REMARK Name = BDB061739 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.456 0.697 -0.431 0.00 0.00 -0.046 A ATOM 2 C LIG 1 1.324 -0.393 -0.561 0.00 0.00 +0.005 A ATOM 3 C LIG 1 2.708 -0.224 -0.441 0.00 0.00 +0.023 A ATOM 4 C LIG 1 3.248 1.038 -0.193 0.00 0.00 +0.035 A ATOM 5 C LIG 1 2.379 2.127 -0.054 0.00 0.00 +0.023 A ATOM 6 C LIG 1 0.995 1.960 -0.172 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 4.629 1.292 -0.050 0.00 0.00 -0.269 N ATOM 8 H LIG 1 4.883 2.256 0.099 0.00 0.00 +0.156 HD ATOM 9 C LIG 1 5.679 0.415 -0.282 0.00 0.00 +0.308 C ATOM 10 N LIG 1 6.881 1.006 0.086 0.00 0.00 -0.269 N ATOM 11 H LIG 1 6.806 1.821 0.674 0.00 0.00 +0.156 HD ATOM 12 O LIG 1 5.566 -0.713 -0.742 0.00 0.00 -0.252 OA BRANCH 10 13 ATOM 13 C LIG 1 8.183 0.490 -0.093 0.00 0.00 +0.036 A ATOM 14 C LIG 1 9.236 1.182 0.517 0.00 0.00 +0.043 A ATOM 15 C LIG 1 10.550 0.733 0.374 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 11.832 1.595 1.135 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 10.834 -0.402 -0.378 0.00 0.00 +0.020 A ATOM 18 C LIG 1 9.793 -1.091 -0.994 0.00 0.00 +0.003 A ATOM 19 C LIG 1 8.474 -0.645 -0.854 0.00 0.00 +0.023 A ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 20 ATOM 20 C LIG 1 -1.036 0.500 -0.544 0.00 0.00 +0.054 C BRANCH 20 21 ATOM 21 C LIG 1 -1.640 -0.022 0.765 0.00 0.00 +0.107 C BRANCH 21 22 ATOM 22 N LIG 1 -3.101 -0.133 0.682 0.00 0.00 -0.328 N ATOM 23 H LIG 1 -3.513 -0.123 1.612 0.00 0.00 +0.147 HD BRANCH 22 30 ATOM 24 C LIG 1 -7.324 -0.719 0.108 0.00 0.00 +0.156 A ATOM 25 C LIG 1 -7.704 -1.900 -0.525 0.00 0.00 +0.167 A ATOM 26 F LIG 1 -9.003 -2.170 -0.725 0.00 0.00 -0.202 F ATOM 27 C LIG 1 -6.760 -2.821 -0.971 0.00 0.00 +0.070 A ATOM 28 C LIG 1 -5.405 -2.598 -0.794 0.00 0.00 +0.079 A ATOM 29 C LIG 1 -4.992 -1.425 -0.143 0.00 0.00 +0.044 A ATOM 30 C LIG 1 -3.599 -1.274 0.011 0.00 0.00 +0.130 A ATOM 31 N LIG 1 -2.730 -2.180 -0.467 0.00 0.00 -0.220 NA ATOM 32 C LIG 1 -3.247 -3.251 -1.076 0.00 0.00 +0.223 A ATOM 33 N LIG 1 -4.546 -3.510 -1.254 0.00 0.00 -0.235 NA ATOM 34 C LIG 1 -5.965 -0.485 0.297 0.00 0.00 +0.062 A BRANCH 24 35 ATOM 35 O LIG 1 -8.342 0.109 0.490 0.00 0.00 -0.489 OA BRANCH 35 37 ATOM 36 C LIG 1 -9.273 2.118 1.369 0.00 0.00 +0.048 C ATOM 37 C LIG 1 -7.990 1.363 1.072 0.00 0.00 +0.226 C ENDBRANCH 35 37 ENDBRANCH 24 35 ENDBRANCH 22 30 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 8