REMARK Name = BDB039344 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.346 0.646 0.560 0.00 0.00 +0.001 A ATOM 2 C LIG 1 1.266 -0.418 0.430 0.00 0.00 +0.016 A ATOM 3 C LIG 1 2.581 -0.149 0.085 0.00 0.00 -0.017 A ATOM 4 C LIG 1 3.731 -1.081 -0.089 0.00 0.00 +0.144 C ATOM 5 N LIG 1 4.797 -0.193 -0.537 0.00 0.00 -0.282 N ATOM 6 C LIG 1 4.421 1.140 -0.469 0.00 0.00 +0.248 C ATOM 7 O LIG 1 5.105 2.130 -0.639 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 2.994 1.161 -0.127 0.00 0.00 +0.042 A ATOM 9 C LIG 1 2.143 2.239 0.001 0.00 0.00 +0.014 A ATOM 10 C LIG 1 0.814 1.971 0.347 0.00 0.00 +0.011 A ENDROOT BRANCH 1 17 ATOM 11 C LIG 1 -2.048 -2.761 3.703 0.00 0.00 +0.150 C ATOM 12 N LIG 1 -2.934 -1.864 3.001 0.00 0.00 -0.335 N ATOM 13 C LIG 1 -2.516 -0.893 2.125 0.00 0.00 +0.141 A ATOM 14 C LIG 1 -3.645 -0.229 1.658 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.459 0.823 0.739 0.00 0.00 -0.021 A ATOM 16 C LIG 1 -2.125 1.104 0.384 0.00 0.00 +0.034 A ATOM 17 C LIG 1 -1.063 0.369 0.924 0.00 0.00 +0.074 A ATOM 18 C LIG 1 -4.768 -0.845 2.280 0.00 0.00 +0.029 A ATOM 19 N LIG 1 -1.233 -0.651 1.798 0.00 0.00 -0.229 NA ATOM 20 C LIG 1 -4.300 -1.847 3.103 0.00 0.00 +0.088 A BRANCH 15 21 ATOM 21 C LIG 1 -4.593 1.633 0.150 0.00 0.00 +0.120 C BRANCH 21 22 ATOM 22 N LIG 1 -5.489 0.844 -0.716 0.00 0.00 -0.297 NA ATOM 23 C LIG 1 -6.707 1.627 -1.012 0.00 0.00 +0.095 C ATOM 24 C LIG 1 -7.776 0.846 -1.787 0.00 0.00 +0.084 C ATOM 25 S LIG 1 -7.184 0.316 -3.421 0.00 0.00 -0.158 S ATOM 26 C LIG 1 -5.655 -0.487 -2.854 0.00 0.00 +0.084 C ATOM 27 C LIG 1 -4.810 0.435 -1.964 0.00 0.00 +0.095 C ENDBRANCH 21 22 ENDBRANCH 15 21 ENDBRANCH 1 17 BRANCH 5 28 ATOM 28 C LIG 1 6.177 -0.655 -0.633 0.00 0.00 +0.163 C ATOM 29 C LIG 1 6.915 -0.488 0.704 0.00 0.00 +0.240 C ATOM 30 O LIG 1 6.362 -0.568 1.800 0.00 0.00 -0.273 OA ATOM 31 N LIG 1 8.284 -0.363 0.626 0.00 0.00 -0.255 N ATOM 32 H LIG 1 8.770 -0.288 1.509 0.00 0.00 +0.158 HD ATOM 33 C LIG 1 9.075 -0.437 -0.492 0.00 0.00 +0.219 C ATOM 34 O LIG 1 10.299 -0.450 -0.401 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 8.365 -0.596 -1.816 0.00 0.00 +0.098 C ATOM 36 C LIG 1 6.967 -0.001 -1.767 0.00 0.00 +0.041 C ENDBRANCH 5 28 TORSDOF 4