REMARK Name = BDB052196 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.049 -0.817 0.233 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.789 -0.148 1.131 0.00 0.00 +0.050 A ATOM 3 C LIG 1 -2.184 -0.282 1.058 0.00 0.00 -0.027 A ATOM 4 C LIG 1 -2.731 -1.101 0.063 0.00 0.00 +0.005 A ATOM 5 C LIG 1 -1.900 -1.771 -0.834 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.512 -1.630 -0.751 0.00 0.00 +0.045 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.384 -0.589 0.426 0.00 0.00 -0.486 OA BRANCH 7 8 ATOM 8 C LIG 1 2.293 -1.247 -0.461 0.00 0.00 +0.288 C BRANCH 8 11 ATOM 9 C LIG 1 3.808 -0.588 2.478 0.00 0.00 +0.088 C ATOM 10 C LIG 1 4.296 -0.665 1.091 0.00 0.00 +0.129 A ATOM 11 C LIG 1 3.711 -0.923 -0.132 0.00 0.00 +0.120 A ATOM 12 N LIG 1 4.677 -0.869 -1.118 0.00 0.00 -0.210 NA ATOM 13 C LIG 1 5.788 -0.568 -0.472 0.00 0.00 +0.228 A ATOM 14 O LIG 1 5.626 -0.432 0.881 0.00 0.00 -0.440 OA BRANCH 13 15 ATOM 15 C LIG 1 7.136 -0.370 -1.000 0.00 0.00 +0.037 A ATOM 16 C LIG 1 8.223 -0.060 -0.166 0.00 0.00 +0.014 A ATOM 17 C LIG 1 9.503 0.125 -0.698 0.00 0.00 +0.021 A ATOM 18 C LIG 1 9.708 0.002 -2.070 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 11.282 0.230 -2.725 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 8.644 -0.304 -2.915 0.00 0.00 +0.021 A ATOM 21 C LIG 1 7.365 -0.489 -2.380 0.00 0.00 +0.014 A ENDBRANCH 13 15 ENDBRANCH 8 11 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 22 ATOM 22 C LIG 1 -3.079 0.458 2.021 0.00 0.00 +0.147 C BRANCH 22 23 ATOM 23 N LIG 1 -3.694 1.649 1.444 0.00 0.00 -0.252 N ATOM 24 C LIG 1 -4.996 1.685 0.984 0.00 0.00 +0.404 C ATOM 25 O LIG 1 -5.507 2.672 0.465 0.00 0.00 -0.226 OA BRANCH 24 26 ATOM 26 O LIG 1 -5.658 0.510 1.175 0.00 0.00 -0.447 OA BRANCH 26 27 ATOM 27 C LIG 1 -7.010 0.480 0.667 0.00 0.00 +0.178 C ATOM 28 C LIG 1 -7.727 -0.885 0.808 0.00 0.00 +0.045 C ATOM 29 C LIG 1 -7.289 -1.202 -0.632 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -7.171 0.314 -0.866 0.00 0.00 +0.045 C ENDBRANCH 26 27 ENDBRANCH 24 26 BRANCH 23 31 ATOM 31 C LIG 1 -2.854 2.820 1.196 0.00 0.00 +0.231 C BRANCH 31 32 ATOM 32 C LIG 1 -2.260 2.927 -0.205 0.00 0.00 +0.322 C ATOM 33 O LIG 1 -1.429 3.757 -0.546 0.00 0.00 -0.249 OA BRANCH 32 34 ATOM 34 O LIG 1 -2.745 2.054 -1.107 0.00 0.00 -0.480 OA ATOM 35 H LIG 1 -2.271 2.271 -1.934 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 23 31 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 11