REMARK Name = BDB045631 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.108 0.676 -2.907 0.00 0.00 +0.041 A ATOM 2 S LIG 1 -0.446 0.319 -2.281 0.00 0.00 -0.052 S ATOM 3 C LIG 1 -1.061 0.032 -3.867 0.00 0.00 +0.164 A ATOM 4 N LIG 1 -0.150 0.160 -4.811 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 1.067 0.533 -4.278 0.00 0.00 +0.129 A ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 4.431 1.703 -0.384 0.00 0.00 +0.035 A ATOM 7 C LIG 1 4.591 0.826 -1.461 0.00 0.00 +0.024 A ATOM 8 C LIG 1 3.504 0.496 -2.280 0.00 0.00 +0.011 A ATOM 9 C LIG 1 2.231 1.027 -2.034 0.00 0.00 -0.010 A ATOM 10 C LIG 1 2.078 1.900 -0.949 0.00 0.00 +0.011 A ATOM 11 C LIG 1 3.166 2.231 -0.129 0.00 0.00 +0.024 A BRANCH 6 15 ATOM 12 N LIG 1 6.836 2.927 2.104 0.00 0.00 -0.251 N ATOM 13 H LIG 1 7.017 3.768 2.636 0.00 0.00 +0.158 HD ATOM 14 C LIG 1 5.704 2.967 1.343 0.00 0.00 +0.309 C ATOM 15 N LIG 1 5.564 1.974 0.408 0.00 0.00 -0.269 N ATOM 16 H LIG 1 6.433 1.572 0.091 0.00 0.00 +0.156 HD ATOM 17 O LIG 1 4.925 3.904 1.506 0.00 0.00 -0.252 OA BRANCH 12 21 ATOM 18 C LIG 1 8.646 -0.079 2.725 0.00 0.00 +0.139 A ATOM 19 O LIG 1 9.388 0.891 3.317 0.00 0.00 -0.358 OA ATOM 20 N LIG 1 8.768 2.112 3.143 0.00 0.00 -0.063 NA ATOM 21 C LIG 1 7.667 1.877 2.421 0.00 0.00 +0.169 A ATOM 22 C LIG 1 7.538 0.495 2.149 0.00 0.00 +0.091 A BRANCH 18 24 ATOM 23 C LIG 1 10.150 -1.787 1.738 0.00 0.00 +0.012 C ATOM 24 C LIG 1 9.152 -1.466 2.839 0.00 0.00 +0.074 C ENDBRANCH 18 24 ENDBRANCH 12 21 ENDBRANCH 6 15 ENDBRANCH 1 9 BRANCH 3 25 ATOM 25 N LIG 1 -2.315 -0.345 -4.192 0.00 0.00 -0.279 N ATOM 26 H LIG 1 -2.415 -0.729 -5.124 0.00 0.00 +0.155 HD BRANCH 25 27 ATOM 27 C LIG 1 -3.473 -0.603 -3.466 0.00 0.00 +0.130 A ATOM 28 N LIG 1 -4.364 -1.369 -4.115 0.00 0.00 -0.217 NA ATOM 29 C LIG 1 -5.509 -1.660 -3.480 0.00 0.00 +0.130 A ATOM 30 C LIG 1 -6.518 -2.486 -4.213 0.00 0.00 +0.088 C ATOM 31 N LIG 1 -5.834 -1.231 -2.252 0.00 0.00 -0.218 NA ATOM 32 C LIG 1 -4.947 -0.463 -1.602 0.00 0.00 +0.127 A ATOM 33 C LIG 1 -3.750 -0.113 -2.207 0.00 0.00 +0.087 A BRANCH 32 34 ATOM 34 N LIG 1 -5.275 0.017 -0.337 0.00 0.00 -0.313 N ATOM 35 C LIG 1 -6.634 -0.279 0.142 0.00 0.00 +0.122 C ATOM 36 C LIG 1 -6.903 0.440 1.486 0.00 0.00 +0.103 C ATOM 37 N LIG 1 -5.928 0.157 2.557 0.00 0.00 -0.300 NA ATOM 38 C LIG 1 -4.708 -0.491 2.048 0.00 0.00 +0.103 C ATOM 39 C LIG 1 -4.224 0.087 0.696 0.00 0.00 +0.122 C BRANCH 37 40 ATOM 40 C LIG 1 -6.498 -0.499 3.734 0.00 0.00 +0.081 C ATOM 41 C LIG 1 -7.072 -1.898 3.520 0.00 0.00 +0.020 C ENDBRANCH 37 40 ENDBRANCH 32 34 ENDBRANCH 25 27 ENDBRANCH 3 25 TORSDOF 8