REMARK Name = BDB019161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.515 -0.113 1.632 0.00 0.00 +0.252 C ATOM 2 C LIG 1 1.049 1.292 2.019 0.00 0.00 +0.195 C ATOM 3 C LIG 1 -0.312 0.959 2.607 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -0.828 -0.130 1.657 0.00 0.00 +0.185 C ATOM 5 O LIG 1 0.356 -0.843 1.187 0.00 0.00 -0.345 OA ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -1.620 0.436 0.439 0.00 0.00 +0.183 C ATOM 7 C LIG 1 -2.342 -0.644 -0.365 0.00 0.00 -0.013 A ATOM 8 C LIG 1 -3.747 -0.687 -0.427 0.00 0.00 -0.036 A ATOM 9 C LIG 1 -4.388 -1.684 -1.179 0.00 0.00 +0.024 A ATOM 10 C LIG 1 -3.635 -2.639 -1.859 0.00 0.00 +0.041 A ATOM 11 C LIG 1 -2.246 -2.604 -1.810 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -4.431 -3.860 -2.774 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -4.565 0.384 0.246 0.00 0.00 +0.096 C ATOM 14 C LIG 1 -3.756 1.105 1.324 0.00 0.00 +0.252 C ATOM 15 C LIG 1 -1.604 -1.608 -1.072 0.00 0.00 +0.008 A ATOM 16 O LIG 1 -2.489 1.511 0.827 0.00 0.00 -0.341 OA BRANCH 14 17 ATOM 17 O LIG 1 -3.647 0.359 2.525 0.00 0.00 -0.367 OA ATOM 18 H LIG 1 -3.721 -0.583 2.301 0.00 0.00 +0.212 HD ENDBRANCH 14 17 ENDBRANCH 4 6 BRANCH 1 24 ATOM 19 C LIG 1 5.032 0.311 -3.464 0.00 0.00 +0.066 C ATOM 20 C LIG 1 3.825 0.553 -2.614 0.00 0.00 +0.051 A ATOM 21 C LIG 1 3.680 0.077 -1.302 0.00 0.00 +0.040 A ATOM 22 C LIG 1 4.471 -0.685 -0.401 0.00 0.00 +0.031 A ATOM 23 C LIG 1 3.753 -0.824 0.767 0.00 0.00 +0.091 A ATOM 24 N LIG 1 2.548 -0.175 0.610 0.00 0.00 -0.303 N ATOM 25 C LIG 1 2.495 0.384 -0.644 0.00 0.00 +0.146 A ATOM 26 N LIG 1 1.476 1.104 -1.143 0.00 0.00 -0.218 NA ATOM 27 C LIG 1 1.712 1.505 -2.403 0.00 0.00 +0.223 A ATOM 28 N LIG 1 2.808 1.278 -3.152 0.00 0.00 -0.240 NA ENDBRANCH 1 24 BRANCH 2 29 ATOM 29 O LIG 1 1.878 1.933 2.992 0.00 0.00 -0.385 OA ATOM 30 H LIG 1 2.692 2.211 2.531 0.00 0.00 +0.210 HD ENDBRANCH 2 29 BRANCH 3 31 ATOM 31 O LIG 1 -0.111 0.408 3.924 0.00 0.00 -0.386 OA ATOM 32 H LIG 1 0.479 1.044 4.377 0.00 0.00 +0.210 HD ENDBRANCH 3 31 TORSDOF 5