REMARK Name = BDB043379 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.969 -0.038 -2.520 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -0.734 -0.677 -0.871 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.545 0.254 -0.489 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.038 -1.123 -1.922 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.038 -2.271 -2.356 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -1.742 -1.500 -0.202 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -1.041 -2.385 0.852 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -1.954 -3.339 1.651 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -2.773 -4.254 0.720 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.206 -5.535 1.421 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.003 -6.370 1.863 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -0.760 -5.532 2.166 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -1.127 -4.144 2.678 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -2.860 -0.590 0.386 0.00 0.00 +0.136 C BRANCH 14 15 ATOM 15 O LIG 1 -2.301 0.321 1.342 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 -2.022 -0.199 2.118 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.575 0.206 -0.725 0.00 0.00 +0.053 C BRANCH 17 18 ATOM 18 C LIG 1 -4.645 1.236 -0.305 0.00 0.00 +0.081 C BRANCH 18 20 ATOM 19 C LIG 1 -5.913 0.046 1.647 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -5.984 0.704 0.267 0.00 0.00 +0.001 C ATOM 21 C LIG 1 -6.690 -0.234 -0.717 0.00 0.00 +0.009 C ENDBRANCH 18 20 BRANCH 18 22 ATOM 22 N LIG 1 -4.064 2.196 0.641 0.00 0.00 -0.191 NA ATOM 23 H LIG 1 -3.324 1.830 1.255 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 S LIG 1 -4.021 3.837 0.371 0.00 0.00 +0.032 S ATOM 25 O LIG 1 -5.237 4.215 -0.314 0.00 0.00 -0.158 OA ATOM 26 O LIG 1 -3.677 4.414 1.654 0.00 0.00 -0.158 OA BRANCH 24 27 ATOM 27 C LIG 1 -2.600 4.053 -0.738 0.00 0.00 +0.142 C ATOM 28 C LIG 1 -2.059 5.478 -0.606 0.00 0.00 +0.033 C ATOM 29 C LIG 1 -2.947 3.772 -2.195 0.00 0.00 +0.033 C ENDBRANCH 24 27 ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 30 ATOM 30 N LIG 1 2.022 0.286 -1.550 0.00 0.00 -0.302 N ATOM 31 H LIG 1 2.822 -0.339 -1.511 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 1.819 1.163 -0.509 0.00 0.00 +0.234 C ATOM 33 O LIG 1 0.733 1.717 -0.329 0.00 0.00 -0.274 OA BRANCH 32 34 ATOM 34 C LIG 1 3.025 1.369 0.430 0.00 0.00 +0.166 C BRANCH 34 35 ATOM 35 N LIG 1 2.805 2.616 1.155 0.00 0.00 -0.269 N ATOM 36 H LIG 1 1.864 2.997 1.195 0.00 0.00 +0.153 HD ATOM 37 C LIG 1 3.765 3.358 1.770 0.00 0.00 +0.401 C ATOM 38 O LIG 1 3.499 4.399 2.351 0.00 0.00 -0.226 OA BRANCH 37 39 ATOM 39 O LIG 1 4.993 2.799 1.655 0.00 0.00 -0.445 OA BRANCH 39 40 ATOM 40 C LIG 1 6.154 3.424 2.261 0.00 0.00 +0.107 C ATOM 41 C LIG 1 6.424 4.807 1.660 0.00 0.00 +0.055 C ATOM 42 C LIG 1 6.023 3.475 3.787 0.00 0.00 +0.055 C ATOM 43 C LIG 1 7.324 2.495 1.901 0.00 0.00 +0.055 C ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 34 35 BRANCH 34 44 ATOM 44 C LIG 1 3.183 0.183 1.399 0.00 0.00 +0.067 C BRANCH 44 45 ATOM 45 C LIG 1 3.780 -1.043 0.751 0.00 0.00 -0.045 A ATOM 46 C LIG 1 5.114 -1.040 0.319 0.00 0.00 +0.004 A ATOM 47 C LIG 1 5.649 -2.154 -0.328 0.00 0.00 +0.000 A ATOM 48 C LIG 1 4.860 -3.281 -0.546 0.00 0.00 +0.000 A ATOM 49 C LIG 1 3.538 -3.300 -0.108 0.00 0.00 +0.000 A ATOM 50 C LIG 1 3.002 -2.190 0.544 0.00 0.00 +0.004 A ENDBRANCH 44 45 ENDBRANCH 34 44 ENDBRANCH 32 34 ENDBRANCH 1 30 BRANCH 1 51 ATOM 51 C LIG 1 1.596 -0.499 -3.847 0.00 0.00 +0.086 C BRANCH 51 52 ATOM 52 C LIG 1 0.606 -0.581 -4.958 0.00 0.00 +0.038 A ATOM 53 N LIG 1 -0.241 -1.651 -5.121 0.00 0.00 -0.348 N ATOM 54 H LIG 1 -0.305 -2.457 -4.508 0.00 0.00 +0.166 HD ATOM 55 C LIG 1 -1.019 -1.398 -6.212 0.00 0.00 +0.196 A ATOM 56 N LIG 1 -0.718 -0.244 -6.761 0.00 0.00 -0.244 NA ATOM 57 C LIG 1 0.293 0.272 -5.993 0.00 0.00 +0.133 A ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 21