REMARK Name = BDB001562 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.854 1.040 0.911 0.00 0.00 -0.315 NA ATOM 2 H LIG 1 -0.731 0.904 1.915 0.00 0.00 +0.122 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.419 0.794 0.224 0.00 0.00 +0.082 C BRANCH 3 4 ATOM 4 C LIG 1 1.152 -0.438 0.771 0.00 0.00 +0.032 C BRANCH 4 5 ATOM 5 C LIG 1 2.476 -0.687 0.045 0.00 0.00 +0.111 C BRANCH 5 6 ATOM 6 N LIG 1 3.464 0.366 0.384 0.00 0.00 -0.172 NA BRANCH 6 7 ATOM 7 S LIG 1 4.308 1.072 -0.919 0.00 0.00 +0.061 S ATOM 8 O LIG 1 5.179 2.112 -0.418 0.00 0.00 -0.153 OA ATOM 9 O LIG 1 3.343 1.351 -1.964 0.00 0.00 -0.153 OA BRANCH 7 13 ATOM 10 C LIG 1 7.026 -2.265 -2.497 0.00 0.00 +0.025 A ATOM 11 C LIG 1 7.479 -1.390 -1.505 0.00 0.00 +0.024 A ATOM 12 C LIG 1 6.659 -0.363 -1.030 0.00 0.00 +0.030 A ATOM 13 C LIG 1 5.351 -0.250 -1.506 0.00 0.00 +0.106 A ATOM 14 C LIG 1 4.876 -1.132 -2.479 0.00 0.00 +0.030 A ATOM 15 C LIG 1 5.706 -2.154 -2.946 0.00 0.00 +0.024 A BRANCH 10 16 ATOM 16 N LIG 1 7.806 -3.363 -2.875 0.00 0.00 -0.358 N ATOM 17 H LIG 1 7.568 -3.743 -3.787 0.00 0.00 +0.142 HD ATOM 18 H LIG 1 8.806 -3.211 -2.777 0.00 0.00 +0.142 HD ENDBRANCH 10 16 ENDBRANCH 7 13 ENDBRANCH 6 7 BRANCH 6 19 ATOM 19 C LIG 1 4.242 0.087 1.618 0.00 0.00 +0.144 C BRANCH 19 20 ATOM 20 C LIG 1 4.474 1.283 2.510 0.00 0.00 -0.032 A ATOM 21 C LIG 1 5.698 1.429 3.182 0.00 0.00 +0.005 A ATOM 22 C LIG 1 5.915 2.510 4.041 0.00 0.00 +0.000 A ATOM 23 C LIG 1 4.909 3.451 4.245 0.00 0.00 +0.000 A ATOM 24 C LIG 1 3.685 3.313 3.593 0.00 0.00 +0.000 A ATOM 25 C LIG 1 3.467 2.232 2.736 0.00 0.00 +0.005 A ENDBRANCH 19 20 ENDBRANCH 6 19 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 26 ATOM 26 C LIG 1 -1.962 0.209 0.432 0.00 0.00 +0.098 C BRANCH 26 27 ATOM 27 C LIG 1 -2.562 0.700 -0.898 0.00 0.00 +0.125 C BRANCH 27 28 ATOM 28 N LIG 1 -3.717 -0.170 -1.291 0.00 0.00 -0.171 NA BRANCH 28 29 ATOM 29 S LIG 1 -5.026 0.677 -1.998 0.00 0.00 +0.061 S ATOM 30 O LIG 1 -6.053 -0.263 -2.388 0.00 0.00 -0.153 OA ATOM 31 O LIG 1 -4.466 1.606 -2.958 0.00 0.00 -0.153 OA BRANCH 29 32 ATOM 32 C LIG 1 -5.664 1.592 -0.617 0.00 0.00 +0.106 A ATOM 33 C LIG 1 -5.599 2.986 -0.599 0.00 0.00 +0.030 A ATOM 34 C LIG 1 -6.102 3.678 0.505 0.00 0.00 +0.024 A ATOM 35 C LIG 1 -6.712 2.995 1.564 0.00 0.00 +0.025 A ATOM 36 C LIG 1 -6.724 1.596 1.549 0.00 0.00 +0.024 A ATOM 37 C LIG 1 -6.223 0.890 0.453 0.00 0.00 +0.030 A BRANCH 35 38 ATOM 38 N LIG 1 -7.104 3.688 2.715 0.00 0.00 -0.358 N ATOM 39 H LIG 1 -7.801 3.201 3.270 0.00 0.00 +0.142 HD ATOM 40 H LIG 1 -7.358 4.657 2.544 0.00 0.00 +0.142 HD ENDBRANCH 35 38 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 41 ATOM 41 C LIG 1 -3.297 -1.360 -2.077 0.00 0.00 +0.144 C BRANCH 41 42 ATOM 42 C LIG 1 -4.004 -2.625 -1.646 0.00 0.00 -0.032 A ATOM 43 C LIG 1 -4.868 -3.291 -2.527 0.00 0.00 +0.005 A ATOM 44 C LIG 1 -5.519 -4.463 -2.135 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -5.314 -4.982 -0.859 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -4.462 -4.329 0.028 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -3.812 -3.156 -0.362 0.00 0.00 +0.005 A ENDBRANCH 41 42 ENDBRANCH 28 41 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 17