REMARK Name = BDB029874 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.311 0.394 -1.217 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.241 -0.410 -0.570 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 2.561 0.415 -0.199 0.00 0.00 +0.262 C ATOM 4 N LIG 1 1.670 1.076 -1.027 0.00 0.00 -0.228 N ATOM 5 H LIG 1 2.003 1.617 -1.829 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 2.187 -0.500 0.534 0.00 0.00 -0.269 OA BRANCH 3 11 ATOM 7 C LIG 1 6.284 3.234 -2.088 0.00 0.00 +0.047 C ATOM 8 C LIG 1 5.804 2.197 -1.117 0.00 0.00 -0.014 A ATOM 9 C LIG 1 4.457 1.817 -1.111 0.00 0.00 +0.138 A ATOM 10 F LIG 1 3.624 2.413 -1.979 0.00 0.00 -0.204 F ATOM 11 C LIG 1 3.985 0.840 -0.233 0.00 0.00 +0.074 A ATOM 12 C LIG 1 4.888 0.231 0.652 0.00 0.00 +0.026 A ATOM 13 C LIG 1 6.247 0.585 0.662 0.00 0.00 +0.003 A ATOM 14 C LIG 1 6.693 1.571 -0.232 0.00 0.00 +0.016 A BRANCH 13 15 ATOM 15 C LIG 1 7.147 -0.074 1.598 0.00 0.00 +0.089 A ATOM 16 N LIG 1 6.711 -0.970 2.550 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 7.787 -1.356 3.196 0.00 0.00 +0.199 A ATOM 18 N LIG 1 8.902 -0.749 2.704 0.00 0.00 -0.339 N ATOM 19 C LIG 1 10.244 -0.951 3.185 0.00 0.00 +0.150 C ATOM 20 C LIG 1 8.517 0.073 1.681 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 3 11 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 0.026 -0.132 -2.813 0.00 0.00 +0.045 S ATOM 22 O LIG 1 0.712 0.796 -3.690 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 0.310 -1.548 -2.856 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -1.736 0.136 -2.972 0.00 0.00 +0.191 C BRANCH 24 25 ATOM 25 C LIG 1 -2.596 -0.578 -1.925 0.00 0.00 +0.029 C ATOM 26 C LIG 1 -4.029 -0.032 -1.969 0.00 0.00 +0.116 C ATOM 27 N LIG 1 -4.853 -0.623 -0.923 0.00 0.00 -0.267 N ATOM 28 C LIG 1 -5.817 0.150 -0.297 0.00 0.00 +0.403 C ATOM 29 O LIG 1 -6.067 1.305 -0.615 0.00 0.00 -0.226 OA ATOM 30 C LIG 1 -4.602 -2.013 -0.552 0.00 0.00 +0.111 C ATOM 31 C LIG 1 -3.900 -2.777 -1.666 0.00 0.00 +0.019 C ATOM 32 C LIG 1 -2.590 -2.110 -2.091 0.00 0.00 +0.008 C BRANCH 28 33 ATOM 33 O LIG 1 -6.436 -0.524 0.706 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 -7.475 0.102 1.501 0.00 0.00 +0.107 C ATOM 35 C LIG 1 -6.932 1.304 2.281 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -8.687 0.474 0.640 0.00 0.00 +0.055 C ATOM 37 C LIG 1 -7.901 -0.981 2.504 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8