REMARK Name = BDB002343 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.359 1.415 0.921 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.642 0.673 1.841 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.105 -0.516 1.317 0.00 0.00 -0.307 N ATOM 4 H LIG 1 -0.869 -0.715 0.352 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.066 1.157 2.887 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.221 -1.249 1.898 0.00 0.00 +0.103 C ATOM 7 C LIG 1 -2.160 -2.705 1.464 0.00 0.00 -0.024 A ATOM 8 C LIG 1 -3.281 -3.370 0.924 0.00 0.00 -0.042 A ATOM 9 C LIG 1 -3.163 -4.705 0.508 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -1.962 -5.395 0.665 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -0.866 -4.761 1.246 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -4.604 -2.666 0.752 0.00 0.00 +0.035 C ATOM 13 C LIG 1 -4.739 -1.470 1.687 0.00 0.00 +0.007 C ATOM 14 C LIG 1 -0.966 -3.429 1.647 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -3.538 -0.548 1.519 0.00 0.00 +0.027 C ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 17 ATOM 16 C LIG 1 1.968 0.853 -0.899 0.00 0.00 +0.234 C ATOM 17 N LIG 1 1.048 0.452 0.048 0.00 0.00 -0.302 N ATOM 18 H LIG 1 1.355 -0.395 0.538 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 2.283 2.029 -1.091 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 2.691 -0.295 -1.644 0.00 0.00 +0.161 C BRANCH 20 22 ATOM 21 C LIG 1 4.099 -0.972 0.308 0.00 0.00 +0.230 C ATOM 22 N LIG 1 3.969 -0.597 -1.013 0.00 0.00 -0.302 N ATOM 23 H LIG 1 4.795 -0.247 -1.487 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 3.139 -1.192 1.051 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 5.572 -1.076 0.779 0.00 0.00 +0.137 C ATOM 26 C LIG 1 6.154 -2.409 0.315 0.00 0.00 +0.034 C BRANCH 25 28 ATOM 27 C LIG 1 5.405 0.345 2.753 0.00 0.00 +0.101 C ATOM 28 N LIG 1 5.674 -0.997 2.250 0.00 0.00 -0.309 NA ATOM 29 H LIG 1 4.991 -1.647 2.656 0.00 0.00 +0.122 HD ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 20 22 BRANCH 20 30 ATOM 30 C LIG 1 1.814 -1.495 -2.094 0.00 0.00 +0.012 C ATOM 31 C LIG 1 1.745 -2.689 -1.143 0.00 0.00 +0.009 C ATOM 32 C LIG 1 2.293 -2.001 -3.465 0.00 0.00 +0.009 C ENDBRANCH 20 30 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 1 33 ATOM 33 C LIG 1 -0.380 2.543 0.170 0.00 0.00 +0.033 C BRANCH 33 34 ATOM 34 C LIG 1 -1.294 2.066 -0.971 0.00 0.00 +0.026 C BRANCH 34 35 ATOM 35 C LIG 1 -1.849 3.233 -1.791 0.00 0.00 +0.145 C BRANCH 35 36 ATOM 36 N LIG 1 -2.822 3.963 -0.988 0.00 0.00 -0.251 NA ATOM 37 C LIG 1 -3.297 5.072 -1.425 0.00 0.00 +0.214 C BRANCH 37 38 ATOM 38 N LIG 1 -3.020 5.689 -2.611 0.00 0.00 -0.369 N ATOM 39 H LIG 1 -2.465 5.118 -3.242 0.00 0.00 +0.159 HD ATOM 40 H LIG 1 -3.870 5.967 -3.099 0.00 0.00 +0.159 HD ENDBRANCH 37 38 BRANCH 37 41 ATOM 41 N LIG 1 -4.181 5.749 -0.660 0.00 0.00 -0.200 N ATOM 42 H LIG 1 -4.435 5.271 0.199 0.00 0.00 +0.196 HD BRANCH 41 43 ATOM 43 N LIG 1 -4.363 7.152 -0.552 0.00 0.00 +0.084 N ATOM 44 O LIG 1 -5.187 7.639 0.480 0.00 0.00 -0.111 OA BRANCH 43 45 ATOM 45 O LIG 1 -3.693 8.060 -1.399 0.00 0.00 -0.382 OA ATOM 46 H LIG 1 -3.043 7.456 -1.795 0.00 0.00 +0.331 HD ENDBRANCH 43 45 ENDBRANCH 41 43 ENDBRANCH 37 41 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 16