REMARK Name = BDB034932 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.152 0.331 -0.812 0.00 0.00 -0.004 A ATOM 2 C LIG 1 2.201 1.691 -0.380 0.00 0.00 -0.010 A ATOM 3 C LIG 1 1.101 2.225 0.355 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.177 3.568 0.803 0.00 0.00 +0.010 A ATOM 5 C LIG 1 2.267 4.389 0.527 0.00 0.00 +0.001 A ATOM 6 C LIG 1 3.327 3.881 -0.197 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -0.030 1.402 0.628 0.00 0.00 +0.078 A ATOM 8 C LIG 1 -0.047 0.041 0.259 0.00 0.00 +0.006 A ATOM 9 C LIG 1 3.294 2.557 -0.636 0.00 0.00 +0.009 A ATOM 10 C LIG 1 1.040 -0.464 -0.460 0.00 0.00 +0.017 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -1.143 -0.874 0.613 0.00 0.00 -0.016 A ATOM 12 C LIG 1 -1.230 -1.428 1.893 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -2.278 -2.296 2.236 0.00 0.00 +0.024 A ATOM 14 C LIG 1 -3.273 -2.652 1.312 0.00 0.00 +0.045 A ATOM 15 C LIG 1 -3.165 -2.102 0.026 0.00 0.00 +0.024 A ATOM 16 C LIG 1 -2.119 -1.233 -0.320 0.00 0.00 +0.010 A BRANCH 14 17 ATOM 17 N LIG 1 -4.346 -3.530 1.665 0.00 0.00 -0.202 N ATOM 18 C LIG 1 -4.605 -3.992 2.942 0.00 0.00 +0.258 C ATOM 19 O LIG 1 -4.056 -3.797 4.012 0.00 0.00 -0.269 OA ATOM 20 C LIG 1 -5.784 -4.847 2.862 0.00 0.00 +0.050 A ATOM 21 C LIG 1 -6.194 -4.875 1.549 0.00 0.00 +0.050 A ATOM 22 C LIG 1 -7.295 -5.604 1.142 0.00 0.00 +0.014 A ATOM 23 C LIG 1 -7.990 -6.320 2.122 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -7.572 -6.290 3.467 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -6.453 -5.545 3.851 0.00 0.00 +0.014 A ATOM 26 C LIG 1 -5.275 -4.043 0.779 0.00 0.00 +0.258 C ATOM 27 O LIG 1 -5.406 -3.932 -0.427 0.00 0.00 -0.269 OA ENDBRANCH 14 17 ENDBRANCH 8 11 BRANCH 7 28 ATOM 28 N LIG 1 -1.201 1.950 1.279 0.00 0.00 -0.104 N ATOM 29 C LIG 1 -1.163 1.991 2.676 0.00 0.00 +0.425 C ATOM 30 O LIG 1 -0.282 1.510 3.376 0.00 0.00 -0.224 OA BRANCH 28 31 ATOM 31 S LIG 1 -2.475 2.442 0.304 0.00 0.00 +0.084 S ATOM 32 O LIG 1 -3.737 2.252 0.991 0.00 0.00 -0.149 OA ATOM 33 O LIG 1 -2.307 1.921 -1.041 0.00 0.00 -0.149 OA BRANCH 31 34 ATOM 34 C LIG 1 -2.221 4.205 0.180 0.00 0.00 +0.109 A ATOM 35 C LIG 1 -2.785 5.055 1.135 0.00 0.00 +0.032 A ATOM 36 C LIG 1 -2.603 6.438 1.029 0.00 0.00 +0.047 A ATOM 37 C LIG 1 -1.874 6.971 -0.037 0.00 0.00 +0.120 A ATOM 38 C LIG 1 -1.337 6.111 -1.001 0.00 0.00 +0.047 A ATOM 39 C LIG 1 -1.517 4.730 -0.905 0.00 0.00 +0.032 A BRANCH 37 40 ATOM 40 O LIG 1 -1.619 8.297 -0.253 0.00 0.00 -0.495 OA ATOM 41 C LIG 1 -2.180 9.220 0.672 0.00 0.00 +0.277 C ENDBRANCH 37 40 ENDBRANCH 31 34 ENDBRANCH 28 31 BRANCH 29 42 ATOM 42 O LIG 1 -2.159 2.657 3.284 0.00 0.00 -0.465 OA ATOM 43 H LIG 1 -1.959 2.518 4.232 0.00 0.00 +0.297 HD ENDBRANCH 29 42 ENDBRANCH 7 28 BRANCH 1 44 ATOM 44 C LIG 1 3.227 -0.370 -1.648 0.00 0.00 +0.274 C BRANCH 44 45 ATOM 45 S LIG 1 4.582 -0.874 -0.608 0.00 0.00 +0.014 S ATOM 46 O LIG 1 5.420 0.256 -0.249 0.00 0.00 -0.168 OA ATOM 47 O LIG 1 4.057 -1.737 0.439 0.00 0.00 -0.168 OA BRANCH 45 51 ATOM 48 C LIG 1 7.099 -3.678 -3.213 0.00 0.00 +0.120 A ATOM 49 C LIG 1 7.501 -2.354 -3.010 0.00 0.00 +0.047 A ATOM 50 C LIG 1 6.742 -1.489 -2.219 0.00 0.00 +0.030 A ATOM 51 C LIG 1 5.560 -1.952 -1.643 0.00 0.00 +0.090 A ATOM 52 C LIG 1 5.157 -3.280 -1.820 0.00 0.00 +0.030 A ATOM 53 C LIG 1 5.926 -4.139 -2.611 0.00 0.00 +0.047 A BRANCH 48 55 ATOM 54 C LIG 1 7.605 -5.781 -4.204 0.00 0.00 +0.277 C ATOM 55 O LIG 1 7.936 -4.412 -4.008 0.00 0.00 -0.495 OA ENDBRANCH 48 55 ENDBRANCH 45 51 ENDBRANCH 44 45 BRANCH 44 56 ATOM 56 C LIG 1 3.671 0.362 -2.876 0.00 0.00 +0.334 C ATOM 57 O LIG 1 4.795 0.703 -3.198 0.00 0.00 -0.248 OA BRANCH 56 58 ATOM 58 O LIG 1 2.643 0.618 -3.720 0.00 0.00 -0.479 OA ATOM 59 H LIG 1 3.042 1.113 -4.468 0.00 0.00 +0.295 HD ENDBRANCH 56 58 ENDBRANCH 44 56 ENDBRANCH 1 44 TORSDOF 13