REMARK Name = BDB062920 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.871 2.156 -1.718 0.00 0.00 +0.056 A ATOM 2 C LIG 1 2.147 0.803 -2.048 0.00 0.00 +0.006 A ATOM 3 C LIG 1 1.122 -0.163 -1.866 0.00 0.00 +0.007 A ATOM 4 C LIG 1 1.398 -1.510 -2.195 0.00 0.00 +0.010 A ATOM 5 C LIG 1 2.644 -1.912 -2.673 0.00 0.00 +0.001 A ATOM 6 C LIG 1 3.648 -0.974 -2.843 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -0.141 0.252 -1.371 0.00 0.00 +0.060 A ATOM 8 C LIG 1 -0.393 1.597 -1.086 0.00 0.00 +0.027 A ATOM 9 C LIG 1 3.403 0.365 -2.538 0.00 0.00 +0.010 A ATOM 10 C LIG 1 0.613 2.541 -1.250 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 2.889 3.160 -1.767 0.00 0.00 -0.216 N ATOM 12 H LIG 1 3.569 3.121 -2.523 0.00 0.00 +0.174 HD BRANCH 11 13 ATOM 13 S LIG 1 3.578 3.687 -0.312 0.00 0.00 +0.072 S ATOM 14 O LIG 1 4.747 4.457 -0.683 0.00 0.00 -0.150 OA ATOM 15 O LIG 1 2.543 4.252 0.528 0.00 0.00 -0.150 OA BRANCH 13 19 ATOM 16 C LIG 1 4.974 -0.236 1.569 0.00 0.00 +0.120 A ATOM 17 C LIG 1 3.689 0.246 1.825 0.00 0.00 +0.047 A ATOM 18 C LIG 1 3.275 1.463 1.278 0.00 0.00 +0.032 A ATOM 19 C LIG 1 4.141 2.182 0.450 0.00 0.00 +0.109 A ATOM 20 C LIG 1 5.442 1.732 0.222 0.00 0.00 +0.032 A ATOM 21 C LIG 1 5.852 0.522 0.785 0.00 0.00 +0.047 A BRANCH 16 23 ATOM 22 C LIG 1 4.575 -2.320 2.632 0.00 0.00 +0.277 C ATOM 23 O LIG 1 5.494 -1.413 2.033 0.00 0.00 -0.495 OA ENDBRANCH 16 23 ENDBRANCH 13 19 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 7 24 ATOM 24 N LIG 1 -1.169 -0.723 -1.117 0.00 0.00 -0.194 N BRANCH 24 25 ATOM 25 S LIG 1 -1.243 -1.415 0.439 0.00 0.00 +0.075 S ATOM 26 O LIG 1 0.092 -1.756 0.885 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.298 -2.411 0.439 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -1.812 -0.080 1.478 0.00 0.00 +0.109 A ATOM 29 C LIG 1 -0.882 0.700 2.169 0.00 0.00 +0.032 A ATOM 30 C LIG 1 -1.331 1.734 2.991 0.00 0.00 +0.047 A ATOM 31 C LIG 1 -2.699 1.982 3.146 0.00 0.00 +0.120 A ATOM 32 C LIG 1 -3.622 1.175 2.477 0.00 0.00 +0.047 A ATOM 33 C LIG 1 -3.182 0.137 1.650 0.00 0.00 +0.032 A BRANCH 31 34 ATOM 34 O LIG 1 -2.997 3.025 3.978 0.00 0.00 -0.495 OA ATOM 35 C LIG 1 -4.373 3.334 4.160 0.00 0.00 +0.277 C ENDBRANCH 31 34 ENDBRANCH 25 28 ENDBRANCH 24 25 BRANCH 24 36 ATOM 36 C LIG 1 -2.449 -0.582 -1.854 0.00 0.00 +0.227 C BRANCH 36 37 ATOM 37 C LIG 1 -2.872 -1.967 -2.356 0.00 0.00 +0.242 C ATOM 38 N LIG 1 -4.164 -2.390 -2.082 0.00 0.00 -0.231 N ATOM 39 C LIG 1 -5.265 -1.559 -2.002 0.00 0.00 +0.281 C ATOM 40 O LIG 1 -5.284 -0.340 -1.984 0.00 0.00 -0.262 OA ATOM 41 S LIG 1 -6.736 -2.518 -1.893 0.00 0.00 -0.066 S ATOM 42 C LIG 1 -5.825 -4.060 -1.648 0.00 0.00 +0.098 C ATOM 43 C LIG 1 -4.503 -3.777 -2.323 0.00 0.00 +0.128 C ATOM 44 O LIG 1 -2.086 -2.683 -2.986 0.00 0.00 -0.273 OA ENDBRANCH 36 37 ENDBRANCH 24 36 ENDBRANCH 7 24 TORSDOF 10