REMARK Name = BDB043342 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.535 -0.568 1.000 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.940 -0.335 1.606 0.00 0.00 +0.242 C ATOM 3 N LIG 1 -2.921 -0.043 0.677 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.699 -0.047 -0.310 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -2.184 -0.373 2.809 0.00 0.00 -0.273 OA BRANCH 3 6 ATOM 6 C LIG 1 -4.262 0.374 1.087 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -5.138 -0.810 1.608 0.00 0.00 +0.163 C BRANCH 7 8 ATOM 8 O LIG 1 -6.217 -0.267 2.401 0.00 0.00 -0.387 OA ATOM 9 H LIG 1 -5.804 0.098 3.208 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -5.797 -1.751 0.570 0.00 0.00 +0.145 C BRANCH 10 11 ATOM 11 O LIG 1 -6.799 -1.032 -0.152 0.00 0.00 -0.389 OA ATOM 12 H LIG 1 -7.321 -0.578 0.541 0.00 0.00 +0.210 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 -4.802 -2.404 -0.393 0.00 0.00 +0.037 C BRANCH 13 14 ATOM 14 C LIG 1 -5.356 -3.610 -1.185 0.00 0.00 -0.015 C ATOM 15 C LIG 1 -6.503 -3.245 -2.127 0.00 0.00 +0.007 C ATOM 16 C LIG 1 -4.221 -4.254 -1.989 0.00 0.00 +0.007 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 -4.929 1.232 -0.008 0.00 0.00 +0.028 C BRANCH 17 18 ATOM 18 C LIG 1 -4.149 2.511 -0.418 0.00 0.00 -0.009 C ATOM 19 C LIG 1 -3.851 3.465 0.745 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -5.115 4.074 1.352 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -6.189 4.407 0.314 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -5.615 4.535 -1.090 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -4.901 3.258 -1.544 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 O LIG 1 0.462 -0.271 1.983 0.00 0.00 -0.355 OA BRANCH 24 25 ATOM 25 C LIG 1 1.660 0.309 1.439 0.00 0.00 +0.209 C BRANCH 25 26 ATOM 26 C LIG 1 2.860 -0.120 2.313 0.00 0.00 +0.245 C ATOM 27 N LIG 1 4.008 -0.619 1.696 0.00 0.00 -0.299 N ATOM 28 C LIG 1 5.057 -1.139 2.574 0.00 0.00 +0.110 C ATOM 29 C LIG 1 6.050 -2.018 1.832 0.00 0.00 +0.050 C ATOM 30 C LIG 1 6.715 -1.242 0.696 0.00 0.00 +0.123 C ATOM 31 C LIG 1 5.711 -0.397 -0.099 0.00 0.00 +0.050 C ATOM 32 C LIG 1 4.255 -0.694 0.257 0.00 0.00 +0.110 C ATOM 33 O LIG 1 2.803 -0.025 3.544 0.00 0.00 -0.273 OA BRANCH 30 34 ATOM 34 O LIG 1 7.369 -2.202 -0.142 0.00 0.00 -0.354 OA BRANCH 34 35 ATOM 35 C LIG 1 8.409 -1.664 -0.980 0.00 0.00 +0.325 C BRANCH 35 36 ATOM 36 S LIG 1 9.902 -1.039 -0.177 0.00 0.00 -0.010 S ATOM 37 O LIG 1 10.399 -2.039 0.748 0.00 0.00 -0.172 OA ATOM 38 O LIG 1 9.649 0.321 0.264 0.00 0.00 -0.172 OA ATOM 39 C LIG 1 11.053 -0.950 -1.526 0.00 0.00 +0.196 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 25 26 BRANCH 25 40 ATOM 40 C LIG 1 1.524 1.840 1.474 0.00 0.00 +0.076 C BRANCH 40 41 ATOM 41 C LIG 1 2.513 2.545 0.578 0.00 0.00 -0.044 A ATOM 42 C LIG 1 3.748 2.969 1.085 0.00 0.00 +0.004 A ATOM 43 C LIG 1 4.676 3.593 0.252 0.00 0.00 +0.000 A ATOM 44 C LIG 1 4.379 3.799 -1.094 0.00 0.00 +0.000 A ATOM 45 C LIG 1 3.152 3.382 -1.608 0.00 0.00 +0.000 A ATOM 46 C LIG 1 2.222 2.756 -0.776 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 25 40 ENDBRANCH 24 25 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 C LIG 1 -0.353 -2.028 0.564 0.00 0.00 +0.041 C BRANCH 47 48 ATOM 48 C LIG 1 -0.902 -2.371 -0.823 0.00 0.00 +0.003 C BRANCH 48 50 ATOM 49 C LIG 1 -0.644 -2.180 -3.317 0.00 0.00 +0.004 C ATOM 50 C LIG 1 -0.121 -1.718 -1.964 0.00 0.00 -0.003 C ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 21