REMARK Name = BDB044855 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.194 -0.675 -1.663 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.287 -0.644 -0.570 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.559 -0.419 -1.044 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.714 -0.255 -2.032 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.033 -0.800 0.623 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.720 -0.226 -0.172 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.009 1.288 -0.018 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -2.902 2.106 0.683 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -2.706 1.727 2.156 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -1.498 2.444 2.765 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -1.211 3.805 2.125 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -2.485 4.469 1.617 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.206 3.616 0.569 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.945 -0.957 -0.796 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -5.060 -0.592 -2.178 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -5.520 0.267 -2.216 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.829 -2.493 -0.615 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -5.063 -2.798 0.771 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -6.023 -2.802 0.923 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.818 -3.324 -1.456 0.00 0.00 +0.037 C BRANCH 20 21 ATOM 21 C LIG 1 -5.401 -3.604 -2.916 0.00 0.00 -0.015 C ATOM 22 C LIG 1 -4.133 -4.460 -3.004 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -6.542 -4.315 -3.649 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 1.134 -0.609 -1.055 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.445 -1.458 -0.603 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 1.579 0.583 -0.509 0.00 0.00 +0.233 C ATOM 27 O LIG 1 0.989 1.651 -0.679 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 2.860 0.463 0.343 0.00 0.00 +0.167 C BRANCH 28 29 ATOM 29 N LIG 1 3.409 1.846 0.430 0.00 0.00 -0.168 NA ATOM 30 H LIG 1 2.723 2.502 0.813 0.00 0.00 +0.150 HD BRANCH 29 31 ATOM 31 S LIG 1 4.898 2.050 1.123 0.00 0.00 +0.098 S ATOM 32 O LIG 1 5.812 1.086 0.567 0.00 0.00 -0.141 OA ATOM 33 O LIG 1 4.697 2.189 2.544 0.00 0.00 -0.141 OA BRANCH 31 34 ATOM 34 N LIG 1 5.256 3.567 0.494 0.00 0.00 -0.162 NA ATOM 35 C LIG 1 6.370 4.293 1.179 0.00 0.00 +0.138 C ATOM 36 C LIG 1 7.732 3.825 0.665 0.00 0.00 +0.177 C ATOM 37 O LIG 1 7.837 4.024 -0.752 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 6.827 3.272 -1.446 0.00 0.00 +0.177 C ATOM 39 C LIG 1 5.417 3.668 -0.992 0.00 0.00 +0.138 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 2.501 -0.139 1.716 0.00 0.00 +0.065 C BRANCH 40 41 ATOM 41 C LIG 1 3.443 -1.244 2.150 0.00 0.00 -0.045 A ATOM 42 C LIG 1 4.341 -1.043 3.205 0.00 0.00 +0.004 A ATOM 43 C LIG 1 5.221 -2.054 3.597 0.00 0.00 +0.000 A ATOM 44 C LIG 1 5.213 -3.284 2.938 0.00 0.00 +0.000 A ATOM 45 C LIG 1 4.311 -3.506 1.899 0.00 0.00 +0.000 A ATOM 46 C LIG 1 3.429 -2.494 1.510 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 C LIG 1 -0.330 -1.892 -2.603 0.00 0.00 +0.058 C BRANCH 47 49 ATOM 48 C LIG 1 -0.033 -3.709 -0.809 0.00 0.00 +0.004 C ATOM 49 C LIG 1 -0.095 -3.292 -2.080 0.00 0.00 -0.032 C ENDBRANCH 47 49 ENDBRANCH 1 47 TORSDOF 19