REMARK Name = BDB041346 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.601 0.408 0.091 0.00 0.00 -0.324 N ATOM 2 C LIG 1 1.513 0.243 1.070 0.00 0.00 +0.120 C ATOM 3 C LIG 1 0.139 0.500 0.409 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.019 1.856 -0.169 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 1.278 2.381 -0.651 0.00 0.00 +0.103 C ATOM 6 C LIG 1 2.335 1.319 -1.035 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.205 -1.674 0.379 0.00 0.00 +0.129 A ATOM 8 N LIG 1 5.865 -1.175 -0.833 0.00 0.00 -0.213 NA ATOM 9 C LIG 1 4.687 -0.508 -0.888 0.00 0.00 +0.235 A ATOM 10 F LIG 1 4.360 -0.051 -2.110 0.00 0.00 -0.182 F ATOM 11 C LIG 1 3.797 -0.290 0.189 0.00 0.00 +0.085 A ATOM 12 C LIG 1 4.220 -0.838 1.409 0.00 0.00 +0.030 A ATOM 13 C LIG 1 5.426 -1.535 1.515 0.00 0.00 +0.035 A BRANCH 7 17 ATOM 14 C LIG 1 9.407 -3.222 -0.901 0.00 0.00 +0.128 C ATOM 15 N LIG 1 8.204 -2.453 -0.738 0.00 0.00 -0.313 N ATOM 16 H LIG 1 7.729 -2.063 -1.549 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 7.506 -2.416 0.451 0.00 0.00 +0.262 C ATOM 18 O LIG 1 7.884 -2.943 1.490 0.00 0.00 -0.269 OA ENDBRANCH 7 17 ENDBRANCH 1 11 BRANCH 4 19 ATOM 19 C LIG 1 -1.032 1.867 -1.238 0.00 0.00 +0.122 C BRANCH 19 20 ATOM 20 C LIG 1 -2.427 1.572 -0.740 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -3.168 0.517 -1.273 0.00 0.00 +0.152 A ATOM 22 F LIG 1 -2.633 -0.257 -2.232 0.00 0.00 -0.203 F ATOM 23 C LIG 1 -4.463 0.243 -0.825 0.00 0.00 +0.087 A ATOM 24 N LIG 1 -5.176 -0.830 -1.383 0.00 0.00 -0.319 N ATOM 25 H LIG 1 -4.738 -1.390 -2.107 0.00 0.00 +0.169 HD ATOM 26 C LIG 1 -6.452 -1.184 -1.016 0.00 0.00 +0.258 A ATOM 27 C LIG 1 -7.104 -0.376 0.036 0.00 0.00 +0.065 A ATOM 28 C LIG 1 -6.420 0.695 0.608 0.00 0.00 +0.085 A ATOM 29 N LIG 1 -6.974 1.471 1.580 0.00 0.00 -0.254 NA ATOM 30 C LIG 1 -8.230 1.166 1.980 0.00 0.00 +0.111 A ATOM 31 C LIG 1 -8.974 0.119 1.461 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -8.399 -0.668 0.469 0.00 0.00 +0.017 A ATOM 33 O LIG 1 -7.030 -2.132 -1.536 0.00 0.00 -0.267 OA ATOM 34 C LIG 1 -5.059 1.026 0.174 0.00 0.00 +0.027 A ATOM 35 C LIG 1 -4.316 2.091 0.707 0.00 0.00 +0.012 A ATOM 36 C LIG 1 -3.018 2.362 0.256 0.00 0.00 +0.008 A ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 4