REMARK Name = BDB009880 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.395 0.520 -0.434 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.127 -0.748 -0.214 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.479 -0.638 0.546 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -3.202 0.671 0.195 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.333 1.933 0.316 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.057 2.275 1.799 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.962 1.782 -0.348 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.334 2.801 -0.645 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.278 -1.568 -1.500 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.924 -1.066 -2.638 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.055 -1.845 -3.792 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.545 -3.139 -3.817 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.706 -4.096 -5.237 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.906 -3.662 -2.697 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.774 -2.882 -1.545 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.452 -0.920 2.054 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -1.286 -0.902 2.838 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -1.343 -1.178 4.208 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 0.100 -1.130 5.147 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -2.553 -1.483 4.822 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.718 -1.514 4.062 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.667 -1.236 2.694 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.049 0.397 -0.755 0.00 0.00 +0.098 C BRANCH 23 24 ATOM 24 C LIG 1 1.410 0.528 -2.223 0.00 0.00 +0.011 C ATOM 25 C LIG 1 1.747 1.855 -2.870 0.00 0.00 +0.006 C ATOM 26 C LIG 1 0.517 1.115 -3.295 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.957 1.227 0.193 0.00 0.00 +0.140 C BRANCH 27 32 ATOM 28 C LIG 1 5.519 -0.735 2.557 0.00 0.00 +0.041 C ATOM 29 C LIG 1 4.903 -0.910 1.176 0.00 0.00 +0.107 C ATOM 30 C LIG 1 3.417 -0.522 1.198 0.00 0.00 +0.246 C ATOM 31 O LIG 1 2.534 -1.118 1.802 0.00 0.00 -0.273 OA ATOM 32 N LIG 1 3.243 0.589 0.418 0.00 0.00 -0.222 N ATOM 33 C LIG 1 4.412 0.943 -0.180 0.00 0.00 +0.309 C ATOM 34 O LIG 1 4.608 1.847 -0.973 0.00 0.00 -0.252 OA ATOM 35 N LIG 1 5.397 0.082 0.251 0.00 0.00 -0.285 N ATOM 36 H LIG 1 6.351 0.183 -0.072 0.00 0.00 +0.151 HD ATOM 37 C LIG 1 5.082 -2.319 0.628 0.00 0.00 +0.041 C ENDBRANCH 27 32 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 38 ATOM 38 C LIG 1 -3.079 3.160 -0.281 0.00 0.00 +0.136 C BRANCH 38 39 ATOM 39 C LIG 1 -3.152 3.194 -1.786 0.00 0.00 +0.306 C ATOM 40 O LIG 1 -3.051 2.256 -2.556 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 -3.419 4.431 -2.249 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 -3.411 4.334 -3.224 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 9