REMARK Name = BDB023742 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.132 -1.947 1.831 0.00 0.00 +0.109 C ATOM 2 N LIG 1 0.147 -1.926 0.482 0.00 0.00 -0.316 N ATOM 3 H LIG 1 0.102 -1.032 0.012 0.00 0.00 +0.148 HD ATOM 4 C LIG 1 1.304 -2.792 0.245 0.00 0.00 +0.134 C ATOM 5 C LIG 1 0.924 -3.906 -0.730 0.00 0.00 +0.047 C ATOM 6 C LIG 1 1.456 -3.405 1.670 0.00 0.00 +0.265 C ATOM 7 O LIG 1 2.251 -4.280 1.983 0.00 0.00 -0.271 OA ATOM 8 N LIG 1 0.574 -2.783 2.544 0.00 0.00 -0.166 NA ENDROOT BRANCH 1 11 ATOM 9 C LIG 1 -2.955 -1.127 0.828 0.00 0.00 +0.229 C ATOM 10 N LIG 1 -2.020 -0.352 1.497 0.00 0.00 -0.289 N ATOM 11 C LIG 1 -1.144 -1.004 2.480 0.00 0.00 +0.139 C ATOM 12 C LIG 1 -0.386 0.150 3.129 0.00 0.00 +0.062 C ATOM 13 C LIG 1 -1.406 1.274 3.142 0.00 0.00 +0.134 C ATOM 14 C LIG 1 -2.227 1.047 1.868 0.00 0.00 +0.139 C ATOM 15 O LIG 1 -3.063 -2.330 1.096 0.00 0.00 -0.275 OA BRANCH 13 16 ATOM 16 O LIG 1 -0.775 2.544 3.169 0.00 0.00 -0.390 OA ATOM 17 H LIG 1 -0.157 2.606 2.421 0.00 0.00 +0.210 HD ENDBRANCH 13 16 BRANCH 9 18 ATOM 18 C LIG 1 -3.746 -0.576 -0.364 0.00 0.00 +0.166 C BRANCH 18 22 ATOM 19 C LIG 1 -5.921 3.833 0.229 0.00 0.00 +0.091 C ATOM 20 C LIG 1 -5.588 2.399 0.307 0.00 0.00 +0.169 A ATOM 21 N LIG 1 -4.501 1.854 -0.326 0.00 0.00 -0.196 NA ATOM 22 C LIG 1 -4.591 0.584 0.003 0.00 0.00 +0.240 A ATOM 23 O LIG 1 -5.663 0.317 0.810 0.00 0.00 -0.337 OA ATOM 24 N LIG 1 -6.318 1.531 1.017 0.00 0.00 -0.062 NA ENDBRANCH 18 22 BRANCH 18 25 ATOM 25 C LIG 1 -2.884 -0.432 -1.645 0.00 0.00 +0.004 C ATOM 26 C LIG 1 -1.859 0.704 -1.655 0.00 0.00 +0.008 C ATOM 27 C LIG 1 -3.769 -0.327 -2.895 0.00 0.00 +0.008 C ENDBRANCH 18 25 ENDBRANCH 9 18 ENDBRANCH 1 11 BRANCH 4 28 ATOM 28 C LIG 1 2.472 -1.932 -0.234 0.00 0.00 -0.016 A ATOM 29 C LIG 1 3.621 -1.717 0.544 0.00 0.00 +0.007 A ATOM 30 C LIG 1 4.665 -0.906 0.083 0.00 0.00 +0.009 A ATOM 31 C LIG 1 4.591 -0.283 -1.167 0.00 0.00 -0.010 A ATOM 32 C LIG 1 3.450 -0.486 -1.949 0.00 0.00 +0.009 A ATOM 33 C LIG 1 2.407 -1.297 -1.490 0.00 0.00 +0.007 A BRANCH 31 34 ATOM 34 C LIG 1 5.684 0.570 -1.632 0.00 0.00 +0.042 A ATOM 35 C LIG 1 6.241 1.708 -1.062 0.00 0.00 +0.053 A ATOM 36 C LIG 1 5.823 2.376 0.200 0.00 0.00 +0.067 C ATOM 37 N LIG 1 7.295 2.264 -1.773 0.00 0.00 -0.252 NA ATOM 38 C LIG 1 7.524 1.554 -2.853 0.00 0.00 +0.156 A ATOM 39 S LIG 1 6.510 0.198 -3.094 0.00 0.00 -0.075 S ENDBRANCH 31 34 ENDBRANCH 4 28 TORSDOF 7