REMARK Name = BDB022817 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.046 0.279 -0.192 0.00 0.00 +0.240 C ATOM 2 C LIG 1 -0.201 1.507 -0.578 0.00 0.00 +0.225 C ATOM 3 C LIG 1 0.847 0.905 -1.553 0.00 0.00 +0.011 C ATOM 4 C LIG 1 1.467 1.962 -2.481 0.00 0.00 +0.015 C ATOM 5 C LIG 1 -0.008 -0.102 -2.383 0.00 0.00 +0.039 C ATOM 6 C LIG 1 -1.278 -0.399 -1.549 0.00 0.00 +0.134 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 -1.610 -1.809 -1.418 0.00 0.00 -0.325 N ATOM 8 C LIG 1 -2.870 -2.330 -1.609 0.00 0.00 +0.146 A ATOM 9 C LIG 1 -2.813 -3.696 -1.367 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -4.008 -4.413 -1.511 0.00 0.00 +0.129 A ATOM 11 N LIG 1 -5.128 -3.752 -1.862 0.00 0.00 -0.220 NA ATOM 12 C LIG 1 -5.043 -2.424 -2.071 0.00 0.00 +0.225 A ATOM 13 C LIG 1 -1.468 -3.997 -1.019 0.00 0.00 +0.032 A ATOM 14 N LIG 1 -3.963 -1.632 -1.965 0.00 0.00 -0.218 NA ATOM 15 C LIG 1 -0.753 -2.818 -1.048 0.00 0.00 +0.089 A BRANCH 10 16 ATOM 16 N LIG 1 -4.117 -5.779 -1.290 0.00 0.00 -0.343 N ATOM 17 H LIG 1 -3.461 -6.153 -0.619 0.00 0.00 +0.144 HD ATOM 18 H LIG 1 -5.088 -6.043 -1.168 0.00 0.00 +0.144 HD ENDBRANCH 10 16 ENDBRANCH 6 7 BRANCH 1 19 ATOM 19 O LIG 1 -2.287 0.640 0.424 0.00 0.00 -0.455 OA BRANCH 19 20 ATOM 20 C LIG 1 -2.210 0.856 1.771 0.00 0.00 +0.310 C ATOM 21 O LIG 1 -1.197 0.708 2.441 0.00 0.00 -0.251 OA BRANCH 20 23 ATOM 22 C LIG 1 -3.422 1.981 3.650 0.00 0.00 +0.019 C ATOM 23 C LIG 1 -3.566 1.282 2.301 0.00 0.00 +0.092 C ATOM 24 C LIG 1 -4.480 0.068 2.407 0.00 0.00 +0.019 C ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 1 19 BRANCH 2 25 ATOM 25 O LIG 1 -1.019 2.448 -1.317 0.00 0.00 -0.457 OA BRANCH 25 26 ATOM 26 C LIG 1 -1.647 3.421 -0.599 0.00 0.00 +0.310 C ATOM 27 O LIG 1 -1.534 3.590 0.606 0.00 0.00 -0.251 OA BRANCH 26 28 ATOM 28 C LIG 1 -2.526 4.248 -1.519 0.00 0.00 +0.092 C ATOM 29 C LIG 1 -3.772 3.451 -1.886 0.00 0.00 +0.019 C ATOM 30 C LIG 1 -2.901 5.574 -0.862 0.00 0.00 +0.019 C ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 2 25 BRANCH 3 31 ATOM 31 C LIG 1 1.976 0.129 -0.813 0.00 0.00 +0.015 C BRANCH 31 32 ATOM 32 C LIG 1 2.897 0.988 0.066 0.00 0.00 +0.036 C BRANCH 32 33 ATOM 33 C LIG 1 3.844 0.124 0.863 0.00 0.00 -0.045 A ATOM 34 C LIG 1 5.062 -0.298 0.307 0.00 0.00 +0.032 A ATOM 35 C LIG 1 5.950 -1.111 1.001 0.00 0.00 +0.073 A ATOM 36 C LIG 1 5.598 -1.517 2.304 0.00 0.00 +0.001 A ATOM 37 C LIG 1 6.498 -2.331 2.998 0.00 0.00 +0.013 A ATOM 38 C LIG 1 7.690 -2.709 2.390 0.00 0.00 +0.044 A ATOM 39 C LIG 1 7.946 -2.270 1.102 0.00 0.00 +0.117 A ATOM 40 C LIG 1 4.380 -1.107 2.872 0.00 0.00 +0.010 A ATOM 41 N LIG 1 7.103 -1.483 0.414 0.00 0.00 -0.232 NA ATOM 42 C LIG 1 3.506 -0.294 2.153 0.00 0.00 +0.004 A BRANCH 39 43 ATOM 43 N LIG 1 9.136 -2.612 0.464 0.00 0.00 -0.343 N ATOM 44 H LIG 1 9.271 -3.616 0.444 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 9.088 -2.219 -0.473 0.00 0.00 +0.144 HD ENDBRANCH 39 43 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 3 31 TORSDOF 12