REMARK Name = BDB019414 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.716 1.292 0.585 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -1.835 0.278 0.265 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.565 0.168 0.971 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -0.073 -1.238 0.642 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -0.589 -1.449 -0.781 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -1.954 -0.753 -0.754 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -2.390 2.130 1.432 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.452 1.204 0.444 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.453 1.507 1.342 0.00 0.00 -0.310 N ATOM 10 H LIG 1 1.470 1.050 2.243 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 0.419 1.649 -0.703 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.573 2.348 0.992 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 3.793 1.509 0.724 0.00 0.00 -0.030 A ATOM 14 C LIG 1 4.752 1.291 1.714 0.00 0.00 +0.007 A ATOM 15 C LIG 1 5.869 0.483 1.458 0.00 0.00 +0.023 A ATOM 16 C LIG 1 6.073 -0.140 0.217 0.00 0.00 +0.030 A ATOM 17 C LIG 1 5.091 0.087 -0.760 0.00 0.00 +0.023 A ATOM 18 C LIG 1 3.970 0.891 -0.516 0.00 0.00 +0.007 A BRANCH 16 19 ATOM 19 N LIG 1 7.178 -0.935 -0.029 0.00 0.00 -0.326 N ATOM 20 C LIG 1 7.979 -1.521 1.057 0.00 0.00 +0.133 C ATOM 21 C LIG 1 8.665 -2.810 0.570 0.00 0.00 +0.178 C ATOM 22 O LIG 1 9.534 -2.623 -0.555 0.00 0.00 -0.377 OA ATOM 23 C LIG 1 9.140 -1.533 -1.400 0.00 0.00 +0.178 C ATOM 24 C LIG 1 7.628 -1.247 -1.395 0.00 0.00 +0.133 C ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 -0.682 -2.835 -1.067 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -0.969 -2.926 -1.992 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -4.019 1.443 -0.263 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N LIG 1 -4.772 0.191 -0.419 0.00 0.00 -0.281 N ATOM 29 C LIG 1 -5.207 -0.593 0.639 0.00 0.00 +0.248 C ATOM 30 O LIG 1 -4.893 -0.528 1.811 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 -6.138 -1.579 0.080 0.00 0.00 +0.042 A ATOM 32 C LIG 1 -6.289 -1.312 -1.279 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -7.122 -2.097 -2.056 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -7.795 -3.157 -1.436 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.632 -3.415 -0.061 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -6.793 -2.616 0.716 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -5.472 -0.124 -1.656 0.00 0.00 +0.144 C ENDBRANCH 27 28 BRANCH 27 39 ATOM 38 C LIG 1 -5.490 2.612 1.541 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -4.936 2.641 0.115 0.00 0.00 +0.012 C ATOM 40 C LIG 1 -4.256 3.988 -0.162 0.00 0.00 +0.009 C ENDBRANCH 27 39 ENDBRANCH 1 27 TORSDOF 8