REMARK Name = BDB036528 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.147 0.987 -1.415 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -0.870 0.663 -0.238 0.00 0.00 +0.078 A ATOM 3 C LIG 1 -0.374 1.061 1.010 0.00 0.00 +0.076 A ATOM 4 C LIG 1 0.829 1.762 1.022 0.00 0.00 +0.171 A ATOM 5 C LIG 1 1.571 2.085 -0.101 0.00 0.00 +0.068 A ATOM 6 C LIG 1 2.700 2.765 0.433 0.00 0.00 +0.188 A ATOM 7 N LIG 1 2.618 2.882 1.763 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 1.453 2.237 2.130 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.063 1.701 -1.357 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -0.016 0.782 -3.794 0.00 0.00 +0.277 C ATOM 11 O LIG 1 -0.735 0.553 -2.587 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 -2.081 -0.065 -0.385 0.00 0.00 -0.295 N ATOM 13 H LIG 1 -2.259 -0.220 -1.375 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 -2.972 -0.542 0.511 0.00 0.00 +0.145 A ATOM 15 N LIG 1 -2.927 -0.471 1.842 0.00 0.00 -0.158 NA ATOM 16 N LIG 1 -4.043 -1.088 2.253 0.00 0.00 -0.280 N ATOM 17 H LIG 1 -4.247 -1.134 3.251 0.00 0.00 +0.189 HD ATOM 18 C LIG 1 -4.821 -1.577 1.237 0.00 0.00 +0.041 A ATOM 19 C LIG 1 -4.139 -1.230 0.088 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 -6.102 -2.321 1.501 0.00 0.00 +0.036 C ATOM 21 C LIG 1 -6.818 -2.669 0.189 0.00 0.00 +0.014 C BRANCH 20 22 ATOM 22 C LIG 1 -7.065 -1.530 2.419 0.00 0.00 +0.037 C BRANCH 22 23 ATOM 23 C LIG 1 -6.904 -1.855 3.906 0.00 0.00 +0.156 C BRANCH 23 24 ATOM 24 O LIG 1 -5.611 -1.506 4.381 0.00 0.00 -0.395 OA ATOM 25 H LIG 1 -5.624 -1.644 5.347 0.00 0.00 +0.209 HD ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 26 ATOM 26 N LIG 1 3.822 3.301 -0.190 0.00 0.00 -0.196 N ATOM 27 H LIG 1 4.506 3.683 0.462 0.00 0.00 +0.175 HD BRANCH 26 28 ATOM 28 S LIG 1 4.584 2.628 -1.522 0.00 0.00 +0.081 S ATOM 29 O LIG 1 3.740 2.894 -2.668 0.00 0.00 -0.150 OA ATOM 30 O LIG 1 5.949 3.117 -1.515 0.00 0.00 -0.150 OA BRANCH 28 31 ATOM 31 C LIG 1 4.662 0.884 -1.192 0.00 0.00 +0.191 A ATOM 32 C LIG 1 4.229 -0.050 -2.142 0.00 0.00 +0.150 A ATOM 33 C LIG 1 4.229 -1.413 -1.837 0.00 0.00 +0.048 A ATOM 34 C LIG 1 4.710 -1.853 -0.610 0.00 0.00 +0.007 A ATOM 35 C LIG 1 5.185 -0.932 0.325 0.00 0.00 +0.048 A ATOM 36 C LIG 1 5.160 0.442 0.049 0.00 0.00 +0.150 A BRANCH 32 37 ATOM 37 O LIG 1 3.729 0.301 -3.365 0.00 0.00 -0.493 OA ATOM 38 C LIG 1 4.768 0.315 -4.347 0.00 0.00 +0.277 C ENDBRANCH 32 37 BRANCH 36 39 ATOM 39 O LIG 1 5.621 1.390 0.924 0.00 0.00 -0.493 OA ATOM 40 C LIG 1 5.784 1.006 2.285 0.00 0.00 +0.277 C ENDBRANCH 36 39 ENDBRANCH 28 31 ENDBRANCH 26 28 ENDBRANCH 6 26 TORSDOF 12