REMARK Name = BDB034641 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.122 -0.410 1.555 0.00 0.00 +0.267 C ATOM 2 N LIG 1 0.284 -0.509 1.459 0.00 0.00 -0.292 N ATOM 3 O LIG 1 -1.672 0.207 2.475 0.00 0.00 -0.268 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 0.984 -1.278 0.400 0.00 0.00 +0.091 C ATOM 5 C LIG 1 2.309 -0.647 -0.084 0.00 0.00 +0.038 C ATOM 6 C LIG 1 3.114 -1.688 -0.867 0.00 0.00 +0.092 C ATOM 7 C LIG 1 3.497 -2.867 0.053 0.00 0.00 +0.094 C ATOM 8 N LIG 1 2.556 -3.104 1.156 0.00 0.00 -0.313 NA ATOM 9 H LIG 1 2.615 -4.075 1.463 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 1.174 -2.776 0.789 0.00 0.00 +0.103 C BRANCH 6 11 ATOM 11 C LIG 1 4.319 -1.103 -1.510 0.00 0.00 +0.222 A ATOM 12 O LIG 1 5.150 -0.332 -0.742 0.00 0.00 -0.424 OA ATOM 13 C LIG 1 6.120 0.020 -1.644 0.00 0.00 +0.221 A ATOM 14 N LIG 1 5.905 -0.492 -2.838 0.00 0.00 -0.112 NA ATOM 15 N LIG 1 4.738 -1.221 -2.751 0.00 0.00 -0.112 NA BRANCH 13 16 ATOM 16 C LIG 1 7.338 0.915 -1.303 0.00 0.00 +0.088 C ATOM 17 C LIG 1 8.194 0.417 -0.120 0.00 0.00 +0.088 C ATOM 18 C LIG 1 8.332 1.896 0.307 0.00 0.00 +0.250 C ATOM 19 F LIG 1 8.300 2.129 1.637 0.00 0.00 -0.206 F ATOM 20 F LIG 1 9.418 2.537 -0.180 0.00 0.00 -0.206 F ATOM 21 C LIG 1 7.014 2.162 -0.454 0.00 0.00 +0.088 C ENDBRANCH 13 16 ENDBRANCH 6 11 ENDBRANCH 2 4 BRANCH 1 23 ATOM 22 C LIG 1 -3.159 -0.291 0.080 0.00 0.00 +0.059 A ATOM 23 C LIG 1 -2.027 -1.015 0.518 0.00 0.00 +0.146 A ATOM 24 N LIG 1 -1.723 -2.284 0.124 0.00 0.00 -0.248 NA ATOM 25 C LIG 1 -2.547 -2.846 -0.786 0.00 0.00 +0.115 A ATOM 26 C LIG 1 -3.661 -2.228 -1.347 0.00 0.00 -0.024 A ATOM 27 C LIG 1 -3.944 -0.931 -0.886 0.00 0.00 +0.030 A BRANCH 26 28 ATOM 28 C LIG 1 -4.536 -2.922 -2.360 0.00 0.00 +0.021 C ATOM 29 C LIG 1 -3.940 -3.436 -3.650 0.00 0.00 +0.009 C ATOM 30 C LIG 1 -4.853 -2.248 -3.676 0.00 0.00 +0.009 C ENDBRANCH 26 28 BRANCH 22 31 ATOM 31 N LIG 1 -3.400 1.038 0.516 0.00 0.00 -0.339 N ATOM 32 H LIG 1 -2.949 1.174 1.434 0.00 0.00 +0.146 HD BRANCH 31 35 ATOM 33 C LIG 1 -6.338 2.171 -0.718 0.00 0.00 +0.121 C ATOM 34 C LIG 1 -5.894 1.409 0.555 0.00 0.00 +0.054 C ATOM 35 C LIG 1 -4.480 1.958 0.333 0.00 0.00 +0.075 C ATOM 36 C LIG 1 -4.847 2.314 -1.111 0.00 0.00 +0.054 C BRANCH 33 38 ATOM 37 C LIG 1 -8.412 3.314 -0.176 0.00 0.00 +0.194 C ATOM 38 O LIG 1 -7.035 3.420 -0.508 0.00 0.00 -0.380 OA ENDBRANCH 33 38 ENDBRANCH 31 35 ENDBRANCH 22 31 ENDBRANCH 1 23 BRANCH 2 39 ATOM 39 C LIG 1 1.058 -0.040 2.617 0.00 0.00 +0.111 C BRANCH 39 40 ATOM 40 C LIG 1 1.551 1.419 2.499 0.00 0.00 +0.000 C ATOM 41 C LIG 1 2.575 1.703 3.601 0.00 0.00 +0.009 C ATOM 42 C LIG 1 0.417 2.442 2.578 0.00 0.00 +0.009 C ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 10