REMARK Name = BDB057714 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.855 -0.946 -0.009 0.00 0.00 +0.063 A ATOM 2 N LIG 1 1.632 -2.079 -0.223 0.00 0.00 -0.232 NA ATOM 3 C LIG 1 1.046 -3.232 -0.447 0.00 0.00 +0.160 A ATOM 4 C LIG 1 -0.401 -3.318 -0.436 0.00 0.00 +0.178 A ATOM 5 N LIG 1 -1.136 -2.186 -0.205 0.00 0.00 -0.295 N ATOM 6 C LIG 1 -2.467 -2.555 -0.245 0.00 0.00 +0.075 A ATOM 7 C LIG 1 -2.431 -3.917 -0.513 0.00 0.00 +0.140 A ATOM 8 N LIG 1 -1.145 -4.388 -0.616 0.00 0.00 -0.232 NA ATOM 9 C LIG 1 -0.494 -0.977 -0.000 0.00 0.00 +0.117 A ENDROOT BRANCH 1 17 ATOM 10 C LIG 1 4.337 2.224 -1.915 0.00 0.00 +0.032 C ATOM 11 C LIG 1 3.555 1.804 -0.671 0.00 0.00 +0.036 C ATOM 12 N LIG 1 4.333 1.334 0.484 0.00 0.00 -0.291 N ATOM 13 C LIG 1 5.355 0.404 0.557 0.00 0.00 +0.242 C ATOM 14 O LIG 1 5.691 -0.117 1.628 0.00 0.00 -0.273 OA ATOM 15 C LIG 1 3.446 1.460 1.634 0.00 0.00 +0.077 C ATOM 16 C LIG 1 2.405 0.324 1.550 0.00 0.00 +0.032 C ATOM 17 C LIG 1 1.618 0.350 0.213 0.00 0.00 +0.043 C ATOM 18 C LIG 1 2.807 2.831 1.431 0.00 0.00 +0.024 C ATOM 19 C LIG 1 2.518 0.703 -1.004 0.00 0.00 +0.035 C ATOM 20 C LIG 1 2.848 3.056 -0.084 0.00 0.00 +0.027 C BRANCH 13 21 ATOM 21 C LIG 1 6.120 0.022 -0.708 0.00 0.00 +0.251 C BRANCH 21 22 ATOM 22 O LIG 1 7.158 -0.915 -0.427 0.00 0.00 -0.386 OA ATOM 23 H LIG 1 7.105 -1.081 0.538 0.00 0.00 +0.210 HD ENDBRANCH 21 22 ENDBRANCH 13 21 ENDBRANCH 1 17 BRANCH 6 24 ATOM 24 C LIG 1 -3.602 -1.664 -0.062 0.00 0.00 +0.018 A ATOM 25 C LIG 1 -4.581 -1.535 -1.046 0.00 0.00 +0.121 A ATOM 26 N LIG 1 -5.665 -0.727 -0.948 0.00 0.00 -0.251 NA ATOM 27 C LIG 1 -5.788 -0.011 0.200 0.00 0.00 +0.106 A ATOM 28 C LIG 1 -4.872 -0.081 1.242 0.00 0.00 +0.032 A ATOM 29 C LIG 1 -3.767 -0.921 1.108 0.00 0.00 +0.014 A BRANCH 27 30 ATOM 30 C LIG 1 -6.963 0.851 0.276 0.00 0.00 +0.157 A ATOM 31 N LIG 1 -7.892 0.911 -0.738 0.00 0.00 -0.343 N ATOM 32 H LIG 1 -7.825 0.370 -1.590 0.00 0.00 +0.167 HD ATOM 33 C LIG 1 -8.866 1.798 -0.379 0.00 0.00 +0.104 A ATOM 34 C LIG 1 -8.488 2.252 0.861 0.00 0.00 +0.130 A ATOM 35 N LIG 1 -7.313 1.665 1.258 0.00 0.00 -0.235 NA ENDBRANCH 27 30 ENDBRANCH 6 24 BRANCH 3 36 ATOM 36 N LIG 1 1.842 -4.324 -0.667 0.00 0.00 -0.340 N ATOM 37 H LIG 1 1.395 -5.212 -0.462 0.00 0.00 +0.144 HD ATOM 38 H LIG 1 2.775 -4.218 -0.287 0.00 0.00 +0.144 HD ENDBRANCH 3 36 TORSDOF 6