REMARK Name = BDB039071 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.709 -3.314 1.127 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.085 -2.375 0.325 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.643 -2.176 0.384 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.142 -0.964 -0.360 0.00 0.00 +0.002 A ATOM 5 C LIG 1 4.006 -0.122 -1.111 0.00 0.00 -0.021 A ATOM 6 C LIG 1 3.490 1.018 -1.754 0.00 0.00 +0.047 A ATOM 7 C LIG 1 2.127 1.336 -1.711 0.00 0.00 +0.048 A ATOM 8 C LIG 1 1.290 0.481 -0.986 0.00 0.00 +0.071 A ATOM 9 N LIG 1 -0.066 0.489 -0.720 0.00 0.00 -0.327 N ATOM 10 C LIG 1 -0.362 -0.638 0.023 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.745 -1.308 0.288 0.00 0.00 -0.232 NA ATOM 12 CL LIG 1 4.513 2.107 -2.629 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 5.484 -0.447 -1.145 0.00 0.00 +0.056 C ATOM 14 C LIG 1 1.769 -0.641 -0.329 0.00 0.00 +0.094 A ATOM 15 C LIG 1 5.758 -1.923 -0.879 0.00 0.00 +0.116 C ATOM 16 O LIG 1 6.874 -3.668 0.991 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 17 ATOM 17 C LIG 1 -1.722 -1.117 0.470 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -2.571 -1.635 -0.697 0.00 0.00 +0.012 C ATOM 19 C LIG 1 -3.920 -2.136 -0.192 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -4.720 -1.052 0.540 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -3.894 0.172 0.963 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -2.463 -0.147 1.402 0.00 0.00 +0.012 C BRANCH 20 23 ATOM 23 C LIG 1 -5.477 -1.649 1.706 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -6.676 -1.871 1.738 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.696 -1.970 2.753 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -5.316 -2.362 3.404 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 10 17 BRANCH 1 28 ATOM 27 C LIG 1 5.490 -4.775 2.946 0.00 0.00 +0.282 C ATOM 28 O LIG 1 4.883 -3.807 2.091 0.00 0.00 -0.454 OA ENDBRANCH 1 28 BRANCH 9 29 ATOM 29 C LIG 1 -0.974 1.522 -1.187 0.00 0.00 +0.128 C BRANCH 29 30 ATOM 30 C LIG 1 -0.831 2.832 -0.409 0.00 0.00 +0.057 C BRANCH 30 31 ATOM 31 C LIG 1 -1.882 3.831 -0.823 0.00 0.00 -0.046 A ATOM 32 C LIG 1 -1.724 4.583 -1.996 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -2.709 5.489 -2.391 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -3.860 5.650 -1.621 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.025 4.907 -0.454 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.042 4.001 -0.056 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 9 29 TORSDOF 7