REMARK Name = BDB018026 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.803 0.440 1.643 0.00 0.00 -0.297 N ATOM 2 C LIG 1 1.090 -0.502 0.923 0.00 0.00 +0.221 C ATOM 3 O LIG 1 1.243 -1.712 1.087 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 0.180 0.044 -0.173 0.00 0.00 +0.102 C ATOM 5 C LIG 1 -0.996 -0.898 -0.471 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -2.101 0.058 -0.957 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -3.487 -0.559 -1.067 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.004 -0.349 -2.348 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.245 -0.805 -2.743 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -5.985 -1.525 -1.807 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -5.478 -1.781 -0.523 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -7.539 -2.128 -2.238 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -3.084 0.313 -3.141 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -3.201 0.542 -4.117 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -4.217 -1.304 -0.149 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.945 1.287 -0.103 0.00 0.00 -0.281 NA ATOM 17 C LIG 1 -1.898 0.545 -2.458 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -0.902 1.048 -2.958 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.473 1.413 0.108 0.00 0.00 +0.072 C ATOM 20 C LIG 1 0.072 2.100 1.361 0.00 0.00 +0.038 C ATOM 21 C LIG 1 1.570 1.860 1.446 0.00 0.00 +0.109 C ENDROOT BRANCH 5 22 ATOM 22 C LIG 1 -0.707 -2.096 -1.365 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -1.268 -3.343 -1.040 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -2.039 -3.449 0.056 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -1.046 -4.471 -1.831 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -1.755 -5.986 -1.419 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -0.253 -4.376 -2.971 0.00 0.00 +0.023 A ATOM 28 C LIG 1 0.315 -3.150 -3.312 0.00 0.00 +0.002 A ATOM 29 C LIG 1 0.091 -2.021 -2.518 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 30 ATOM 30 C LIG 1 2.917 0.023 2.488 0.00 0.00 +0.142 C BRANCH 30 34 ATOM 31 C LIG 1 6.697 0.580 0.465 0.00 0.00 +0.059 A ATOM 32 C LIG 1 6.288 1.485 1.451 0.00 0.00 +0.015 A ATOM 33 C LIG 1 5.069 1.305 2.111 0.00 0.00 +0.006 A ATOM 34 C LIG 1 4.247 0.215 1.795 0.00 0.00 -0.030 A ATOM 35 C LIG 1 4.661 -0.687 0.804 0.00 0.00 +0.006 A ATOM 36 C LIG 1 5.879 -0.508 0.143 0.00 0.00 +0.015 A BRANCH 31 38 ATOM 37 O LIG 1 8.759 1.738 0.016 0.00 0.00 -0.245 OA ATOM 38 C LIG 1 7.998 0.815 -0.208 0.00 0.00 +0.337 C BRANCH 38 39 ATOM 39 O LIG 1 8.285 -0.118 -1.133 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 9.156 0.161 -1.485 0.00 0.00 +0.295 HD ENDBRANCH 38 39 ENDBRANCH 31 38 ENDBRANCH 30 34 ENDBRANCH 1 30 BRANCH 16 41 ATOM 41 C LIG 1 -2.776 1.336 1.097 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -2.918 2.750 1.599 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -2.636 3.109 3.041 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -4.050 3.080 2.548 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 16 41 TORSDOF 7