REMARK Name = BDB050789 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.282 -0.605 -1.647 0.00 0.00 +0.196 A ATOM 2 N LIG 1 -1.413 -1.324 -1.659 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 -2.368 -1.018 -0.769 0.00 0.00 +0.128 A ATOM 4 C LIG 1 -2.182 0.030 0.114 0.00 0.00 +0.087 A ATOM 5 C LIG 1 -0.980 0.717 0.084 0.00 0.00 +0.130 A ATOM 6 N LIG 1 -0.032 0.418 -0.817 0.00 0.00 -0.206 NA ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -3.556 -1.741 -0.789 0.00 0.00 -0.313 N ATOM 8 C LIG 1 -4.250 -2.050 0.474 0.00 0.00 +0.122 C ATOM 9 C LIG 1 -4.649 -3.542 0.567 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -5.435 -4.064 -0.564 0.00 0.00 -0.296 NA ATOM 11 C LIG 1 -5.105 -3.362 -1.826 0.00 0.00 +0.103 C ATOM 12 C LIG 1 -3.689 -2.749 -1.855 0.00 0.00 +0.122 C BRANCH 10 13 ATOM 13 C LIG 1 -6.890 -4.236 -0.404 0.00 0.00 +0.057 C ATOM 14 C LIG 1 -7.498 -4.819 0.840 0.00 0.00 +0.020 C ATOM 15 C LIG 1 -7.727 -3.373 0.496 0.00 0.00 +0.020 C ENDBRANCH 10 13 ENDBRANCH 3 7 BRANCH 5 16 ATOM 16 N LIG 1 -0.807 1.801 0.980 0.00 0.00 -0.285 N ATOM 17 H LIG 1 -1.360 1.700 1.825 0.00 0.00 +0.155 HD BRANCH 16 18 ATOM 18 C LIG 1 0.253 2.646 1.024 0.00 0.00 +0.120 A ATOM 19 N LIG 1 1.234 2.683 0.069 0.00 0.00 -0.264 N ATOM 20 H LIG 1 1.306 2.072 -0.737 0.00 0.00 +0.190 HD ATOM 21 N LIG 1 2.173 3.628 0.283 0.00 0.00 -0.178 NA ATOM 22 C LIG 1 1.800 4.183 1.442 0.00 0.00 +0.062 A ATOM 23 C LIG 1 2.611 5.267 2.043 0.00 0.00 +0.067 C ATOM 24 C LIG 1 0.607 3.606 1.943 0.00 0.00 +0.068 A ENDBRANCH 16 18 ENDBRANCH 5 16 BRANCH 1 25 ATOM 25 S LIG 1 0.950 -1.060 -2.856 0.00 0.00 -0.050 S BRANCH 25 29 ATOM 26 C LIG 1 4.604 1.065 -1.065 0.00 0.00 +0.033 A ATOM 27 C LIG 1 3.923 1.613 -2.160 0.00 0.00 +0.024 A ATOM 28 C LIG 1 2.836 0.946 -2.732 0.00 0.00 +0.017 A ATOM 29 C LIG 1 2.404 -0.272 -2.203 0.00 0.00 +0.016 A ATOM 30 C LIG 1 3.107 -0.841 -1.138 0.00 0.00 +0.017 A ATOM 31 C LIG 1 4.201 -0.176 -0.573 0.00 0.00 +0.024 A BRANCH 26 33 ATOM 32 C LIG 1 6.451 1.515 0.571 0.00 0.00 +0.217 C ATOM 33 N LIG 1 5.644 1.835 -0.508 0.00 0.00 -0.286 N ATOM 34 H LIG 1 5.766 2.757 -0.908 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 6.458 0.459 1.192 0.00 0.00 -0.275 OA BRANCH 32 37 ATOM 36 C LIG 1 8.277 2.357 2.107 0.00 0.00 +0.013 C ATOM 37 C LIG 1 7.385 2.665 0.916 0.00 0.00 +0.093 C ENDBRANCH 32 37 ENDBRANCH 26 33 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 8