REMARK Name = BDB053497 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.462 -0.141 -0.657 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.321 -1.565 -0.321 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 0.004 -1.673 0.644 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -0.396 -1.996 -0.905 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.773 0.702 -0.209 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 -0.487 2.096 -0.357 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 0.351 2.280 0.102 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -2.069 0.387 -0.976 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -3.270 1.252 -0.505 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 -4.167 0.332 0.329 0.00 0.00 +0.216 C ATOM 11 N LIG 1 -3.769 0.206 1.644 0.00 0.00 -0.315 N ATOM 12 H LIG 1 -3.024 0.797 1.992 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -5.122 -0.285 -0.139 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 -4.441 -0.675 2.586 0.00 0.00 +0.111 C BRANCH 14 15 ATOM 15 C LIG 1 -5.595 -0.014 3.381 0.00 0.00 -0.005 C ATOM 16 C LIG 1 -6.162 -1.063 4.363 0.00 0.00 +0.014 C ATOM 17 C LIG 1 -5.045 1.165 4.211 0.00 0.00 +0.014 C BRANCH 15 18 ATOM 18 C LIG 1 -6.734 0.513 2.473 0.00 0.00 +0.113 C BRANCH 18 19 ATOM 19 N LIG 1 -7.267 -0.561 1.613 0.00 0.00 -0.194 NA ATOM 20 H LIG 1 -6.619 -0.840 0.859 0.00 0.00 +0.148 HD BRANCH 19 21 ATOM 21 S LIG 1 -8.838 -0.420 1.028 0.00 0.00 +0.027 S ATOM 22 O LIG 1 -9.110 -1.622 0.271 0.00 0.00 -0.158 OA ATOM 23 O LIG 1 -9.690 0.003 2.117 0.00 0.00 -0.158 OA ATOM 24 C LIG 1 -8.688 0.929 -0.124 0.00 0.00 +0.214 C ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 25 ATOM 25 C LIG 1 -4.058 1.901 -1.679 0.00 0.00 -0.005 C ATOM 26 C LIG 1 -3.180 2.835 -2.527 0.00 0.00 +0.008 C ATOM 27 C LIG 1 -5.243 2.728 -1.155 0.00 0.00 +0.008 C ENDBRANCH 9 25 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 28 ATOM 28 C LIG 1 0.775 0.017 -2.165 0.00 0.00 +0.025 C BRANCH 28 29 ATOM 29 C LIG 1 2.192 -0.470 -2.580 0.00 0.00 -0.003 C BRANCH 29 30 ATOM 30 C LIG 1 2.200 -0.844 -4.098 0.00 0.00 -0.014 C ATOM 31 C LIG 1 1.924 0.330 -5.043 0.00 0.00 +0.007 C ATOM 32 C LIG 1 3.480 -1.563 -4.530 0.00 0.00 +0.007 C ENDBRANCH 29 30 BRANCH 29 33 ATOM 33 C LIG 1 3.242 0.597 -2.169 0.00 0.00 +0.039 C BRANCH 33 38 ATOM 34 C LIG 1 6.155 -1.299 -0.576 0.00 0.00 +0.162 A ATOM 35 C LIG 1 7.239 -0.840 -1.348 0.00 0.00 +0.162 A ATOM 36 C LIG 1 7.014 0.084 -2.373 0.00 0.00 +0.049 A ATOM 37 C LIG 1 5.723 0.544 -2.640 0.00 0.00 +0.007 A ATOM 38 C LIG 1 4.634 0.076 -1.898 0.00 0.00 -0.043 A ATOM 39 C LIG 1 4.863 -0.845 -0.863 0.00 0.00 +0.053 A BRANCH 35 40 ATOM 40 O LIG 1 8.476 -1.333 -1.009 0.00 0.00 -0.491 OA ATOM 41 C LIG 1 9.560 -1.032 -1.877 0.00 0.00 +0.277 C ENDBRANCH 35 40 BRANCH 34 42 ATOM 42 O LIG 1 6.467 -2.188 0.423 0.00 0.00 -0.488 OA BRANCH 42 43 ATOM 43 C LIG 1 5.491 -2.522 1.406 0.00 0.00 +0.231 C BRANCH 43 44 ATOM 44 C LIG 1 5.302 -1.425 2.452 0.00 0.00 +0.069 C BRANCH 44 45 ATOM 45 C LIG 1 6.626 -0.957 3.054 0.00 0.00 +0.163 C BRANCH 45 47 ATOM 46 C LIG 1 6.203 -0.551 5.358 0.00 0.00 +0.193 C ATOM 47 O LIG 1 6.388 0.023 4.070 0.00 0.00 -0.383 OA ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 34 42 ENDBRANCH 33 38 ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 23