REMARK Name = BDB060819 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.125 -2.612 0.290 0.00 0.00 +0.047 C ATOM 2 C LIG 1 -1.804 -1.456 -0.370 0.00 0.00 -0.013 A ATOM 3 C LIG 1 -2.959 -0.790 0.174 0.00 0.00 +0.087 A ATOM 4 C LIG 1 -3.413 0.253 -0.624 0.00 0.00 +0.078 A ATOM 5 C LIG 1 -4.531 0.998 -0.213 0.00 0.00 +0.140 A ATOM 6 N LIG 1 -5.130 0.620 0.941 0.00 0.00 -0.211 NA ATOM 7 C LIG 1 -4.634 -0.401 1.661 0.00 0.00 +0.164 A ATOM 8 S LIG 1 -2.458 0.384 -2.045 0.00 0.00 -0.087 S ATOM 9 N LIG 1 -3.559 -1.130 1.339 0.00 0.00 -0.226 NA ATOM 10 C LIG 1 -1.411 -0.887 -1.573 0.00 0.00 +0.009 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -5.333 -0.745 2.908 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -6.464 -0.052 3.336 0.00 0.00 +0.124 A ATOM 13 N LIG 1 -7.162 -0.313 4.473 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -6.735 -1.315 5.251 0.00 0.00 +0.116 A ATOM 15 C LIG 1 -5.619 -2.074 4.925 0.00 0.00 +0.044 A ATOM 16 C LIG 1 -4.919 -1.786 3.751 0.00 0.00 +0.016 A BRANCH 14 17 ATOM 17 N LIG 1 -7.452 -1.584 6.420 0.00 0.00 -0.343 N ATOM 18 H LIG 1 -7.797 -2.538 6.398 0.00 0.00 +0.144 HD ATOM 19 H LIG 1 -6.842 -1.482 7.225 0.00 0.00 +0.144 HD ENDBRANCH 14 17 ENDBRANCH 7 11 BRANCH 5 20 ATOM 20 N LIG 1 -5.056 2.068 -0.961 0.00 0.00 -0.310 N ATOM 21 C LIG 1 -6.476 2.352 -0.657 0.00 0.00 +0.134 C ATOM 22 C LIG 1 -6.971 3.489 -1.565 0.00 0.00 +0.178 C ATOM 23 O LIG 1 -6.178 4.677 -1.393 0.00 0.00 -0.377 OA ATOM 24 C LIG 1 -4.801 4.403 -1.703 0.00 0.00 +0.178 C ATOM 25 C LIG 1 -4.231 3.288 -0.810 0.00 0.00 +0.134 C ENDBRANCH 5 20 BRANCH 10 26 ATOM 26 C LIG 1 -0.258 -1.268 -2.470 0.00 0.00 +0.127 C BRANCH 26 27 ATOM 27 N LIG 1 0.752 -0.206 -2.575 0.00 0.00 -0.295 NA ATOM 28 C LIG 1 1.626 -0.435 -3.744 0.00 0.00 +0.104 C ATOM 29 C LIG 1 2.987 0.269 -3.638 0.00 0.00 +0.123 C ATOM 30 N LIG 1 3.739 -0.193 -2.469 0.00 0.00 -0.293 N ATOM 31 C LIG 1 5.111 0.074 -2.428 0.00 0.00 +0.282 C ATOM 32 O LIG 1 5.633 0.766 -3.303 0.00 0.00 -0.267 OA ATOM 33 C LIG 1 2.932 -0.597 -1.312 0.00 0.00 +0.123 C ATOM 34 C LIG 1 1.518 0.021 -1.336 0.00 0.00 +0.104 C BRANCH 31 35 ATOM 35 C LIG 1 5.901 -0.494 -1.349 0.00 0.00 +0.191 A ATOM 36 O LIG 1 7.010 0.203 -0.949 0.00 0.00 -0.449 OA ATOM 37 C LIG 1 7.621 -0.499 0.049 0.00 0.00 +0.148 A ATOM 38 C LIG 1 6.913 -1.672 0.292 0.00 0.00 +0.022 A ATOM 39 C LIG 1 7.378 -2.553 1.284 0.00 0.00 +0.012 A ATOM 40 C LIG 1 8.534 -2.215 1.999 0.00 0.00 +0.002 A ATOM 41 C LIG 1 9.220 -1.028 1.731 0.00 0.00 +0.017 A ATOM 42 C LIG 1 8.780 -0.134 0.739 0.00 0.00 +0.079 A ATOM 43 C LIG 1 5.821 -1.667 -0.617 0.00 0.00 +0.063 A BRANCH 42 44 ATOM 44 C LIG 1 9.541 1.108 0.479 0.00 0.00 +0.245 C ATOM 45 O LIG 1 10.527 1.398 1.147 0.00 0.00 -0.270 OA ATOM 46 N LIG 1 9.118 1.921 -0.532 0.00 0.00 -0.325 N ATOM 47 H LIG 1 9.654 2.752 -0.736 0.00 0.00 +0.145 HD ATOM 48 H LIG 1 8.334 1.688 -1.132 0.00 0.00 +0.145 HD ENDBRANCH 42 44 ENDBRANCH 31 35 ENDBRANCH 26 27 ENDBRANCH 10 26 TORSDOF 7