REMARK Name = BDB011073 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.296 0.017 0.393 0.00 0.00 -0.324 N ATOM 2 C LIG 1 -1.524 -1.250 -0.108 0.00 0.00 +0.114 A ATOM 3 C LIG 1 -2.489 -1.050 -1.088 0.00 0.00 +0.182 A ATOM 4 N LIG 1 -2.965 -2.013 -1.891 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 -2.417 -3.205 -1.653 0.00 0.00 +0.202 A ATOM 6 N LIG 1 -1.498 -3.520 -0.710 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 -2.921 0.239 -1.111 0.00 0.00 -0.212 NA ATOM 8 C LIG 1 -1.046 -2.538 0.106 0.00 0.00 +0.102 A ATOM 9 C LIG 1 -2.231 0.855 -0.176 0.00 0.00 +0.123 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -2.863 -4.336 -2.498 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -2.360 -5.561 -2.270 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -1.692 -5.825 -1.565 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -2.923 -6.386 -3.161 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -2.711 -7.584 -3.260 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -3.781 -5.657 -3.946 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -3.712 -4.306 -3.473 0.00 0.00 -0.051 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.119 -2.950 1.147 0.00 0.00 +0.022 A ATOM 18 C LIG 1 1.146 -3.469 0.836 0.00 0.00 +0.033 A ATOM 19 C LIG 1 2.012 -3.848 1.857 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 3.575 -4.453 1.494 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 1.586 -3.713 3.168 0.00 0.00 +0.130 A ATOM 22 N LIG 1 0.367 -3.237 3.514 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -0.458 -2.886 2.498 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 C LIG 1 -2.536 2.360 0.204 0.00 0.00 +0.056 C ATOM 25 C LIG 1 -3.045 2.647 1.605 0.00 0.00 +0.020 C ATOM 26 C LIG 1 -4.006 2.679 0.461 0.00 0.00 +0.020 C BRANCH 24 27 ATOM 27 C LIG 1 -1.741 3.384 -0.582 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -0.741 4.179 -0.002 0.00 0.00 +0.128 A ATOM 29 F LIG 1 -0.441 4.023 1.297 0.00 0.00 -0.205 F ATOM 30 C LIG 1 -0.018 5.121 -0.733 0.00 0.00 +0.038 A ATOM 31 C LIG 1 -0.280 5.293 -2.088 0.00 0.00 +0.003 A ATOM 32 C LIG 1 -1.262 4.519 -2.701 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -1.981 3.579 -1.956 0.00 0.00 +0.007 A ENDBRANCH 24 27 ENDBRANCH 9 24 BRANCH 1 34 ATOM 34 C LIG 1 -0.271 0.423 1.340 0.00 0.00 +0.127 C BRANCH 34 39 ATOM 35 C LIG 1 5.367 1.086 -0.126 0.00 0.00 +0.007 C ATOM 36 C LIG 1 3.944 1.284 0.391 0.00 0.00 -0.014 C ATOM 37 C LIG 1 3.613 0.251 1.476 0.00 0.00 +0.003 C ATOM 38 C LIG 1 2.172 0.386 1.966 0.00 0.00 +0.005 C ATOM 39 C LIG 1 1.169 0.294 0.806 0.00 0.00 +0.009 C ATOM 40 C LIG 1 1.497 1.349 -0.259 0.00 0.00 +0.005 C ATOM 41 C LIG 1 2.934 1.210 -0.761 0.00 0.00 +0.003 C ENDBRANCH 34 39 ENDBRANCH 1 34 TORSDOF 6