REMARK Name = BDB013042 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.840 0.105 -0.337 0.00 0.00 +0.045 A ATOM 2 C LIG 1 0.284 -0.146 0.947 0.00 0.00 +0.173 A ATOM 3 N LIG 1 -1.049 0.138 1.121 0.00 0.00 -0.253 N ATOM 4 C LIG 1 -1.318 -0.164 2.425 0.00 0.00 +0.232 A ATOM 5 N LIG 1 -0.236 -0.627 3.008 0.00 0.00 -0.137 NA ATOM 6 C LIG 1 -1.872 0.639 0.103 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -1.355 0.864 -1.076 0.00 0.00 -0.223 NA ATOM 8 N LIG 1 0.778 -0.615 2.075 0.00 0.00 -0.129 NA ATOM 9 C LIG 1 -0.016 0.585 -1.267 0.00 0.00 +0.126 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 4.928 -0.667 -1.365 0.00 0.00 +0.105 A ATOM 11 C LIG 1 4.360 0.568 -1.686 0.00 0.00 +0.029 A ATOM 12 C LIG 1 3.027 0.822 -1.351 0.00 0.00 +0.010 A ATOM 13 C LIG 1 2.250 -0.156 -0.708 0.00 0.00 -0.013 A ATOM 14 C LIG 1 2.839 -1.392 -0.398 0.00 0.00 +0.010 A ATOM 15 C LIG 1 4.170 -1.655 -0.733 0.00 0.00 +0.029 A BRANCH 10 17 ATOM 16 O LIG 1 6.916 -0.215 -2.993 0.00 0.00 -0.153 OA ATOM 17 S LIG 1 6.615 -0.994 -1.812 0.00 0.00 +0.058 S ATOM 18 O LIG 1 6.834 -2.421 -1.765 0.00 0.00 -0.153 OA BRANCH 17 19 ATOM 19 N LIG 1 7.471 -0.293 -0.558 0.00 0.00 -0.188 NA ATOM 20 H LIG 1 7.746 0.674 -0.720 0.00 0.00 +0.148 HD BRANCH 19 21 ATOM 21 C LIG 1 7.282 -0.760 0.816 0.00 0.00 +0.133 C BRANCH 21 22 ATOM 22 C LIG 1 8.628 -0.817 1.537 0.00 0.00 +0.172 C BRANCH 22 23 ATOM 23 O LIG 1 8.431 -1.151 2.905 0.00 0.00 -0.394 OA ATOM 24 H LIG 1 9.314 -1.249 3.304 0.00 0.00 +0.209 HD ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 17 19 ENDBRANCH 10 17 ENDBRANCH 1 13 BRANCH 6 25 ATOM 25 N LIG 1 -3.201 0.879 0.371 0.00 0.00 -0.310 N ATOM 26 H LIG 1 -3.635 0.441 1.175 0.00 0.00 +0.149 HD BRANCH 25 27 ATOM 27 C LIG 1 -4.132 1.245 -0.678 0.00 0.00 +0.140 C BRANCH 27 28 ATOM 28 C LIG 1 -5.508 1.387 -0.085 0.00 0.00 -0.024 A ATOM 29 C LIG 1 -6.403 0.323 -0.024 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -6.252 -1.086 -0.464 0.00 0.00 +0.080 C ATOM 31 C LIG 1 -7.707 -1.540 -0.349 0.00 0.00 +0.234 C ATOM 32 O LIG 1 -8.395 -0.681 0.587 0.00 0.00 -0.491 OA ATOM 33 C LIG 1 -7.641 0.464 0.589 0.00 0.00 +0.124 A ATOM 34 C LIG 1 -8.046 1.649 1.166 0.00 0.00 +0.046 A ATOM 35 C LIG 1 -7.169 2.732 1.114 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -5.912 2.602 0.498 0.00 0.00 +0.005 A ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 6 25 TORSDOF 9