REMARK Name = BDB038633 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.221 -0.879 -0.209 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -2.741 -1.954 -0.851 0.00 0.00 -0.236 NA ATOM 3 C LIG 1 -4.034 -2.299 -0.651 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -4.849 -1.551 0.193 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -4.346 -0.410 0.825 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -3.001 -0.086 0.621 0.00 0.00 +0.052 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 3.601 0.587 -0.819 0.00 0.00 -0.033 A ATOM 8 C LIG 1 2.428 0.925 -0.126 0.00 0.00 +0.018 A ATOM 9 C LIG 1 1.283 0.199 -0.397 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -0.060 0.337 0.183 0.00 0.00 +0.253 C ATOM 11 N LIG 1 -0.858 -0.617 -0.435 0.00 0.00 -0.248 N ATOM 12 C LIG 1 -0.113 -1.429 -1.381 0.00 0.00 +0.151 C ATOM 13 O LIG 1 -0.324 1.150 1.049 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 1.257 -0.841 -1.322 0.00 0.00 -0.018 A ATOM 15 C LIG 1 2.400 -1.188 -2.019 0.00 0.00 +0.006 A ATOM 16 C LIG 1 3.574 -0.466 -1.764 0.00 0.00 +0.005 A BRANCH 7 17 ATOM 17 C LIG 1 4.880 1.353 -0.565 0.00 0.00 +0.116 C BRANCH 17 18 ATOM 18 N LIG 1 5.330 1.300 0.826 0.00 0.00 -0.310 NA ATOM 19 H LIG 1 6.161 1.893 0.906 0.00 0.00 +0.122 HD BRANCH 18 20 ATOM 20 C LIG 1 5.740 -0.041 1.276 0.00 0.00 +0.109 C BRANCH 20 21 ATOM 21 C LIG 1 7.008 -0.580 0.595 0.00 0.00 +0.175 C BRANCH 21 22 ATOM 22 O LIG 1 8.039 0.409 0.674 0.00 0.00 -0.376 OA BRANCH 22 24 ATOM 23 C LIG 1 10.057 -0.935 0.885 0.00 0.00 +0.037 C ATOM 24 C LIG 1 9.252 0.027 0.019 0.00 0.00 +0.112 C ATOM 25 C LIG 1 10.044 1.306 -0.227 0.00 0.00 +0.037 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 7 17 ENDBRANCH 1 11 BRANCH 5 26 ATOM 26 C LIG 1 -5.210 0.409 1.694 0.00 0.00 -0.007 A ATOM 27 C LIG 1 -5.542 1.757 1.415 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -6.329 2.485 2.330 0.00 0.00 +0.031 A ATOM 29 C LIG 1 -6.813 1.890 3.498 0.00 0.00 +0.052 A ATOM 30 C LIG 1 -6.505 0.557 3.768 0.00 0.00 +0.019 A ATOM 31 C LIG 1 -5.711 -0.171 2.878 0.00 0.00 +0.010 A BRANCH 27 32 ATOM 32 C LIG 1 -5.079 2.476 0.226 0.00 0.00 +0.164 A ATOM 33 N LIG 1 -5.364 2.183 -1.086 0.00 0.00 -0.317 N ATOM 34 C LIG 1 -6.215 1.155 -1.617 0.00 0.00 +0.152 C ATOM 35 C LIG 1 -4.738 3.132 -1.836 0.00 0.00 +0.225 A ATOM 36 N LIG 1 -4.135 3.987 -1.049 0.00 0.00 -0.138 NA ATOM 37 N LIG 1 -4.367 3.588 0.246 0.00 0.00 -0.129 NA ENDBRANCH 27 32 BRANCH 29 38 ATOM 38 C LIG 1 -7.622 2.643 4.411 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -8.292 3.237 5.149 0.00 0.00 -0.191 NA ENDBRANCH 29 38 ENDBRANCH 5 26 BRANCH 3 40 ATOM 40 C LIG 1 -4.566 -3.524 -1.356 0.00 0.00 +0.038 C ATOM 41 C LIG 1 -4.350 -3.681 -2.844 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -5.727 -3.413 -2.318 0.00 0.00 +0.010 C ENDBRANCH 3 40 TORSDOF 11