REMARK Name = BDB045279 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.244 -0.606 2.393 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -0.025 -1.198 2.405 0.00 0.00 -0.295 N ATOM 3 O LIG 1 1.563 0.320 3.139 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 3.433 -0.828 -0.636 0.00 0.00 +0.163 A ATOM 5 C LIG 1 4.366 -1.809 -0.255 0.00 0.00 +0.162 A ATOM 6 C LIG 1 4.266 -2.375 1.021 0.00 0.00 +0.050 A ATOM 7 C LIG 1 3.235 -1.989 1.885 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.284 -1.058 1.461 0.00 0.00 +0.041 A ATOM 9 C LIG 1 2.391 -0.451 0.211 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 5.322 -2.125 -1.182 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 6.251 -3.146 -0.845 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 3.473 -0.260 -1.885 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 4.365 0.865 -1.893 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 4.352 1.450 -3.302 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 5.142 2.746 -3.398 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 7.292 3.684 -3.167 0.00 0.00 +0.193 C ATOM 17 O LIG 1 6.504 2.507 -3.048 0.00 0.00 -0.383 OA ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 8 BRANCH 2 18 ATOM 18 C LIG 1 -0.483 -2.384 1.641 0.00 0.00 +0.070 C ATOM 19 C LIG 1 0.083 -3.686 2.206 0.00 0.00 +0.028 C ATOM 20 C LIG 1 -0.299 -2.296 0.128 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 -0.953 -0.670 3.418 0.00 0.00 +0.114 C BRANCH 21 22 ATOM 22 C LIG 1 -1.584 0.673 2.997 0.00 0.00 +0.040 C ATOM 23 C LIG 1 -2.819 0.471 2.100 0.00 0.00 +0.096 C ATOM 24 C LIG 1 -4.022 0.740 3.025 0.00 0.00 +0.101 C ATOM 25 N LIG 1 -3.478 0.821 4.380 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 -4.060 1.411 4.975 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -2.150 1.407 4.211 0.00 0.00 +0.087 C BRANCH 23 28 ATOM 28 N LIG 1 -2.793 1.438 0.992 0.00 0.00 -0.190 NA ATOM 29 H LIG 1 -2.477 2.396 1.140 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 S LIG 1 -3.410 1.074 -0.518 0.00 0.00 +0.034 S ATOM 31 O LIG 1 -3.003 -0.278 -0.833 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 -3.037 2.205 -1.342 0.00 0.00 -0.158 OA BRANCH 30 33 ATOM 33 C LIG 1 -5.186 1.119 -0.229 0.00 0.00 +0.220 C BRANCH 33 34 ATOM 34 C LIG 1 -5.909 0.887 -1.530 0.00 0.00 -0.025 A ATOM 35 C LIG 1 -6.208 -0.415 -1.957 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -6.877 -0.627 -3.164 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -7.251 0.457 -3.955 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.953 1.754 -3.544 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.285 1.971 -2.338 0.00 0.00 +0.005 A ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 14