REMARK Name = BDB001503 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.191 -0.271 -2.680 0.00 0.00 +0.221 A ATOM 2 N LIG 1 2.525 -0.163 -2.536 0.00 0.00 -0.196 NA ATOM 3 C LIG 1 3.281 0.073 -3.629 0.00 0.00 +0.164 A ATOM 4 C LIG 1 2.700 0.187 -4.880 0.00 0.00 +0.181 A ATOM 5 F LIG 1 3.428 0.431 -5.979 0.00 0.00 -0.200 F ATOM 6 C LIG 1 1.339 0.059 -4.945 0.00 0.00 +0.156 A ATOM 7 N LIG 1 0.570 -0.169 -3.865 0.00 0.00 -0.220 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 0.497 -0.505 -1.498 0.00 0.00 -0.284 N ATOM 9 H LIG 1 1.152 -0.517 -0.730 0.00 0.00 +0.155 HD BRANCH 8 13 ATOM 10 C LIG 1 -3.567 -0.930 -0.367 0.00 0.00 -0.039 A ATOM 11 C LIG 1 -2.533 -1.026 0.569 0.00 0.00 +0.006 A ATOM 12 C LIG 1 -1.200 -0.879 0.169 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -0.857 -0.624 -1.168 0.00 0.00 +0.034 A ATOM 14 C LIG 1 -1.900 -0.527 -2.093 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.237 -0.671 -1.701 0.00 0.00 +0.006 A BRANCH 10 16 ATOM 16 C LIG 1 -5.008 -1.086 0.056 0.00 0.00 +0.131 C BRANCH 16 21 ATOM 17 N LIG 1 -10.021 0.414 0.711 0.00 0.00 -0.300 NA ATOM 18 C LIG 1 -9.115 1.565 0.489 0.00 0.00 +0.103 C ATOM 19 C LIG 1 -7.711 1.427 1.106 0.00 0.00 +0.123 C ATOM 20 N LIG 1 -7.037 0.205 0.668 0.00 0.00 -0.299 N ATOM 21 C LIG 1 -5.648 0.186 0.607 0.00 0.00 +0.220 C ATOM 22 O LIG 1 -4.979 1.143 1.000 0.00 0.00 -0.275 OA ATOM 23 C LIG 1 -7.910 -0.927 0.343 0.00 0.00 +0.123 C ATOM 24 C LIG 1 -9.279 -0.820 1.041 0.00 0.00 +0.103 C BRANCH 17 26 ATOM 25 C LIG 1 -12.121 -0.354 1.829 0.00 0.00 +0.020 C ATOM 26 C LIG 1 -11.054 0.729 1.708 0.00 0.00 +0.081 C ENDBRANCH 17 26 ENDBRANCH 16 21 ENDBRANCH 10 16 ENDBRANCH 8 13 ENDBRANCH 1 8 BRANCH 3 27 ATOM 27 N LIG 1 4.694 0.172 -3.541 0.00 0.00 -0.297 N ATOM 28 H LIG 1 5.032 0.885 -4.180 0.00 0.00 +0.154 HD BRANCH 27 29 ATOM 29 C LIG 1 5.544 -0.032 -2.436 0.00 0.00 +0.032 A ATOM 30 C LIG 1 5.221 -0.876 -1.368 0.00 0.00 +0.024 A ATOM 31 C LIG 1 6.116 -1.084 -0.312 0.00 0.00 +0.015 A ATOM 32 C LIG 1 7.362 -0.454 -0.310 0.00 0.00 +0.037 A ATOM 33 C LIG 1 7.722 0.355 -1.392 0.00 0.00 +0.015 A ATOM 34 C LIG 1 6.820 0.555 -2.445 0.00 0.00 +0.024 A BRANCH 32 35 ATOM 35 C LIG 1 8.287 -0.701 0.834 0.00 0.00 +0.248 C ATOM 36 N LIG 1 9.082 0.374 1.179 0.00 0.00 -0.280 N ATOM 37 H LIG 1 8.908 1.258 0.715 0.00 0.00 +0.155 HD ATOM 38 O LIG 1 8.253 -1.793 1.386 0.00 0.00 -0.270 OA BRANCH 36 39 ATOM 39 C LIG 1 10.073 0.435 2.189 0.00 0.00 +0.052 A ATOM 40 C LIG 1 10.719 1.666 2.417 0.00 0.00 +0.062 A ATOM 41 CL LIG 1 10.312 3.071 1.488 0.00 0.00 -0.082 Cl ATOM 42 C LIG 1 11.708 1.791 3.397 0.00 0.00 +0.022 A ATOM 43 C LIG 1 12.068 0.684 4.162 0.00 0.00 +0.002 A ATOM 44 C LIG 1 11.441 -0.541 3.943 0.00 0.00 +0.002 A ATOM 45 C LIG 1 10.451 -0.665 2.962 0.00 0.00 +0.025 A ENDBRANCH 36 39 ENDBRANCH 32 35 ENDBRANCH 27 29 ENDBRANCH 3 27 TORSDOF 9