REMARK Name = BDB031731 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.344 -1.993 1.964 0.00 0.00 -0.041 A ATOM 2 C LIG 1 2.531 -1.417 2.958 0.00 0.00 +0.031 A ATOM 3 C LIG 1 1.238 -1.004 2.612 0.00 0.00 +0.068 A ATOM 4 C LIG 1 0.710 -1.142 1.336 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -0.610 -0.592 1.416 0.00 0.00 +0.153 A ATOM 6 N LIG 1 -0.879 -0.179 2.658 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 1.509 -1.735 0.342 0.00 0.00 +0.014 A ATOM 8 N LIG 1 0.244 -0.421 3.344 0.00 0.00 -0.275 N ATOM 9 H LIG 1 0.266 -0.166 4.325 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 2.806 -2.155 0.675 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 5.488 1.292 -0.586 0.00 0.00 +0.120 A ATOM 12 C LIG 1 5.225 0.425 0.486 0.00 0.00 +0.052 A ATOM 13 C LIG 1 5.973 -0.734 0.626 0.00 0.00 -0.007 A ATOM 14 C LIG 1 5.970 -1.854 1.628 0.00 0.00 +0.081 C ATOM 15 C LIG 1 4.745 -2.466 2.276 0.00 0.00 +0.040 C ATOM 16 C LIG 1 7.100 -2.751 1.178 0.00 0.00 +0.228 C ATOM 17 N LIG 1 7.636 -2.187 0.034 0.00 0.00 -0.284 N ATOM 18 H LIG 1 8.414 -2.596 -0.461 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 7.453 -3.776 1.737 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 5.697 -1.606 3.084 0.00 0.00 +0.031 C ATOM 21 C LIG 1 6.989 -0.997 -0.304 0.00 0.00 +0.038 A ATOM 22 C LIG 1 7.277 -0.169 -1.368 0.00 0.00 +0.027 A ATOM 23 C LIG 1 6.509 0.991 -1.506 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 4.891 3.316 -1.689 0.00 0.00 +0.277 C ATOM 25 O LIG 1 4.683 2.399 -0.623 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -1.438 -0.569 0.345 0.00 0.00 -0.281 N ATOM 27 H LIG 1 -1.079 -0.907 -0.539 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -2.621 0.186 0.144 0.00 0.00 +0.148 A ATOM 29 C LIG 1 -3.476 -0.162 -0.903 0.00 0.00 +0.121 A ATOM 30 CL LIG 1 -3.047 -1.429 -2.010 0.00 0.00 -0.076 Cl ATOM 31 C LIG 1 -4.651 0.580 -1.046 0.00 0.00 +0.145 A ATOM 32 N LIG 1 -4.948 1.595 -0.212 0.00 0.00 -0.216 NA ATOM 33 C LIG 1 -4.070 1.867 0.768 0.00 0.00 +0.130 A ATOM 34 C LIG 1 -4.412 2.963 1.727 0.00 0.00 +0.088 C ATOM 35 N LIG 1 -2.929 1.197 0.977 0.00 0.00 -0.216 NA BRANCH 31 36 ATOM 36 N LIG 1 -5.593 0.271 -2.066 0.00 0.00 -0.311 N ATOM 37 C LIG 1 -6.251 1.474 -2.622 0.00 0.00 +0.129 C ATOM 38 C LIG 1 -7.596 1.757 -1.992 0.00 0.00 +0.185 C ATOM 39 S LIG 1 -8.711 0.433 -2.400 0.00 0.00 -0.028 S ATOM 40 O LIG 1 -9.258 0.702 -3.717 0.00 0.00 -0.174 OA ATOM 41 O LIG 1 -9.592 0.229 -1.265 0.00 0.00 -0.174 OA ATOM 42 C LIG 1 -7.658 -0.993 -2.535 0.00 0.00 +0.185 C ATOM 43 C LIG 1 -6.478 -0.822 -1.605 0.00 0.00 +0.129 C ENDBRANCH 31 36 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 5