REMARK Name = BDB041573 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.754 0.753 1.219 0.00 0.00 +0.130 A ATOM 2 N LIG 1 -2.032 0.298 2.454 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -3.303 0.231 2.858 0.00 0.00 +0.121 A ATOM 4 C LIG 1 -4.361 0.621 2.052 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -4.127 1.128 0.765 0.00 0.00 -0.030 A ATOM 6 C LIG 1 -2.776 1.176 0.367 0.00 0.00 +0.048 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 2.476 1.462 -1.373 0.00 0.00 +0.013 A ATOM 8 C LIG 1 1.512 1.135 -0.433 0.00 0.00 -0.004 A ATOM 9 C LIG 1 0.030 1.308 -0.474 0.00 0.00 +0.152 C ATOM 10 N LIG 1 -0.407 0.779 0.805 0.00 0.00 -0.248 N ATOM 11 C LIG 1 0.659 0.296 1.560 0.00 0.00 +0.253 C ATOM 12 O LIG 1 0.702 -0.251 2.646 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 1.874 0.538 0.771 0.00 0.00 +0.043 A ATOM 14 C LIG 1 3.184 0.250 1.107 0.00 0.00 +0.018 A ATOM 15 C LIG 1 4.179 0.581 0.181 0.00 0.00 -0.032 A ATOM 16 C LIG 1 3.814 1.192 -1.045 0.00 0.00 +0.020 A BRANCH 7 18 ATOM 17 C LIG 1 2.971 1.237 -4.090 0.00 0.00 +0.090 C ATOM 18 S LIG 1 2.009 2.227 -2.911 0.00 0.00 -0.128 S ENDBRANCH 7 18 BRANCH 15 19 ATOM 19 C LIG 1 5.638 0.312 0.490 0.00 0.00 +0.119 C BRANCH 19 20 ATOM 20 N LIG 1 6.291 -0.525 -0.527 0.00 0.00 -0.298 NA ATOM 21 C LIG 1 7.746 -0.526 -0.363 0.00 0.00 +0.088 C ATOM 22 C LIG 1 8.411 -1.135 -1.614 0.00 0.00 +0.000 C ATOM 23 C LIG 1 9.870 -1.482 -1.312 0.00 0.00 +0.009 C ATOM 24 C LIG 1 7.644 -2.359 -2.148 0.00 0.00 +0.006 C ATOM 25 C LIG 1 6.736 -2.947 -1.077 0.00 0.00 +0.016 C ATOM 26 C LIG 1 5.752 -1.898 -0.537 0.00 0.00 +0.085 C ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 1 10 BRANCH 5 27 ATOM 27 C LIG 1 -5.328 1.605 -0.201 0.00 0.00 +0.049 C ATOM 28 C LIG 1 -5.113 2.931 -0.996 0.00 0.00 +0.174 C ATOM 29 O LIG 1 -6.422 3.416 -0.592 0.00 0.00 -0.378 OA ATOM 30 C LIG 1 -6.454 2.441 0.475 0.00 0.00 +0.174 C BRANCH 27 31 ATOM 31 C LIG 1 -5.822 0.376 -0.996 0.00 0.00 +0.092 C BRANCH 31 32 ATOM 32 C LIG 1 -6.664 0.646 -2.196 0.00 0.00 +0.134 A ATOM 33 N LIG 1 -8.032 0.612 -2.268 0.00 0.00 -0.320 N ATOM 34 C LIG 1 -8.998 0.286 -1.254 0.00 0.00 +0.151 C ATOM 35 C LIG 1 -8.350 0.925 -3.557 0.00 0.00 +0.224 A ATOM 36 N LIG 1 -7.252 1.106 -4.251 0.00 0.00 -0.138 NA ATOM 37 N LIG 1 -6.192 0.923 -3.399 0.00 0.00 -0.135 NA ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 5 27 BRANCH 3 38 ATOM 38 N LIG 1 -3.509 -0.272 4.147 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -2.563 -0.269 4.546 0.00 0.00 +0.147 HD BRANCH 38 40 ATOM 40 C LIG 1 -4.044 -1.643 4.153 0.00 0.00 +0.117 C BRANCH 40 41 ATOM 41 C LIG 1 -2.974 -2.714 3.916 0.00 0.00 +0.137 C BRANCH 41 42 ATOM 42 C LIG 1 -2.207 -2.971 5.142 0.00 0.00 +0.064 C ATOM 43 N LIG 1 -1.634 -3.204 6.125 0.00 0.00 -0.197 NA ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 3 38 TORSDOF 11