REMARK Name = BDB044976 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.478 0.725 0.241 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.294 -0.187 1.401 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.617 -0.614 2.109 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.689 -0.992 1.072 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.884 0.036 -0.054 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -3.663 1.272 0.444 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -1.560 0.555 -0.621 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -1.513 0.899 -1.808 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.539 -1.436 1.070 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.323 -2.224 -0.072 0.00 0.00 +0.007 A ATOM 11 C LIG 1 1.097 -3.362 -0.322 0.00 0.00 +0.020 A ATOM 12 C LIG 1 2.093 -3.734 0.575 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 3.053 -5.125 0.261 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 2.313 -2.984 1.725 0.00 0.00 +0.020 A ATOM 15 C LIG 1 1.535 -1.849 1.975 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.156 0.298 3.211 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.052 -0.247 4.152 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.570 0.531 5.189 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -4.663 -0.169 6.318 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.209 1.867 5.313 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.323 2.424 4.394 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -1.802 1.646 3.355 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.700 1.505 -0.317 0.00 0.00 +0.102 C BRANCH 23 25 ATOM 24 C LIG 1 1.708 3.794 0.255 0.00 0.00 +0.009 C ATOM 25 C LIG 1 1.416 2.375 0.767 0.00 0.00 +0.005 C ATOM 26 C LIG 1 2.693 1.782 1.364 0.00 0.00 +0.009 C ENDBRANCH 23 25 BRANCH 23 27 ATOM 27 C LIG 1 1.585 0.616 -1.205 0.00 0.00 +0.208 C BRANCH 27 28 ATOM 28 S LIG 1 2.498 1.516 -2.453 0.00 0.00 +0.034 S ATOM 29 O LIG 1 1.609 2.449 -3.109 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 3.749 1.955 -1.871 0.00 0.00 -0.158 OA BRANCH 28 31 ATOM 31 N LIG 1 2.869 0.313 -3.566 0.00 0.00 -0.181 NA ATOM 32 C LIG 1 1.798 -0.256 -4.415 0.00 0.00 +0.109 C ATOM 33 C LIG 1 2.035 -1.760 -4.371 0.00 0.00 +0.018 C ATOM 34 C LIG 1 3.538 -1.864 -4.190 0.00 0.00 +0.018 C ATOM 35 C LIG 1 3.832 -0.746 -3.199 0.00 0.00 +0.109 C ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 -3.725 -0.586 -1.202 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -3.028 -1.699 -1.953 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -3.186 -2.885 -1.704 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -2.169 -1.276 -2.906 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -2.052 -0.293 -2.914 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 10