REMARK Name = BDB013914 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.041 -0.569 -0.080 0.00 0.00 +0.160 C ATOM 2 C LIG 1 -1.828 -0.334 0.847 0.00 0.00 +0.240 C ATOM 3 O LIG 1 -2.025 -0.120 2.051 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.550 -0.445 0.292 0.00 0.00 -0.265 N ATOM 5 C LIG 1 -0.321 -0.651 -1.106 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -1.045 0.072 -2.076 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -0.814 -0.165 -3.441 0.00 0.00 +0.005 A ATOM 8 C LIG 1 0.138 -1.096 -3.848 0.00 0.00 +0.000 A ATOM 9 C LIG 1 0.868 -1.798 -2.897 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -2.017 1.150 -1.675 0.00 0.00 +0.039 C ATOM 11 C LIG 1 0.641 -1.575 -1.537 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -3.282 0.589 -1.046 0.00 0.00 +0.036 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -5.349 -1.414 0.338 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -4.214 -0.775 0.773 0.00 0.00 -0.303 N ATOM 15 H LIG 1 -4.098 -0.535 1.754 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -5.485 -1.821 -0.815 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -6.431 -1.591 1.427 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -6.054 -2.776 2.313 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 -8.337 -0.634 0.264 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -7.755 -1.850 0.820 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 -7.607 -2.511 0.050 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 4 22 ATOM 22 C LIG 1 0.599 -0.416 1.216 0.00 0.00 +0.153 C BRANCH 22 23 ATOM 23 C LIG 1 1.693 0.585 0.849 0.00 0.00 +0.020 A ATOM 24 C LIG 1 3.037 0.175 0.561 0.00 0.00 -0.010 A ATOM 25 C LIG 1 3.978 1.161 0.168 0.00 0.00 -0.017 A ATOM 26 C LIG 1 5.303 0.808 -0.147 0.00 0.00 +0.020 A ATOM 27 C LIG 1 5.749 -0.514 -0.060 0.00 0.00 +0.021 A ATOM 28 C LIG 1 4.838 -1.494 0.326 0.00 0.00 +0.012 A ATOM 29 C LIG 1 3.594 2.503 0.091 0.00 0.00 +0.012 A ATOM 30 C LIG 1 2.302 2.903 0.422 0.00 0.00 +0.046 A ATOM 31 C LIG 1 3.516 -1.155 0.639 0.00 0.00 +0.009 A ATOM 32 C LIG 1 1.354 1.960 0.813 0.00 0.00 +0.125 A BRANCH 27 33 ATOM 33 C LIG 1 7.119 -0.895 -0.384 0.00 0.00 +0.182 A ATOM 34 N LIG 1 8.269 -0.280 0.045 0.00 0.00 -0.228 N ATOM 35 C LIG 1 8.440 0.818 0.955 0.00 0.00 +0.176 C ATOM 36 N LIG 1 9.344 -0.905 -0.461 0.00 0.00 -0.044 NA ATOM 37 N LIG 1 8.858 -1.915 -1.164 0.00 0.00 -0.023 NA ATOM 38 N LIG 1 7.487 -1.934 -1.113 0.00 0.00 -0.108 NA ENDBRANCH 27 33 BRANCH 32 39 ATOM 39 O LIG 1 0.073 2.278 1.184 0.00 0.00 -0.495 OA ATOM 40 C LIG 1 -0.275 3.652 1.281 0.00 0.00 +0.277 C ENDBRANCH 32 39 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 7