REMARK Name = BDB023464 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.677 -0.545 -0.579 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -1.724 0.226 -1.262 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.394 -0.172 -1.221 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.763 0.494 -1.808 0.00 0.00 +0.250 C ATOM 5 N LIG 1 1.895 -0.191 -1.396 0.00 0.00 -0.257 N ATOM 6 C LIG 1 1.553 -1.445 -0.686 0.00 0.00 +0.194 C ATOM 7 O LIG 1 0.691 1.471 -2.528 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.053 -1.298 -0.548 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.868 -2.046 0.152 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.488 -3.120 0.853 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -2.217 -1.681 0.138 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 2.277 -1.499 0.671 0.00 0.00 +0.007 A ATOM 13 C LIG 1 3.265 -2.462 0.951 0.00 0.00 +0.010 A ATOM 14 C LIG 1 3.941 -2.474 2.175 0.00 0.00 +0.020 A ATOM 15 C LIG 1 3.642 -1.520 3.142 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 4.484 -1.527 4.641 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 2.671 -0.556 2.897 0.00 0.00 +0.020 A ATOM 18 C LIG 1 1.996 -0.544 1.673 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 6 19 ATOM 19 O LIG 1 1.943 -2.487 -1.589 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 1.317 -3.753 -1.443 0.00 0.00 +0.197 C ENDBRANCH 6 19 BRANCH 1 21 ATOM 21 C LIG 1 -4.178 -0.174 -0.542 0.00 0.00 +0.094 C BRANCH 21 22 ATOM 22 C LIG 1 -4.484 0.524 0.827 0.00 0.00 +0.030 C ATOM 23 C LIG 1 -5.942 0.390 1.308 0.00 0.00 +0.035 C ATOM 24 C LIG 1 -6.198 1.346 2.465 0.00 0.00 +0.160 C ATOM 25 O LIG 1 -6.027 2.717 2.113 0.00 0.00 -0.380 OA ATOM 26 C LIG 1 -5.148 2.969 1.020 0.00 0.00 +0.160 C ATOM 27 C LIG 1 -3.992 1.982 0.942 0.00 0.00 +0.035 C ENDBRANCH 21 22 BRANCH 21 29 ATOM 28 C LIG 1 -6.106 0.718 -2.090 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -4.610 0.603 -1.820 0.00 0.00 +0.036 C ENDBRANCH 21 29 BRANCH 21 30 ATOM 30 O LIG 1 -4.890 -1.424 -0.561 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 -4.649 -1.883 -1.384 0.00 0.00 +0.211 HD ENDBRANCH 21 30 ENDBRANCH 1 21 BRANCH 5 32 ATOM 32 C LIG 1 3.143 0.006 -2.117 0.00 0.00 +0.147 C BRANCH 32 33 ATOM 33 C LIG 1 4.382 0.036 -1.249 0.00 0.00 -0.026 A ATOM 34 C LIG 1 4.644 1.061 -0.310 0.00 0.00 -0.031 A ATOM 35 C LIG 1 5.789 0.961 0.507 0.00 0.00 +0.024 A ATOM 36 C LIG 1 6.676 -0.105 0.368 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 8.062 -0.204 1.381 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 6.447 -1.088 -0.585 0.00 0.00 +0.020 A ATOM 39 C LIG 1 5.307 -1.018 -1.386 0.00 0.00 +0.007 A BRANCH 34 40 ATOM 40 C LIG 1 3.726 2.253 -0.108 0.00 0.00 +0.155 C BRANCH 40 41 ATOM 41 C LIG 1 4.405 3.601 -0.230 0.00 0.00 +0.309 C ATOM 42 O LIG 1 4.205 4.527 0.544 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 5.220 3.728 -1.303 0.00 0.00 -0.480 OA ATOM 44 H LIG 1 5.292 2.916 -1.841 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 34 40 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 11