 0.00 +0.000 A ATOM 45 C LIG 1 5.627 -3.939 2.563 0.00 0.00 +0.000 A ATOM 46 C LIG 1 4.725 -2.876 2.492 0.00 0.00 +0.003 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 C LIG 1 -0.467 -2.447 -2.788 0.00 0.00 +0.087 C BRANCH 47 48 ATOM 48 C LIG 1 0.059 -1.980 -4.108 0.00 0.00 +0.051 A ATOM 49 N LIG 1 -0.830 -1.401 -5.000 0.00 0.00 -0.252 NA ATOM 50 C LIG 1 -0.191 -1.053 -6.095 0.00 0.00 +0.156 A ATOM 51 S LIG 1 1.490 -1.384 -6.129 0.00 0.00 -0.084 S ATOM 52 C LIG 1 1.365 -2.058 -4.558 0.00 0.00 +0.070 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 19