REMARK Name = BDB008529 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.203 -1.829 -1.076 0.00 0.00 -0.284 N ATOM 2 H LIG 1 -0.718 -2.604 -1.466 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 5 ATOM 3 C LIG 1 3.399 -1.271 -0.224 0.00 0.00 +0.039 A ATOM 4 C LIG 1 2.013 -1.067 -0.294 0.00 0.00 +0.036 A ATOM 5 C LIG 1 1.180 -1.988 -0.936 0.00 0.00 +0.034 A ATOM 6 C LIG 1 1.781 -3.124 -1.508 0.00 0.00 +0.023 A ATOM 7 C LIG 1 3.159 -3.344 -1.428 0.00 0.00 +0.003 A ATOM 8 C LIG 1 3.972 -2.418 -0.781 0.00 0.00 +0.013 A BRANCH 3 10 ATOM 9 O LIG 1 3.813 0.252 1.499 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 4.237 -0.253 0.468 0.00 0.00 +0.248 C ATOM 11 N LIG 1 5.429 0.037 -0.174 0.00 0.00 -0.282 N ATOM 12 H LIG 1 5.567 -0.383 -1.084 0.00 0.00 +0.155 HD BRANCH 11 13 ATOM 13 C LIG 1 6.433 0.931 0.250 0.00 0.00 +0.034 A ATOM 14 C LIG 1 6.406 1.614 1.468 0.00 0.00 +0.025 A ATOM 15 C LIG 1 7.446 2.483 1.819 0.00 0.00 +0.022 A ATOM 16 C LIG 1 8.517 2.671 0.951 0.00 0.00 +0.041 A ATOM 17 CL LIG 1 9.795 3.737 1.383 0.00 0.00 -0.084 Cl ATOM 18 C LIG 1 8.559 1.997 -0.266 0.00 0.00 +0.022 A ATOM 19 C LIG 1 7.520 1.128 -0.614 0.00 0.00 +0.025 A ENDBRANCH 11 13 ENDBRANCH 3 10 ENDBRANCH 1 5 BRANCH 1 20 ATOM 20 C LIG 1 -1.106 -0.837 -0.701 0.00 0.00 +0.221 A ATOM 21 N LIG 1 -2.394 -1.118 -0.960 0.00 0.00 -0.199 NA ATOM 22 C LIG 1 -3.328 -0.213 -0.612 0.00 0.00 +0.128 A ATOM 23 C LIG 1 -2.989 0.993 -0.041 0.00 0.00 +0.063 A ATOM 24 C LIG 1 -1.653 1.203 0.177 0.00 0.00 +0.118 A ATOM 25 N LIG 1 -0.704 0.309 -0.140 0.00 0.00 -0.223 NA BRANCH 22 26 ATOM 26 N LIG 1 -4.646 -0.552 -0.930 0.00 0.00 -0.299 N ATOM 27 H LIG 1 -4.643 -1.449 -1.407 0.00 0.00 +0.154 HD BRANCH 26 28 ATOM 28 C LIG 1 -5.875 -0.264 -0.314 0.00 0.00 +0.033 A ATOM 29 C LIG 1 -5.995 0.239 0.987 0.00 0.00 +0.035 A ATOM 30 C LIG 1 -7.251 0.544 1.541 0.00 0.00 +0.057 A ATOM 31 C LIG 1 -8.405 0.330 0.774 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -8.303 -0.168 -0.522 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -7.048 -0.457 -1.058 0.00 0.00 +0.023 A BRANCH 30 34 ATOM 34 C LIG 1 -7.372 1.074 2.948 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -6.186 1.481 3.481 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -7.874 0.148 3.811 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -8.204 2.150 3.031 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 22 26 ENDBRANCH 1 20 TORSDOF 7