REMARK Name = BDB016431 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.349 -1.844 0.689 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -2.515 -2.301 0.076 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -2.678 -3.616 -0.133 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -3.511 -1.417 -0.341 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -4.577 -1.933 -0.971 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -3.383 -0.030 -0.166 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -2.199 0.432 0.463 0.00 0.00 +0.063 A ATOM 8 C LIG 1 -1.191 -0.464 0.869 0.00 0.00 +0.022 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -2.000 1.895 0.661 0.00 0.00 +0.269 C ATOM 10 N LIG 1 -1.462 2.272 1.875 0.00 0.00 -0.191 N ATOM 11 H LIG 1 -0.975 1.619 2.476 0.00 0.00 +0.183 HD ATOM 12 O LIG 1 -2.342 2.666 -0.231 0.00 0.00 -0.268 OA BRANCH 10 13 ATOM 13 O LIG 1 -0.957 3.595 1.910 0.00 0.00 -0.283 OA ATOM 14 C LIG 1 -1.929 4.434 2.526 0.00 0.00 +0.226 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 15 ATOM 15 N LIG 1 -4.389 0.893 -0.531 0.00 0.00 -0.309 N ATOM 16 H LIG 1 -4.011 1.812 -0.800 0.00 0.00 +0.152 HD BRANCH 15 17 ATOM 17 C LIG 1 -5.784 0.806 -0.681 0.00 0.00 +0.067 A ATOM 18 C LIG 1 -6.442 1.739 -1.502 0.00 0.00 +0.145 A ATOM 19 F LIG 1 -5.726 2.702 -2.104 0.00 0.00 -0.204 F ATOM 20 C LIG 1 -7.817 1.704 -1.716 0.00 0.00 +0.054 A ATOM 21 C LIG 1 -8.571 0.713 -1.098 0.00 0.00 +0.016 A ATOM 22 I LIG 1 -10.624 0.635 -1.397 0.00 0.00 -0.044 I ATOM 23 C LIG 1 -7.952 -0.227 -0.274 0.00 0.00 +0.016 A ATOM 24 C LIG 1 -6.567 -0.178 -0.070 0.00 0.00 +0.027 A ENDBRANCH 15 17 ENDBRANCH 6 15 BRANCH 1 25 ATOM 25 C LIG 1 -0.266 -2.812 1.094 0.00 0.00 +0.076 C BRANCH 25 29 ATOM 26 C LIG 1 2.889 -2.373 -0.952 0.00 0.00 +0.175 A ATOM 27 C LIG 1 1.935 -2.183 0.043 0.00 0.00 +0.168 A ATOM 28 F LIG 1 2.078 -1.222 0.968 0.00 0.00 -0.202 F ATOM 29 C LIG 1 0.796 -2.986 0.042 0.00 0.00 -0.003 A ATOM 30 C LIG 1 0.659 -3.931 -0.983 0.00 0.00 +0.026 A ATOM 31 C LIG 1 1.661 -4.031 -1.942 0.00 0.00 +0.113 A ATOM 32 N LIG 1 2.776 -3.267 -1.953 0.00 0.00 -0.236 NA BRANCH 26 33 ATOM 33 N LIG 1 4.091 -1.628 -1.030 0.00 0.00 -0.187 N ATOM 34 H LIG 1 4.484 -1.812 -1.952 0.00 0.00 +0.176 HD BRANCH 33 35 ATOM 35 S LIG 1 5.240 -2.094 0.096 0.00 0.00 +0.111 S ATOM 36 O LIG 1 6.132 -3.021 -0.556 0.00 0.00 -0.138 OA ATOM 37 O LIG 1 4.624 -2.374 1.368 0.00 0.00 -0.138 OA BRANCH 35 38 ATOM 38 N LIG 1 6.040 -0.641 0.262 0.00 0.00 -0.175 NA ATOM 39 H LIG 1 5.451 0.060 0.716 0.00 0.00 +0.149 HD BRANCH 38 40 ATOM 40 C LIG 1 6.790 -0.110 -0.891 0.00 0.00 +0.135 C BRANCH 40 41 ATOM 41 C LIG 1 7.479 1.191 -0.473 0.00 0.00 +0.176 C BRANCH 41 43 ATOM 42 C LIG 1 7.051 3.376 0.309 0.00 0.00 +0.194 C ATOM 43 O LIG 1 6.473 2.149 -0.119 0.00 0.00 -0.382 OA ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 26 33 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 12