REMARK Name = BDB012796 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.346 -1.515 0.189 0.00 0.00 +0.264 C ATOM 2 N LIG 1 0.625 -0.626 -0.234 0.00 0.00 -0.296 N ATOM 3 C LIG 1 2.028 -1.025 -0.237 0.00 0.00 +0.117 C ATOM 4 C LIG 1 2.767 0.157 -0.865 0.00 0.00 +0.056 C ATOM 5 C LIG 1 1.901 1.349 -0.446 0.00 0.00 +0.030 C ATOM 6 C LIG 1 0.489 0.787 -0.551 0.00 0.00 +0.109 C ATOM 7 O LIG 1 -0.021 -2.618 0.633 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -3.827 -0.401 -0.146 0.00 0.00 +0.066 A ATOM 9 N LIG 1 -3.932 -1.430 0.701 0.00 0.00 -0.178 NA ATOM 10 N LIG 1 -2.672 -1.878 0.821 0.00 0.00 -0.272 N ATOM 11 H LIG 1 -2.492 -2.694 1.399 0.00 0.00 +0.189 HD ATOM 12 C LIG 1 -1.740 -1.147 0.131 0.00 0.00 +0.121 A ATOM 13 C LIG 1 -2.481 -0.191 -0.536 0.00 0.00 +0.057 A BRANCH 8 15 ATOM 14 C LIG 1 -6.031 -0.503 -1.345 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -5.037 0.375 -0.582 0.00 0.00 +0.033 C ATOM 16 C LIG 1 -5.724 1.067 0.597 0.00 0.00 +0.014 C ENDBRANCH 8 15 ENDBRANCH 1 12 BRANCH 4 17 ATOM 17 C LIG 1 4.220 0.269 -0.492 0.00 0.00 +0.046 A ATOM 18 N LIG 1 5.098 0.262 -1.525 0.00 0.00 -0.260 NA ATOM 19 C LIG 1 6.414 0.362 -1.235 0.00 0.00 +0.111 A ATOM 20 C LIG 1 6.912 0.473 0.050 0.00 0.00 +0.020 A ATOM 21 C LIG 1 6.006 0.483 1.102 0.00 0.00 +0.003 A ATOM 22 C LIG 1 4.643 0.381 0.832 0.00 0.00 +0.023 A ENDBRANCH 4 17 TORSDOF 3