REMARK Name = BDB050099 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.344 -2.096 0.760 0.00 0.00 -0.029 C ATOM 2 C LIG 1 -2.580 -3.575 0.513 0.00 0.00 +0.056 C ATOM 3 C LIG 1 -3.808 -4.164 1.256 0.00 0.00 +0.076 C ATOM 4 N LIG 1 -4.003 -3.500 2.562 0.00 0.00 -0.303 NA ATOM 5 H LIG 1 -3.131 -3.525 3.092 0.00 0.00 +0.123 HD ATOM 6 C LIG 1 -4.327 -2.070 2.295 0.00 0.00 +0.107 C ATOM 7 C LIG 1 -5.681 -1.982 1.551 0.00 0.00 +0.131 C ATOM 8 N LIG 1 -5.729 -2.787 0.321 0.00 0.00 -0.298 N ATOM 9 C LIG 1 -6.774 -2.518 -0.559 0.00 0.00 +0.213 C ATOM 10 O LIG 1 -7.519 -1.548 -0.428 0.00 0.00 -0.276 OA ATOM 11 C LIG 1 -6.949 -3.461 -1.723 0.00 0.00 +0.109 C ATOM 12 C LIG 1 -5.106 -4.113 0.407 0.00 0.00 +0.126 C ATOM 13 C LIG 1 -3.209 -1.391 1.526 0.00 0.00 +0.037 C ENDROOT BRANCH 1 17 ATOM 14 C LIG 1 1.362 -0.585 -0.807 0.00 0.00 +0.121 A ATOM 15 C LIG 1 1.119 -0.586 0.567 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -0.089 -1.070 1.075 0.00 0.00 +0.012 A ATOM 17 C LIG 1 -1.080 -1.556 0.215 0.00 0.00 -0.021 A ATOM 18 C LIG 1 -0.823 -1.569 -1.161 0.00 0.00 +0.012 A ATOM 19 C LIG 1 0.386 -1.077 -1.671 0.00 0.00 +0.046 A BRANCH 14 20 ATOM 20 O LIG 1 2.578 -0.080 -1.167 0.00 0.00 -0.492 OA BRANCH 20 21 ATOM 21 C LIG 1 2.921 -0.116 -2.552 0.00 0.00 +0.231 C BRANCH 21 22 ATOM 22 C LIG 1 4.322 0.461 -2.722 0.00 0.00 +0.069 C BRANCH 22 23 ATOM 23 C LIG 1 5.364 -0.343 -1.948 0.00 0.00 +0.163 C BRANCH 23 24 ATOM 24 O LIG 1 6.685 0.117 -2.247 0.00 0.00 -0.375 OA BRANCH 24 25 ATOM 25 C LIG 1 7.098 1.229 -1.441 0.00 0.00 +0.198 C BRANCH 25 27 ATOM 26 C LIG 1 7.416 1.653 1.047 0.00 0.00 +0.125 A ATOM 27 C LIG 1 7.574 0.806 -0.067 0.00 0.00 +0.020 A ATOM 28 C LIG 1 8.236 -0.424 0.097 0.00 0.00 +0.009 A ATOM 29 C LIG 1 8.700 -0.826 1.348 0.00 0.00 +0.001 A ATOM 30 C LIG 1 8.520 0.004 2.449 0.00 0.00 +0.004 A ATOM 31 C LIG 1 7.884 1.240 2.300 0.00 0.00 +0.046 A BRANCH 26 33 ATOM 32 C LIG 1 6.601 3.723 1.911 0.00 0.00 +0.277 C ATOM 33 O LIG 1 6.805 2.856 0.803 0.00 0.00 -0.495 OA ENDBRANCH 26 33 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 14 20 ENDBRANCH 1 17 BRANCH 13 34 ATOM 34 C LIG 1 -2.936 0.021 1.913 0.00 0.00 +0.245 C ATOM 35 N LIG 1 -3.092 1.025 0.951 0.00 0.00 -0.290 N ATOM 36 O LIG 1 -2.542 0.228 3.063 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -4.192 0.992 -0.001 0.00 0.00 +0.077 C ATOM 38 C LIG 1 -4.309 0.036 -1.158 0.00 0.00 +0.024 C ATOM 39 C LIG 1 -4.019 1.472 -1.426 0.00 0.00 +0.024 C ENDBRANCH 35 37 BRANCH 35 40 ATOM 40 C LIG 1 -2.675 2.361 1.407 0.00 0.00 +0.143 C BRANCH 40 41 ATOM 41 C LIG 1 -2.117 3.258 0.328 0.00 0.00 -0.029 A ATOM 42 C LIG 1 -0.901 2.939 -0.298 0.00 0.00 +0.025 A ATOM 43 C LIG 1 -0.391 3.764 -1.299 0.00 0.00 +0.041 A ATOM 44 CL LIG 1 1.091 3.356 -2.074 0.00 0.00 -0.084 Cl ATOM 45 C LIG 1 -1.075 4.916 -1.683 0.00 0.00 +0.020 A ATOM 46 C LIG 1 -2.278 5.246 -1.060 0.00 0.00 +0.002 A ATOM 47 C LIG 1 -2.797 4.423 -0.059 0.00 0.00 +0.005 A ENDBRANCH 40 41 ENDBRANCH 35 40 ENDBRANCH 13 34 TORSDOF 13