REMARK Name = BDB043518 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.135 -1.173 -0.392 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.722 -2.242 -0.216 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.329 -3.085 0.189 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.275 -0.033 -0.626 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.174 -2.016 -0.076 0.00 0.00 +0.108 C BRANCH 5 6 ATOM 6 C LIG 1 2.847 -3.247 0.571 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 2.841 -3.217 2.120 0.00 0.00 -0.009 C ATOM 8 C LIG 1 3.704 -4.365 2.694 0.00 0.00 +0.003 C ATOM 9 C LIG 1 2.866 -5.522 3.224 0.00 0.00 +0.000 C ATOM 10 C LIG 1 1.931 -5.074 4.347 0.00 0.00 +0.000 C ATOM 11 C LIG 1 1.428 -3.640 4.180 0.00 0.00 +0.000 C ATOM 12 C LIG 1 1.420 -3.212 2.717 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 2.777 -1.649 -1.463 0.00 0.00 +0.213 C BRANCH 13 14 ATOM 14 C LIG 1 4.185 -1.026 -1.341 0.00 0.00 +0.349 C ATOM 15 F LIG 1 5.139 -1.982 -1.170 0.00 0.00 -0.192 F ATOM 16 F LIG 1 4.228 -0.267 -0.195 0.00 0.00 -0.192 F BRANCH 14 17 ATOM 17 C LIG 1 4.453 -0.109 -2.550 0.00 0.00 +0.285 C ATOM 18 N LIG 1 3.904 1.166 -2.403 0.00 0.00 -0.309 N ATOM 19 H LIG 1 3.736 1.460 -1.444 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 5.057 -0.449 -3.564 0.00 0.00 -0.269 OA BRANCH 18 21 ATOM 21 C LIG 1 4.130 2.188 -3.413 0.00 0.00 +0.118 C BRANCH 21 22 ATOM 22 C LIG 1 3.205 3.404 -3.248 0.00 0.00 +0.060 C ATOM 23 C LIG 1 3.526 4.236 -2.006 0.00 0.00 +0.020 C BRANCH 22 24 ATOM 24 S LIG 1 3.103 4.497 -4.730 0.00 0.00 -0.156 S BRANCH 24 25 ATOM 25 C LIG 1 4.802 4.474 -5.405 0.00 0.00 +0.066 C ATOM 26 C LIG 1 5.802 5.254 -4.571 0.00 0.00 +0.015 C ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 14 17 ENDBRANCH 13 14 BRANCH 13 27 ATOM 27 O LIG 1 2.752 -2.812 -2.313 0.00 0.00 -0.383 OA ATOM 28 H LIG 1 1.834 -3.134 -2.318 0.00 0.00 +0.210 HD ENDBRANCH 13 27 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 29 ATOM 29 C LIG 1 -1.640 -1.503 -0.309 0.00 0.00 +0.163 C BRANCH 29 30 ATOM 30 N LIG 1 -2.297 -0.237 0.027 0.00 0.00 -0.302 N ATOM 31 H LIG 1 -2.139 0.513 -0.641 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 -2.377 0.154 1.353 0.00 0.00 +0.233 C ATOM 33 O LIG 1 -2.154 -0.609 2.291 0.00 0.00 -0.274 OA BRANCH 32 34 ATOM 34 C LIG 1 -2.718 1.634 1.551 0.00 0.00 +0.167 C BRANCH 34 35 ATOM 35 N LIG 1 -3.429 1.797 2.833 0.00 0.00 -0.168 NA ATOM 36 H LIG 1 -3.059 1.212 3.587 0.00 0.00 +0.150 HD BRANCH 35 37 ATOM 37 S LIG 1 -5.087 1.828 2.865 0.00 0.00 +0.098 S ATOM 38 O LIG 1 -5.433 2.091 4.242 0.00 0.00 -0.141 OA ATOM 39 O LIG 1 -5.565 2.650 1.782 0.00 0.00 -0.141 OA BRANCH 37 40 ATOM 40 N LIG 1 -5.418 0.216 2.530 0.00 0.00 -0.162 NA ATOM 41 C LIG 1 -6.388 -0.428 3.473 0.00 0.00 +0.138 C ATOM 42 C LIG 1 -6.884 -1.766 2.911 0.00 0.00 +0.177 C ATOM 43 O LIG 1 -7.573 -1.638 1.654 0.00 0.00 -0.377 OA ATOM 44 C LIG 1 -7.149 -0.496 0.892 0.00 0.00 +0.177 C ATOM 45 C LIG 1 -5.668 -0.170 1.105 0.00 0.00 +0.138 C ENDBRANCH 37 40 ENDBRANCH 35 37 ENDBRANCH 34 35 BRANCH 34 46 ATOM 46 C LIG 1 -1.400 2.431 1.589 0.00 0.00 +0.065 C BRANCH 46 47 ATOM 47 C LIG 1 -1.410 3.593 0.622 0.00 0.00 -0.045 A ATOM 48 C LIG 1 -0.675 3.540 -0.572 0.00 0.00 +0.004 A ATOM 49 C LIG 1 -0.692 4.619 -1.458 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -1.452 5.752 -1.165 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -2.194 5.809 0.013 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -2.175 4.734 0.903 0.00 0.00 +0.004 A ENDBRANCH 46 47 ENDBRANCH 34 46 ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 53 ATOM 53 C LIG 1 -2.167 -2.043 -1.645 0.00 0.00 +0.058 C BRANCH 53 55 ATOM 54 C LIG 1 -2.587 -4.511 -1.816 0.00 0.00 +0.004 C ATOM 55 C LIG 1 -1.761 -3.463 -1.931 0.00 0.00 -0.032 C ENDBRANCH 53 55 ENDBRANCH 29 53 ENDBRANCH 1 29 TORSDOF 21