REMARK Name = BDB041362 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.480 0.823 0.775 0.00 0.00 -0.324 N ATOM 2 C LIG 1 2.139 2.191 0.317 0.00 0.00 +0.120 C ATOM 3 C LIG 1 0.984 2.781 1.164 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.233 1.943 1.263 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 0.178 0.583 1.692 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.299 -0.068 0.845 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.040 -0.688 -0.829 0.00 0.00 +0.129 A ATOM 8 N LIG 1 4.912 -1.388 -1.068 0.00 0.00 -0.213 NA ATOM 9 C LIG 1 3.768 -0.888 -0.546 0.00 0.00 +0.235 A ATOM 10 F LIG 1 2.665 -1.609 -0.808 0.00 0.00 -0.182 F ATOM 11 C LIG 1 3.659 0.299 0.208 0.00 0.00 +0.085 A ATOM 12 C LIG 1 4.872 0.971 0.430 0.00 0.00 +0.030 A ATOM 13 C LIG 1 6.072 0.486 -0.089 0.00 0.00 +0.035 A BRANCH 7 17 ATOM 14 C LIG 1 9.636 -1.859 -0.979 0.00 0.00 +0.128 C ATOM 15 N LIG 1 8.410 -1.219 -0.572 0.00 0.00 -0.313 N ATOM 16 H LIG 1 8.254 -1.092 0.420 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 7.303 -1.246 -1.409 0.00 0.00 +0.262 C ATOM 18 O LIG 1 7.332 -1.700 -2.547 0.00 0.00 -0.269 OA ENDBRANCH 7 17 ENDBRANCH 1 11 BRANCH 4 19 ATOM 19 C LIG 1 -0.975 1.935 -0.010 0.00 0.00 +0.122 C BRANCH 19 20 ATOM 20 C LIG 1 -2.348 1.315 0.108 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -2.723 0.248 -0.708 0.00 0.00 +0.132 A ATOM 22 F LIG 1 -1.843 -0.241 -1.595 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -3.996 -0.339 -0.629 0.00 0.00 +0.005 A ATOM 24 C LIG 1 -4.312 -1.489 -1.546 0.00 0.00 +0.118 C ATOM 25 C LIG 1 -5.695 -2.081 -1.424 0.00 0.00 +0.170 C ATOM 26 C LIG 1 -6.642 -1.526 -0.437 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -6.270 -0.458 0.378 0.00 0.00 +0.082 A ATOM 28 N LIG 1 -7.126 0.073 1.295 0.00 0.00 -0.251 NA ATOM 29 C LIG 1 -8.362 -0.474 1.394 0.00 0.00 +0.149 A ATOM 30 C LIG 1 -8.792 -1.532 0.616 0.00 0.00 +0.142 A ATOM 31 F LIG 1 -10.026 -2.028 0.761 0.00 0.00 -0.204 F ATOM 32 C LIG 1 -7.924 -2.072 -0.316 0.00 0.00 +0.053 A ATOM 33 O LIG 1 -6.052 -3.022 -2.132 0.00 0.00 -0.292 OA ATOM 34 C LIG 1 -4.936 0.152 0.291 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -4.555 1.231 1.111 0.00 0.00 +0.011 A ATOM 36 C LIG 1 -3.284 1.806 1.022 0.00 0.00 +0.008 A ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 4